Gaussian 09 GINC-KIMIK2107 CBGUSER 000010404 EM64L-G09RevD.01 16-Apr-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 232.32299999999992 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31834.inp" -scrdir="/scratch/" chk=000010404.chk nprocshared=8 mem=21GB #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 000010404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 11 12 11 12 7 11 8 12 9 13 14 10 15 16 17 18 19 20 21 22 2.0605 1.7593 1.7592 1.6768 1.677 1.4372 1.3643 1.4373 1.3641 1.5138 1.0934 1.0953 1.5139 1.0951 1.0946 1.0935 1.095 1.095 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 8 5 5 5 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 8 8 8 20 20 21 1 1 3 2 2 4 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 11 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 4 6 6 101.6233 101.6257 121.1088 121.1122 109.0071 109.9481 109.41 109.5153 109.1561 109.785 109.0094 109.4563 109.7429 109.557 109.0293 110.0273 110.9688 110.6133 110.5607 108.8617 108.8516 106.8712 110.9706 110.5967 110.5863 108.8602 108.8552 106.8576 122.7207 123.0472 114.1993 122.7193 123.0461 114.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 1 1 11 11 11 7 7 12 12 12 8 8 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 11 11 12 12 7 7 7 11 11 8 8 8 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 3 5 4 6 9 13 14 1 3 10 15 16 2 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -90.0012 -62.1964 120.0051 87.8217 -90.004 179.4017 -60.5389 60.1036 -2.0358 179.9948 179.3957 -60.7896 60.0526 -2.0023 -179.9968 -179.7212 -58.7876 59.3932 59.9526 -179.1137 -60.933 -60.2653 60.6684 178.8491 179.9824 -59.0957 59.074 60.2301 -178.8481 -60.6784 -60.2318 60.6901 178.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 132 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 22 22 22 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= 5886 NPrTT= 27306 LenC2= 5078 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.47D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00467 0.00580 0.00785 0.00969 0.01146 0.01967 0.02227 0.05237 0.05517 0.05561 0.05623 0.05641 0.05687 0.05846 0.05869 0.06778 0.07102 0.08238 0.11017 0.11282 0.12162 0.13299 0.13520 0.15037 0.15823 0.15961 0.16006 0.16013 0.16026 0.16097 0.16762 0.21943 0.22117 0.23937 0.24793 0.25355 0.26013 0.27454 0.30947 0.31017 0.31816 0.34213 0.34229 0.34242 0.34245 0.34271 0.34310 0.34371 0.34414 0.34470 0.34832 0.37748 0.38293 0.39987 0.40415 0.44924 0.51668 0.58043 0.74157 RFO step: Lambda=-9.32596694D-08. 1 2 3 0.00069766 0.00000139 0.00000000 0.00000030 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.52968 3.52002 3.45431 3.17612 3.20587 2.84905 2.59766 2.86310 2.53148 2.87960 2.09033 2.08859 2.87499 2.08514 2.09031 2.08856 2.08368 2.08383 2.08854 2.08350 2.08428 1.81003 2.09483 2.13946 2.15909 1.84786 1.88961 1.88983 1.95820 1.96535 1.90945 1.84990 1.87185 1.87041 1.97054 1.96765 1.92643 1.91197 1.93331 1.93686 1.89307 1.89289 1.89473 1.90204 1.93690 1.94369 1.88918 1.89182 1.89889 2.19507 1.98973 2.09812 1.88144 2.24700 2.15472 -1.51921 0.47956 -2.68715 -3.07143 0.06316 3.04687 -1.13328 0.93529 0.09787 -3.06731 3.02761 -1.14622 0.92238 0.06720 -3.08239 3.13915 -1.05641 1.04953 1.08135 -3.11422 -1.00827 -1.08210 1.00552 3.11147 3.13613 -1.06832 1.04998 1.09190 -3.11255 -0.99425 -1.10612 0.97261 3.09092 -0.00003 -0.00005 0.00005 -0.00004 -0.00008 0.00001 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00060 0.00009 -0.00005 -0.00027 0.00006 0.00017 -0.00008 -0.00012 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00007 0.00024 -0.00030 -0.00019 0.00017 -0.00005 -0.00008 0.00003 0.00005 0.00007 -0.00002 -0.00009 -0.00013 0.00011 0.00014 -0.00012 0.00008 0.00006 -0.00005 -0.00004 -0.00002 0.00000 0.00005 0.00010 -0.00022 0.00005 -0.00007 0.00008 0.00007 0.00020 0.00003 -0.00023 -0.00018 0.00002 0.00016 -0.00013 0.00014 0.00007 0.00031 0.00058 -0.00076 -0.00077 -0.00083 0.00071 0.00065 0.00005 0.00010 0.00017 -0.00114 -0.00083 0.00000 -0.00002 -0.00001 0.00011 0.00008 0.00009 0.00004 0.00002 0.00003 0.00082 0.00066 0.00063 0.00096 0.00080 0.00077 0.00083 0.00067 0.00064 -0.00030 -0.00001 0.00018 -0.00002 0.00001 0.00005 0.00013 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00007 0.00008 -0.00013 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 -0.00003 0.00004 -0.00008 0.00007 0.00002 -0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 -0.00064 -0.00088 0.00018 0.00072 -0.00022 -0.00020 -0.00025 0.00072 0.00050 0.00150 0.00159 0.00154 -0.00071 -0.00009 -0.00003 -0.00001 -0.00002 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 -0.00005 0.00033 0.00026 0.00031 0.00025 0.00019 0.00024 0.00022 0.00016 0.00021 -0.00025 -0.00060 0.00028 -0.00007 -0.00026 0.00011 0.00030 -0.00013 -0.00014 -0.00003 -0.00002 -0.00006 0.00004 -0.00001 -0.00007 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00006 0.00016 -0.00022 -0.00032 0.00018 -0.00007 -0.00002 -0.00001 0.00006 0.00012 -0.00007 -0.00011 -0.00009 0.00002 0.00022 -0.00010 0.00005 0.00009 -0.00006 -0.00007 -0.00002 0.00000 0.00007 0.00005 -0.00021 0.00009 -0.00011 0.00009 0.00008 0.00020 0.00005 -0.00025 -0.00017 0.00005 0.00012 -0.00014 -0.00050 -0.00080 0.00049 0.00130 -0.00098 -0.00097 -0.00107 0.00142 0.00114 0.00155 0.00169 0.00171 -0.00185 -0.00092 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00115 0.00092 0.00094 0.00121 0.00099 0.00101 0.00105 0.00083 0.00085 4.52943 3.51942 3.45459 3.17605 3.20561 2.84916 2.59795 2.86297 2.53134 2.87957 2.09032 2.08854 2.87503 2.08514 2.09024 2.08855 2.08365 2.08378 2.08850 2.08349 2.08422 1.81019 2.09461 2.13914 2.15927 1.84778 1.88959 1.88982 1.95825 1.96546 1.90938 1.84979 1.87176 1.87043 1.97075 1.96755 1.92648 1.91205 1.93325 1.93679 1.89305 1.89288 1.89480 1.90210 1.93669 1.94378 1.88907 1.89191 1.89898 2.19526 1.98978 2.09787 1.88127 2.24706 2.15484 -1.51935 0.47906 -2.68796 -3.07094 0.06446 3.04589 -1.13425 0.93422 0.09930 -3.06616 3.02916 -1.14453 0.92409 0.06535 -3.08331 3.13913 -1.05644 1.04951 1.08137 -3.11420 -1.00825 -1.08211 1.00550 3.11145 3.13728 -1.06740 1.05093 1.09312 -3.11157 -0.99324 -1.10506 0.97344 3.09177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.002331 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 11 12 11 12 7 11 8 12 9 13 14 10 15 16 17 18 19 20 21 22 2.397 1.8627 1.8279 1.6807 1.6965 1.5077 1.3746 1.5151 1.3396 1.5238 1.1062 1.1052 1.5214 1.1034 1.1061 1.1052 1.1026 1.1027 1.1052 1.1025 1.103 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 7 8 5 5 5 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 8 8 8 20 20 21 1 1 3 2 2 4 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 11 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 4 6 6 103.7071 120.0251 122.582 123.7067 105.8743 108.2668 108.2792 112.1964 112.606 109.4035 105.9917 107.2492 107.1664 112.9035 112.7381 110.3764 109.5477 110.7704 110.9741 108.465 108.4543 108.5601 108.9791 110.976 111.3655 108.2419 108.3933 108.7986 125.768 114.003 120.2134 107.7985 128.7439 123.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 2 2 1 1 11 11 11 7 7 12 12 12 8 8 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 11 11 12 12 7 7 7 11 11 8 8 8 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 3 5 4 6 9 13 14 1 3 10 15 16 2 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -87.0442 27.4769 -153.9625 -175.98 3.6188 174.5726 -64.9321 53.5883 5.6078 -175.7437 173.4692 -65.6737 52.8483 3.85 -176.6079 179.86 -60.5281 60.1339 61.9567 -178.4314 -57.7695 -61.9998 57.6121 178.2741 179.6872 -61.2103 60.1596 62.5614 -178.3362 -56.9663 -63.3759 55.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.32299999999992 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060533 0.000000 3.015975 3.591521 0.000000 3.916541 3.015997 4.764018 0.000000 2.752088 4.025743 2.559006 4.068242 0.000000 3.727920 2.751833 5.902143 2.558997 5.236438 0.000000 3.076259 4.475889 3.927429 4.113593 1.437154 4.943869 0.000000 3.929554 3.076108 6.476213 3.927585 6.005029 1.437289 5.702624 0.000000 4.580898 5.890067 4.923030 4.989206 2.402972 6.127367 1.513843 7.003967 0.000000 5.267652 4.580809 7.918527 4.923193 7.188415 2.403166 6.658076 1.513906 7.825280 0.000000 1.759275 2.966744 1.676845 3.921720 1.364267 4.769861 2.439804 5.356562 3.701365 6.694451 0.000000 2.966739 1.759202 4.656100 1.676968 4.254934 1.364061 4.281431 2.439786 5.512505 3.701364 3.689004 0.000000 2.999666 4.009608 4.299198 3.241796 2.081635 3.998885 1.093417 4.876152 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0.87887 0.94466 0.79598 0.07397 0.13791 0.08406 1.17418 0.81434 0.72730 0.67682 0.90523 0.89696 0.93800 0.16866 0.15323 0.22043 1.17418 0.81434 0.72710 0.67710 0.89481 0.90629 0.93929 0.15536 0.17074 0.21576 1.17459 0.81399 0.79289 0.58281 0.85106 0.86321 0.80438 0.19586 0.14007 0.25790 1.17460 0.81396 0.79217 0.59705 0.79421 0.83834 0.88303 0.19912 0.23037 0.19084 0.51660 0.24458 0.51899 0.25928 0.51700 0.24629 0.51793 0.25427 0.51067 0.27240 0.51154 0.25359 0.51094 0.24649 0.51037 0.26947 0.51158 0.25355 0.51129 0.24996 -3.3440 -3.1168 -3.7101 5.8874 -94.2118 -102.7102 -104.2597 -11.4864 2.3530 2.7051 6.1821 -2.3163 -3.8658 -11.4864 2.3530 2.7051 -98.3504 -103.2687 -24.4302 -6.2966 -48.1425 -31.6747 -7.3749 -27.9772 -7.2453 -4.9235 -3186.9617 -1322.7110 -763.3577 -159.4075 37.8387 -129.7001 39.0048 23.4934 29.1846 -763.0913 -664.0930 -351.0603 20.3284 5.7253 -41.9190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.32299999999992 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397003 0.000000 3.155062 3.646501 0.000000 5.116410 2.848718 5.469044 0.000000 2.728087 4.603729 2.653243 7.195239 0.000000 4.001809 2.863724 4.276487 2.679239 5.927294 0.000000 2.979115 5.166458 4.074085 7.946791 1.507650 6.749239 0.000000 3.443188 3.329714 3.746336 4.106186 5.060782 1.515089 5.861847 0.000000 4.491378 6.612726 5.034384 9.373396 2.419055 8.163070 1.523817 7.212125 0.000000 4.854279 4.813004 4.724554 5.067746 6.132441 2.424904 6.983462 1.521381 8.222571 0.000000 1.862715 3.366205 1.680732 5.849103 1.374620 4.605908 2.528762 3.881136 3.737742 5.073927 0.000000 3.670410 1.827943 4.197538 1.696472 5.777346 1.339601 6.534111 2.518464 7.978883 3.713352 4.423763 0.000000 2.867654 5.241842 4.447098 7.969453 2.131207 6.524439 1.106156 5.504184 2.195260 6.538214 2.854117 6.458968 0.000000 2.802648 4.768552 4.358762 7.609319 2.130687 6.755730 1.105235 6.076631 2.199621 7.348591 2.780571 6.335844 1.804839 0.000000 3.004163 3.280337 4.212666 4.456856 4.956004 2.122372 5.484178 1.103411 6.891089 2.199717 3.888151 2.840882 4.979569 5.646991 0.000000 3.002254 3.153288 2.662081 4.371429 4.165303 2.123282 5.148239 1.106144 6.429395 2.199790 2.968286 2.760130 4.941433 5.424813 1.814115 0.000000 5.061275 7.237075 6.041725 10.055054 3.395002 8.888304 2.161139 7.937954 1.105216 8.966068 4.630515 8.673982 2.544354 2.550147 7.493153 7.245019 0.000000 4.926843 6.801598 5.049065 9.519087 2.666588 8.529951 2.174746 7.699373 1.102638 8.760764 3.956803 8.235379 3.108778 2.539912 7.485386 6.830678 1.791444 0.000000 4.962536 7.136586 5.122062 9.804192 2.666306 8.346488 2.177369 7.256975 1.102714 8.095632 4.006547 8.326951 2.538332 3.113330 6.997385 6.453699 1.791385 1.790481 0.000000 4.991207 5.439254 4.847731 6.070492 5.927989 3.397014 6.722233 2.151690 7.850098 1.105206 5.063856 4.606354 6.189100 7.231886 2.546298 2.550683 8.572232 8.465651 7.598807 0.000000 5.469261 5.181504 4.711853 5.093059 6.503727 2.679921 7.529129 2.175116 8.708159 1.102541 5.410937 3.931633 7.206574 7.910219 3.112256 2.531841 9.536518 9.145577 8.545946 1.788842 0.000000 5.482593 5.264388 5.730912 5.160989 7.044559 2.676935 7.775444 2.180311 9.066420 1.102953 5.971648 3.987718 7.248616 8.077013 2.546520 3.116872 9.740668 9.653971 8.975154 1.790883 1.793274 0.000000 0.8799579 0.2632329 0.2393358 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 27306 LenC2= 4990 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.69D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1976.21291167979 -1976.22775686983 -0.014845190038 -1976.16602242644 0.061734443383 -1976.27372904788 -0.107706621441 -1976.35805823019 -0.084329182310 -1976.42774333540 -0.069685105208 -1976.43513508364 -0.007391748240 -1976.43680445820 -0.001669374562 -1976.43711422573 -0.000309767530 -1976.43717008854 -0.000055862809 -1976.43717818387 -0.000008095329 -1976.43724040442 -0.000062220543 -1976.43723824772 0.000002156692 -1976.43724044857 -0.000002200847 -1976.43724063302 -0.000000184452 -1976.43724089141 -0.000000258385 -1976.43724089412 -0.000000002713 -1976.43724089421 -0.000000000094 -1976.43724089433 -0.000000000119 -1976.43724089435 -0.000000000014 -1976.43724089 20 1.971557166808e+03 -6.999988658809e+03 1.893052513988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31561682e+00 -1.22626108e+00 -1.45966793e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011308580 -0.038312154 -0.069672204 -0.041503408 0.066424301 0.024392577 -0.000835030 0.013211594 0.001475831 0.009374877 0.001833155 0.011448142 0.004170726 0.004860762 0.000307360 0.000298206 -0.004639508 0.006679969 -0.007816023 -0.028497179 -0.008778826 -0.018283947 0.007544404 -0.023809019 0.008266468 0.004831582 0.005485371 0.000228831 -0.007862223 0.008151002 0.047282806 0.018681479 0.029723748 -0.001164117 -0.043470892 0.030835578 -0.009360089 0.000933423 0.001474667 -0.004039325 0.000729092 -0.007864634 0.000528298 0.008224445 -0.000562555 0.005754594 0.004194458 -0.005543708 -0.003119826 -0.005118440 -0.002197081 0.005201084 -0.000312440 -0.003578693 -0.000561505 -0.001337688 0.006028680 -0.002576024 0.002818515 -0.005046840 0.001719540 -0.005414777 -0.002803570 -0.004874717 0.000678092 0.003854208 0.069672204 0.018550777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1976.49283685729 -1976.49286035810 -0.000023500805 -1976.49285961539 0.000000742710 -1976.49286075708 -0.000001141687 -1976.49286076680 -0.000000009719 -1976.49286080526 -0.000000038463 -1976.49286081264 -0.000000007380 -1976.49286081286 -0.000000000224 -1976.49286081287 -0.000000000010 -1976.49286081293 -0.000000000054 -1976.49286081 10 1.970445266070e+03 -6.892620124985e+03 1.840228714890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.143570 -88.127769 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 S 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74116 1.22716 0.98002 1.00652 1.09675 0.88658 1.80360 1.79375 1.79419 0.21082 0.21232 0.21240 0.75246 0.62431 0.62926 0.84213 0.58668 0.59490 0.74127 1.22699 0.98181 1.00514 1.13056 0.84362 1.79087 1.79281 1.80502 0.21214 0.21307 0.21036 0.59910 0.60296 0.77506 0.39359 0.65954 0.82298 0.74106 1.22733 0.97778 1.00913 1.07315 0.88739 1.80094 1.80283 1.79179 0.21100 0.21096 0.21279 0.72344 0.74430 0.60387 0.72328 0.80881 0.36980 0.74111 1.22726 0.97855 1.00850 1.09114 0.89147 1.80143 1.79312 1.79945 0.21127 0.21205 0.21145 0.72395 0.62668 0.70044 0.75455 0.37880 0.69495 1.13244 0.85925 0.95812 0.87682 1.09080 1.19127 1.12135 0.25693 0.36895 0.28159 1.13239 0.85931 0.95815 0.85597 1.18232 1.01559 1.22227 0.33641 0.14497 0.40390 1.17447 0.81420 0.75335 0.61772 0.86433 0.96616 0.73642 0.08741 0.14744 0.08276 1.17449 0.81410 0.75666 0.62378 0.94799 0.66499 0.94887 0.10538 0.02922 0.17037 1.17421 0.81435 0.72655 0.68816 0.88661 0.90378 0.93343 0.15268 0.17606 0.20914 1.17420 0.81436 0.72613 0.69215 0.87894 0.90568 0.94213 0.14100 0.17132 0.22676 1.17476 0.81402 0.79717 0.59160 0.77060 0.76918 0.90594 0.17865 0.22156 0.14782 1.17470 0.81399 0.79932 0.59303 0.84038 0.86722 0.76831 0.18635 0.09177 0.23055 0.51274 0.25491 0.51073 0.24390 0.51239 0.24489 0.50501 0.23462 0.50590 0.27969 0.50738 0.25155 0.50767 0.25422 0.50509 0.27512 0.50737 0.25041 0.50782 0.25735 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 S S S S O O C C C C C C H H H H H H H H H H 0.004969 0.193103 0.080342 0.153834 -0.137524 -0.111275 -0.244275 -0.235853 -0.664973 -0.672650 -0.371310 -0.365615 0.232350 0.245369 0.242714 0.260375 0.214411 0.241070 0.238103 0.219788 0.242220 0.234827 0.00000 3.95201260e-01 -1.28998144e+00 -1.68504490e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0045 -3.2788 -4.2830 5.4866 -89.1424 -107.8972 -104.2513 4.7861 -3.0224 3.9710 11.2879 -7.4669 -3.8210 4.7861 -3.0224 3.9710 200.2275 -138.0647 -62.7643 78.4576 -83.1776 -44.5349 60.3275 -39.9956 -32.8641 17.2150 -3332.8124 -2414.9389 -728.5141 893.3883 286.7940 876.1954 -188.9730 279.9319 -195.1162 -979.0953 -677.6164 -521.0758 -54.8144 86.2852 279.3351 0 -1976.4928608 8.693E-9 3.633E-5 8.3922597,-5.551426,-2.8408337,3.5583699,-2.2470558,2.9523715 C01 [X(C6H10O2S4)] 0.3952013 -1.2899814 -1.6850449 @ 0.000002467 -0.000025676 0.000040158 0.000074023 -0.000002953 0.000010986 0.000037552 -0.000019981 -0.000025131 0.000036534 -0.000069058 -0.000023877 0.000049945 -0.000119382 0.000029290 0.000033719 -0.000012651 0.000027555 0.000019545 0.000033293 -0.000017936 0.000025131 0.000018539 -0.000002201 0.000000893 -0.000015248 0.000014877 -0.000034460 0.000006116 -0.000017638 -0.000105591 0.000135908 -0.000012109 -0.000107016 0.000029072 -0.000018764 0.000001250 0.000007856 0.000004568 -0.000017724 -0.000013838 0.000003780 0.000005994 0.000028386 0.000001074 -0.000025396 0.000001704 -0.000008633 -0.000000436 -0.000007612 0.000008725 -0.000009428 -0.000003233 -0.000008177 -0.000006027 0.000009512 -0.000005883 -0.000004233 0.000013712 0.000007900 0.000010022 0.000004381 -0.000007282 0.000013237 0.000001156 -0.000001283 232.32299999999992 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000010404 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.32299999999992 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18075.inp" -scrdir="/scratch/" chk=000010404-Freq.chk nprocshared=8 mem=21GB #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 000010404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000156 0.000044 0.106562 0.035591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.630330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.4533082583 172 376 172 63 63 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 22 22 22 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 0 232.32299999999992 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397003 0.000000 3.155061 3.646502 0.000000 5.116410 2.848718 5.469044 0.000000 2.728086 4.603729 2.653243 7.195239 0.000000 4.001809 2.863725 4.276487 2.679238 5.927294 0.000000 2.979115 5.166458 4.074085 7.946791 1.507651 6.749239 0.000000 3.443188 3.329715 3.746336 4.106186 5.060782 1.515089 5.861847 0.000000 4.491378 6.612726 5.034384 9.373396 2.419056 8.163070 1.523817 7.212125 0.000000 4.854279 4.813004 4.724554 5.067745 6.132441 2.424903 6.983462 1.521380 8.222571 0.000000 1.862715 3.366205 1.680732 5.849103 1.374620 4.605908 2.528763 3.881137 3.737743 5.073927 0.000000 3.670410 1.827944 4.197539 1.696471 5.777346 1.339602 6.534112 2.518465 7.978884 3.713352 4.423764 0.000000 2.867654 5.241842 4.447097 7.969452 2.131207 6.524439 1.106156 5.504184 2.195259 6.538214 2.854117 6.458968 0.000000 2.802648 4.768552 4.358761 7.609319 2.130686 6.755730 1.105236 6.076631 2.199621 7.348591 2.780571 6.335845 1.804839 0.000000 3.004162 3.280337 4.212666 4.456855 4.956004 2.122372 5.484178 1.103411 6.891089 2.199718 3.888151 2.840882 4.979569 5.646991 0.000000 3.002253 3.153288 2.662081 4.371428 4.165302 2.123282 5.148239 1.106144 6.429395 2.199790 2.968286 2.760131 4.941432 5.424813 1.814115 0.000000 5.061275 7.237076 6.041725 10.055054 3.395002 8.888305 2.161139 7.937955 1.105216 8.966068 4.630516 8.673982 2.544355 2.550147 7.493154 7.245020 0.000000 4.926843 6.801599 5.049065 9.519087 2.666588 8.529952 2.174746 7.699374 1.102638 8.760764 3.956803 8.235380 3.108778 2.539912 7.485386 6.830678 1.791444 0.000000 4.962535 7.136585 5.122061 9.804191 2.666306 8.346487 2.177368 7.256974 1.102714 8.095631 4.006547 8.326951 2.538332 3.113330 6.997385 6.453698 1.791384 1.790481 0.000000 4.991207 5.439254 4.847731 6.070492 5.927989 3.397014 6.722233 2.151690 7.850098 1.105207 5.063857 4.606354 6.189100 7.231887 2.546298 2.550684 8.572233 8.465651 7.598807 0.000000 5.469260 5.181504 4.711853 5.093059 6.503727 2.679920 7.529129 2.175116 8.708159 1.102541 5.410937 3.931633 7.206574 7.910219 3.112256 2.531842 9.536518 9.145577 8.545946 1.788842 0.000000 5.482593 5.264389 5.730912 5.160989 7.044560 2.676935 7.775445 2.180311 9.066420 1.102954 5.971648 3.987718 7.248616 8.077013 2.546520 3.116873 9.740668 9.653971 8.975154 1.790883 1.793274 0.000000 C6H10O2S4 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 0 232.32299999999992 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:22SSS1S1OOCCCCC3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;s1s3s5;s2s4s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8799580 0.2632329 0.2393358 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= 5886 NPrTT= 27306 LenC2= 4990 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.69D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 163 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1976.27793671855 -1976.30155950617 -0.023622787617 -1976.11999158440 0.181567921771 -1976.19463032368 -0.074638739280 -1976.47065517225 -0.276024848568 -1976.46499972582 0.005655446426 -1976.48532210670 -0.020322380882 -1976.49254984440 -0.007227737693 -1976.49260478650 -0.000054942102 -1976.49263121797 -0.000026431474 -1976.49263638813 -0.000005170153 -1976.49283414599 -0.000197757870 -1976.49283257385 0.000001572147 -1976.49283330706 -0.000000733210 -1976.49283436133 -0.000001054273 -1976.49283445960 -0.000000098272 -1976.49283446697 -0.000000007366 -1976.49283446767 -0.000000000698 -1976.49283446777 -0.000000000107 -1976.49283446779 -0.000000000014 -1976.49283446777 0.000000000015 -1976.49283447 21 1.970445359094e+03 -6.892620347695e+03 1.840228845875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 2818572288 MDV= 2707777374 LenX= 2707777374 LenY= 2707747349 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280436. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.95D-15 1.45D-09 XBig12= 1.74D+03 3.45D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.95D-15 1.45D-09 XBig12= 1.50D+03 7.70D+00. 66 vectors produced by pass 2 Test12= 9.95D-15 1.45D-09 XBig12= 1.07D+01 3.78D-01. 66 vectors produced by pass 3 Test12= 9.95D-15 1.45D-09 XBig12= 1.21D-02 1.11D-02. 51 vectors produced by pass 4 Test12= 9.95D-15 1.45D-09 XBig12= 3.24D-06 2.02D-04. 9 vectors produced by pass 5 Test12= 9.95D-15 1.45D-09 XBig12= 3.45D-10 2.54D-06. 3 vectors produced by pass 6 Test12= 9.95D-15 1.45D-09 XBig12= 6.25D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.136 -19.117 125.596 21.659 4.444 114.306 782.141 -101.306 247.359 170.015 10.388 286.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.100S 2017-04-17T01:17:33.000+02:00 -88.14356 -88.12777 -88.09358 -88.06426 -18.85095 -18.83486 -10.05094 -10.03480 -9.98150 -9.98004 -9.91082 -9.91028 -7.74155 -7.72705 -7.69466 -7.66632 -5.76662 -5.75950 -5.75090 -5.74994 -5.74585 -5.73723 -5.71770 -5.70921 -5.70817 -5.68948 -5.68348 -5.67679 -1.02881 -1.00782 -0.77782 -0.75631 -0.72485 -0.70780 -0.68048 -0.65156 -0.60219 -0.59411 -0.53194 -0.52692 -0.47018 -0.45836 -0.45463 -0.42432 -0.41423 -0.40247 -0.38607 -0.37383 -0.36792 -0.36609 -0.35891 -0.35193 -0.33413 -0.33106 -0.32064 -0.30742 -0.30353 -0.26963 -0.25695 -0.23231 -0.22914 -0.22263 -0.20088 -0.14977 -0.09915 -0.08805 -0.02343 -0.01648 0.00793 0.01983 0.07661 0.07860 0.08593 0.09581 0.11169 0.12561 0.14248 0.14438 0.14778 0.15026 0.16807 0.17058 0.17332 0.17409 0.18534 0.20168 0.23611 0.23968 0.24476 0.25643 0.25743 0.26417 0.27151 0.27942 0.29456 0.31338 0.32610 0.34096 0.34391 0.35569 0.38130 0.40839 0.41769 0.43234 0.45757 0.49253 0.51290 0.52013 0.53826 0.55502 0.55707 0.56585 0.58733 0.60407 0.61040 0.63204 0.64895 0.68360 0.71751 0.73293 0.74445 0.77458 0.78107 0.78852 0.83233 0.84728 0.86519 0.88577 0.91902 0.96829 0.98383 1.04867 1.05716 1.06004 1.06516 1.06969 1.08488 1.14632 1.16111 1.18469 1.23062 1.23884 1.61768 1.62788 5.05944 5.06375 5.08585 5.09218 5.10324 5.11579 5.12909 5.13677 5.16360 5.18340 5.18606 5.24762 7.19325 7.30349 7.37653 7.44138 22.34809 22.35465 22.46273 22.48059 22.60200 22.60636 41.44400 41.45810 191.39458 191.52721 191.62290 191.67734 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 S S S S O O C C C C C C H H H H H H H H H H 0.005009 0.193098 0.080343 0.153814 -0.137532 -0.111273 -0.244378 -0.235821 -0.664921 -0.672621 -0.371263 -0.365631 0.232372 0.245383 0.242706 0.260351 0.214403 0.241056 0.238093 0.219779 0.242217 0.234815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S S O O C C C C C C 0.005009 0.193098 0.080343 0.153814 -0.137532 -0.111273 0.233378 0.267236 0.028632 0.024189 -0.371263 -0.365631 0.00000 -1.33732043e+00 7.98734254e-01 -1.49449151e+00 2.67136269e+02 -1.91169799e+01 1.25595997e+02 2.16589865e+01 4.44397279e+00 1.14305788e+02 -6.8668 -0.0033 -0.0030 -0.0028 3.4444 6.1011 18.6977 26.1216 58.1949 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 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