Gaussian 09 GINC-KIMIK2031 CBGUSER 000189243 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.64719999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16622.inp" -scrdir="/scratch/" chk=000189243.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 3 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 7 4 6 5 8 5 10 11 12 13 7 14 15 16 17 9 18 19 20 1.8014 1.8283 1.8154 1.8301 1.7617 1.511 1.1077 1.1087 1.1083 1.1082 1.5103 1.1124 1.1075 1.1083 1.1067 1.3276 1.0877 1.0833 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 7 7 14 1 1 1 6 6 16 3 3 9 8 8 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 5 10 11 10 11 11 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 18 19 20 20 102.9789 102.8396 105.46 110.2105 109.6933 112.1799 112.1431 107.1695 105.406 109.8823 109.8837 112.1578 112.1971 107.3196 109.1022 106.8153 111.5096 111.5131 112.083 105.6732 108.163 107.1205 106.9722 112.7508 113.1573 108.3497 118.6829 117.3464 123.9707 122.8263 124.529 112.6447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 8 8 8 5 5 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 3 3 18 18 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 4 4 4 6 6 6 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 5 10 11 7 14 15 4 12 13 9 18 3 12 13 3 12 13 3 12 13 1 16 17 1 16 17 1 16 17 19 20 19 20 173.7902 52.5114 -65.2553 -84.5241 154.8068 39.8177 179.9442 -59.0137 58.8545 -179.8316 0.1962 -179.7768 60.6779 -60.2083 -59.7876 -179.3329 59.7809 60.881 -58.6642 -179.5505 -178.4815 -60.2176 63.1944 -60.7337 57.5302 -179.0577 57.5144 175.7783 -60.8096 -179.9712 0.0198 -0.0011 179.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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 20 20 20 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= 3916 NPrTT= 17985 LenC2= 3377 LenP2D= 10561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.74D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00301 0.00370 0.00472 0.00527 0.00674 0.02563 0.02979 0.03232 0.04125 0.04817 0.05337 0.05545 0.05661 0.05703 0.05962 0.05973 0.10139 0.11414 0.11508 0.13443 0.13741 0.14016 0.14921 0.15521 0.15954 0.15983 0.16399 0.19227 0.21071 0.21924 0.22118 0.22489 0.23611 0.23762 0.24164 0.25005 0.28138 0.30656 0.31292 0.31847 0.32509 0.32702 0.32768 0.32846 0.32962 0.33032 0.33258 0.33569 0.35143 0.35636 0.35850 0.42451 0.63358 RFO step: Lambda=-3.56007746D-09. 1 2 3 0.00112743 0.00000102 0.00000000 0.00000083 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59863 3.58969 3.59139 3.60505 3.44635 2.89086 2.08347 2.08563 2.08386 2.08455 2.87907 2.08121 2.08233 2.07687 2.07892 2.56117 2.07390 2.06992 2.06944 1.74219 1.72883 1.93839 1.84020 1.88693 1.94736 1.95507 1.89110 1.90015 1.88720 1.88285 1.95026 1.93260 1.90897 1.91151 1.85159 1.89757 1.94854 1.95361 1.89761 1.90654 1.84257 1.83805 1.96442 1.97209 1.93096 2.15751 1.99782 2.12643 2.09682 2.13966 2.04669 -1.47613 2.69510 0.67540 -1.52644 2.65132 0.61316 2.93573 -1.22534 0.83750 2.77060 -0.42737 3.12823 1.04498 -1.08775 -1.10732 3.09262 0.95989 1.01632 -1.06692 3.08353 3.13141 -1.11109 1.09172 -1.10635 0.93433 3.13714 1.02553 3.06622 -1.01416 3.06683 -0.06777 -0.01436 3.13423 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 -0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00008 0.00000 -0.00001 -0.00005 -0.00003 -0.00005 0.00005 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00049 -0.00046 -0.00043 0.00004 0.00010 0.00005 -0.00089 -0.00085 -0.00083 -0.00045 -0.00056 -0.00016 -0.00026 -0.00019 -0.00015 -0.00025 -0.00018 -0.00021 -0.00031 -0.00024 0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00012 -0.00008 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00004 0.00034 0.00033 0.00031 -0.00006 -0.00009 -0.00008 -0.00053 -0.00052 -0.00055 -0.00048 -0.00069 -0.00014 -0.00014 -0.00013 -0.00018 -0.00018 -0.00017 -0.00013 -0.00013 -0.00012 0.00012 0.00013 0.00014 0.00010 0.00012 0.00013 0.00017 0.00019 0.00020 -0.00027 -0.00015 -0.00005 0.00008 -0.00006 0.00001 0.00001 -0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00001 -0.00004 -0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00007 0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00015 -0.00013 -0.00012 -0.00002 0.00001 -0.00003 -0.00142 -0.00136 -0.00138 -0.00094 -0.00125 -0.00030 -0.00040 -0.00032 -0.00033 -0.00043 -0.00035 -0.00034 -0.00044 -0.00036 0.00014 0.00017 0.00013 0.00012 0.00015 0.00011 0.00015 0.00019 0.00015 -0.00039 -0.00023 -0.00006 0.00011 3.59856 3.58970 3.59140 3.60499 3.44638 2.89090 2.08346 2.08562 2.08385 2.08456 2.87911 2.08121 2.08233 2.07688 2.07893 2.56118 2.07390 2.06992 2.06943 1.74225 1.72890 1.93841 1.84018 1.88695 1.94734 1.95508 1.89109 1.90015 1.88728 1.88285 1.95027 1.93257 1.90892 1.91146 1.85161 1.89758 1.94853 1.95363 1.89764 1.90655 1.84261 1.83806 1.96441 1.97207 1.93096 2.15745 1.99783 2.12647 2.09679 2.13962 2.04675 -1.47629 2.69497 0.67528 -1.52646 2.65133 0.61313 2.93431 -1.22670 0.83612 2.76966 -0.42862 3.12792 1.04458 -1.08807 -1.10765 3.09219 0.95954 1.01598 -1.06736 3.08317 3.13155 -1.11092 1.09185 -1.10624 0.93448 3.13725 1.02569 3.06641 -1.01401 3.06643 -0.06800 -0.01441 3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005601 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518574e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 7 4 6 5 8 5 10 11 12 13 7 14 15 16 17 9 18 19 20 1.9043 1.8996 1.9005 1.9077 1.8237 1.5298 1.1025 1.1037 1.1027 1.1031 1.5235 1.1013 1.1019 1.099 1.1001 1.3553 1.0975 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 7 7 14 1 1 1 6 6 16 3 3 9 8 8 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 8 5 10 11 10 11 11 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 18 19 20 20 99.82 99.0549 111.0616 105.4356 108.1133 111.5753 112.0172 108.352 108.8704 108.1287 107.8794 111.7415 110.7299 109.376 109.5215 106.0884 108.7228 111.643 111.9339 108.7251 109.2368 105.5717 105.3123 112.5531 112.9926 110.636 123.6165 114.4666 121.8356 120.1388 122.5936 117.2665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 8 8 8 5 5 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 3 3 18 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 4 4 4 6 6 6 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 5 10 11 7 14 15 4 12 13 9 18 3 12 13 3 12 13 3 12 13 1 16 17 1 16 17 1 16 17 19 20 19 -84.5762 154.4181 38.6973 -87.4588 151.9092 35.1313 168.2047 -70.2069 47.9852 158.7436 -24.4867 179.2342 59.873 -62.3235 -63.4447 177.194 54.9975 58.231 -61.1302 176.6733 179.4167 -63.6608 62.5507 -63.3894 53.5331 179.7446 58.7588 175.6813 -58.1072 175.7163 -3.8831 -0.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.64719999999994 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.341640 0.000000 7.445440 4.313783 0.000000 5.025303 1.828312 2.664842 0.000000 6.395209 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0.01621 -0.03025 -0.04350 -0.05900 -0.05127 0.04169 -0.00434 -0.14299 0.03769 0.02191 -0.01360 -0.03174 -0.11527 0.00313 0.08559 0.10630 0.08630 0.12144 -0.09823 0.04018 0.06334 0.00134 0.00094 0.00078 -0.00042 -0.00013 0.00014 -0.00357 -0.02375 -0.03252 0.01851 -0.03731 -0.01782 0.04185 -0.07052 0.02246 -0.04381 -0.01574 -0.02585 -0.04252 0.00835 -0.01026 -0.01762 -0.00504 0.11721 0.00072 -0.01604 -0.00011 0.00613 0.02712 0.02630 0.03441 -0.02597 -0.07916 0.02477 -0.01113 0.00758 0.11903 -0.07689 -0.01858 0.16781 -0.03687 -0.01717 0.08588 0.01434 -0.12663 0.01289 0.05044 -0.01316 -0.00234 0.01104 0.00013 0.00409 0.04244 -0.03034 0.01336 -0.01261 0.13885 -0.08956 0.29698 0.12577 0.05146 -0.05006 0.15716 -0.14417 -0.00075 -0.15940 0.17153 0.24644 1.36076 -0.08398 -0.37942 -0.27752 0.00032 -0.00164 0.00049 0.00444 -0.02782 -0.02556 -0.00071 0.00117 -0.00072 0.03867 -0.01442 0.00119 0.02872 0.00096 0.00249 0.00020 0.00093 0.00441 0.00691 -0.00293 0.00030 0.00000 0.00026 0.00002 0.00001 0.00039 -0.00006 0.00008 -0.00018 0.00180 0.00008 0.00341 0.00032 0.00000 0.00001 0.00000 0.00058 -0.00014 -0.00065 0.00014 0.00001 0.00002 -0.00217 -0.00576 -0.00480 -0.01595 -0.02265 -0.01785 0.01120 -0.00597 -0.05132 0.01665 0.00904 -0.00549 -0.01825 -0.06459 0.00227 0.05537 0.06428 0.05186 0.07217 -0.05768 0.05609 0.06073 0.00101 0.00317 0.00095 -0.00011 0.00006 0.00031 0.00831 -0.06292 -0.04657 0.05276 -0.26270 -0.03339 0.18540 -0.35060 0.25896 -0.42511 -0.18121 -0.47963 -0.11165 0.06120 -0.25211 -0.19513 -0.08156 1.67441 0.04340 -0.18191 -0.07043 0.02244 0.18969 0.18065 0.53035 -0.30728 -0.57246 0.37545 -0.18541 0.01400 0.91123 -0.68940 -0.27877 2.52307 1.30203 1.09694 -0.45668 0.28284 0.16374 -0.05070 1.12085 0.28120 -0.12911 -0.41910 -0.03186 -0.07768 0.18614 -0.56938 -0.46554 0.41851 -0.48142 0.37040 -0.77681 -0.61474 -0.11034 0.16795 -0.49041 0.36052 -0.04503 0.36477 -0.52242 -0.35973 -2.84411 0.20439 1.83386 1.67501 -0.00099 0.04520 -0.03492 -0.06677 -0.00201 -0.05964 0.00070 -0.00191 0.00145 -0.25423 0.12374 -0.00279 -0.05423 -0.00371 -0.00785 -0.00502 -0.01595 -0.06031 -0.04978 0.02648 -0.00101 1 Cl 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 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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97369 1.01229 1.08021 0.92339 1.78972 1.79696 1.80188 0.22842 0.22797 0.22764 0.75734 0.84789 0.90950 0.68300 0.84134 0.95743 0.74102 1.22739 0.97709 1.00879 1.07135 0.84872 1.78865 1.79659 1.81182 0.21225 0.21155 0.20888 0.57786 0.67281 0.87063 0.28172 0.55474 0.92437 0.74102 1.22740 0.97690 1.00890 1.07748 0.85251 1.78980 1.79771 1.80991 0.21166 0.21094 0.20917 0.59759 0.69313 0.84641 0.29011 0.55702 0.88525 1.17426 0.81422 0.71495 0.77736 0.83072 0.88810 0.95656 0.06788 0.14473 0.27382 1.17426 0.81423 0.71629 0.77462 0.83070 0.88684 0.95908 0.06978 0.15031 0.27300 1.17428 0.81423 0.71935 0.75308 0.86820 0.90728 0.90085 0.17730 0.19046 0.14412 1.17442 0.81412 0.73665 0.73156 0.80645 0.88978 0.92375 0.14439 0.19793 0.13587 1.17442 0.81424 0.76896 0.51880 0.90458 0.91999 0.80109 0.00348 0.13962 0.26353 1.17434 0.81436 0.74920 0.54335 0.92605 0.93135 0.79586 0.10869 0.21374 0.26030 0.50733 0.22772 0.50633 0.21596 0.50637 0.21617 0.50626 0.21736 0.50296 0.20991 0.50475 0.22116 0.50585 0.21385 0.50916 0.22147 0.51264 0.23502 0.51557 0.25830 0.51637 0.25209 -1.1837 -1.0872 -0.1770 1.6169 -85.7254 -79.7819 -78.4728 -1.6294 2.3965 1.9588 -4.3987 1.5448 2.8539 -1.6294 2.3965 1.9588 -174.2218 -73.5079 6.7758 -48.8052 -62.1244 -0.5179 -16.4552 -22.8605 1.3335 -0.7871 -5146.8304 -514.4821 -198.5986 -468.2369 64.2604 -297.7034 39.3007 -39.2786 40.7670 -945.3828 -896.7775 -118.0230 42.6462 -1.5137 -87.2883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.64719999999994 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.543574 0.000000 7.049658 4.561384 0.000000 5.171306 1.899581 2.804881 0.000000 5.898255 2.835004 1.907712 1.529777 0.000000 2.803454 1.900482 5.164500 2.907177 3.568127 0.000000 1.904311 2.805011 5.902977 3.577635 4.587485 1.523536 0.000000 8.255299 5.654964 1.823732 4.204341 2.839097 6.232604 7.234797 0.000000 9.209441 6.961041 2.810646 5.448103 4.128932 7.400903 8.343380 1.355315 0.000000 6.027094 2.436966 3.028000 1.102525 2.190021 3.816074 4.311645 4.472619 5.702337 0.000000 4.567620 2.475900 2.986134 1.103665 2.196400 2.851246 3.126206 4.598434 5.702715 1.788820 0.000000 5.379748 3.039407 2.482844 2.192252 1.102729 3.195766 4.350601 3.082907 4.250929 3.113036 2.572143 0.000000 6.687709 3.046781 2.479586 2.179831 1.103098 4.122474 5.287171 2.869292 4.222989 2.512121 3.109075 1.799991 0.000000 3.028337 2.446388 6.010549 3.810136 4.290823 1.101330 2.184445 6.876440 8.051791 4.682617 3.909464 3.808222 4.658605 0.000000 2.989638 2.484048 4.545647 2.836272 3.102515 1.101923 2.188515 5.508645 6.587917 3.898135 2.676813 2.475146 3.804121 1.790628 0.000000 2.440887 3.046713 6.718824 4.164247 5.317681 2.193959 1.099034 8.071017 9.237090 4.717060 3.848811 5.194322 5.888283 2.524168 3.114155 0.000000 2.437856 3.043213 5.414867 3.247515 4.387800 2.200185 1.100120 6.922675 7.976512 3.877871 2.529643 4.304190 5.212077 3.116720 2.563041 1.808414 0.000000 8.376715 5.409625 2.487629 4.242805 2.787552 6.118485 7.282488 1.097462 2.147199 4.515557 4.854602 3.007280 2.430113 6.624840 5.475299 8.047970 7.114485 0.000000 10.045622 7.712941 3.817090 6.326775 4.923637 8.168239 9.210010 2.127781 1.095354 6.581896 6.669366 4.976599 4.843458 8.725495 7.348665 10.094337 8.918268 2.484263 0.000000 9.323433 7.436505 3.015489 5.785597 4.626726 7.765055 8.548093 2.152938 1.095101 6.022339 5.850083 4.751607 4.921671 8.504866 6.917441 9.480188 8.067956 3.132433 1.870327 0.000000 1.6528527 0.2890468 0.2602463 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 17985 LenC2= 3404 LenP2D= 10564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.95D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1490.58437704185 -1490.63320034850 -0.048823306656 -1490.77529795373 -0.142097605221 -1490.76999222666 0.005305727069 -1490.79037992834 -0.020387701683 -1490.79492122168 -0.004541293340 -1490.79494668226 -0.000025460578 -1490.79494904888 -0.000002366624 -1490.79508916693 -0.000140118044 -1490.79508932447 -0.000000157544 -1490.79508930730 0.000000017168 -1490.79508933673 -0.000000029423 -1490.79508933739 -0.000000000660 -1490.79508933738 0.000000000004 -1490.79508933738 -0.000000000003 -1490.79508933739 0.000000000000 -1490.79508934 16 1.486762247850e+03 -4.813153724709e+03 1.194024454362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65698143e-01 -4.27735449e-01 -6.96498214e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030476024 0.022182594 0.003353421 -0.000723928 -0.033530394 -0.000577218 0.005087028 0.024387656 0.007349205 0.002844382 0.015967775 0.005173721 -0.002625446 -0.015024213 -0.004733528 0.014610262 0.004140830 0.013105983 -0.015064846 -0.008997622 -0.016171509 0.008721785 -0.011110673 -0.001343114 -0.035000748 0.004236003 -0.004874028 -0.002875759 -0.002667591 -0.001007354 -0.002025395 -0.002577642 -0.001800955 0.002254582 0.003158129 0.000722531 0.002120251 0.003032346 0.001660292 -0.003156233 0.002835523 -0.004453436 -0.001755349 -0.000277439 -0.003066411 -0.002611923 0.001254207 0.005159162 0.000476657 -0.002950562 0.002647469 0.000049534 -0.005076538 -0.001288397 -0.004383092 -0.008595859 -0.002939787 0.003582215 0.009613470 0.003083955 0.035000748 0.010507396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.81224901244 -1490.81227404925 -0.000025036802 -1490.81227420872 -0.000000159477 -1490.81227425354 -0.000000044815 -1490.81227428202 -0.000000028477 -1490.81227428215 -0.000000000136 -1490.81227428224 -0.000000000089 -1490.81227428223 0.000000000010 -1490.81227428223 0.000000000001 -1490.81227428 9 1.486081614185e+03 -4.790533486212e+03 1.183120637230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -100.689409 -88.098093 -88.094318 -9.967237 -9.949134 -9.948772 -9.944985 -9.936826 -9.902882 -9.167972 -7.698541 -7.695449 -6.993618 -6.980280 -6.979960 -5.721925 -5.718637 -5.717208 -5.713828 -5.707532 -5.704689 -0.783537 -0.762846 -0.733753 -0.700635 -0.655549 -0.609195 -0.572126 -0.540871 -0.508402 -0.455064 -0.438193 -0.428978 -0.398645 -0.394532 -0.386521 -0.371880 -0.361903 -0.351471 -0.345281 -0.319505 -0.291697 -0.289423 -0.270339 -0.257223 -0.255402 -0.212530 -0.192862 -0.045191 -0.037394 -0.020379 -0.005961 0.011894 0.052474 0.070331 0.072299 0.088031 0.117121 0.127217 0.128675 0.138648 0.162249 0.174334 0.181218 0.188050 0.197392 0.203930 0.221144 0.247965 0.259367 0.260417 0.280223 0.285186 0.287614 0.293628 0.298503 0.307064 0.319741 0.332913 0.378846 0.398896 0.406842 0.412498 0.442692 0.481036 0.489500 0.540984 0.547921 0.580376 0.591083 0.596654 0.628365 0.666512 0.706442 0.717788 0.740954 0.746932 0.780406 0.838119 0.860750 0.881559 0.895716 0.943442 0.984352 1.005498 1.017307 1.044751 1.074318 1.092785 1.127543 1.143442 1.165805 1.205003 1.286053 1.319394 5.120623 5.130674 5.134285 5.141112 5.216837 5.246023 5.900087 5.901652 5.920391 7.332987 7.427922 8.649543 22.356985 22.457340 22.482814 22.577314 22.618582 22.660415 191.564837 191.675169 217.517545 137.017167 121.096302 121.096264 15.958381 15.957599 15.957375 15.957526 15.957437 15.957151 21.398433 18.393488 18.392507 20.480025 20.497371 20.497802 17.453817 17.452738 17.461119 17.460288 17.473736 17.472954 1.965388 1.826027 2.030517 1.841660 1.973178 2.166452 1.537635 1.598766 1.478352 0.906281 1.044403 1.152561 1.409848 1.362729 1.318159 1.341120 1.388213 1.371456 1.239326 1.648723 1.715231 1.686470 1.394771 2.334856 2.307709 1.920877 1.690618 2.527754 1.424884 2.192907 1.722165 2.047669 2.299044 0.996351 1.090437 1.155690 1.146804 1.222050 1.240123 1.156196 1.186920 1.326948 1.339778 1.248951 1.389848 0.982404 1.315332 1.207803 1.141088 1.241285 1.479421 1.376884 1.441151 1.195692 1.477515 1.450662 1.681771 1.607945 2.134486 2.035482 2.294504 1.668060 2.294359 1.396317 2.698842 2.996988 2.775915 2.807158 2.653060 2.774142 2.683768 2.809424 3.153203 3.167798 2.649455 2.779065 2.717843 2.937349 2.978891 3.035426 2.911914 3.181645 3.155793 3.117451 2.634408 2.777881 2.709596 2.672257 2.615726 2.633131 2.612872 2.654844 2.826628 2.859229 13.844617 13.882799 13.891402 13.851090 13.872943 13.882259 16.520528 16.528284 16.565017 29.693376 29.744989 34.742195 57.392362 57.408047 57.407592 57.379434 57.381724 57.400254 495.108465 495.231353 561.694282 1.486081614185D+03 PT1960.300S 2017-10-24T16:40:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S S C C C C C C H H H H H H H H H H H -0.026536 0.213785 0.217088 -0.642599 -0.649114 -0.649148 -0.554920 -0.308707 -0.517240 0.264952 0.277704 0.277451 0.276383 0.287127 0.274095 0.280299 0.269369 0.252339 0.226133 0.231540 0.00000 -9.94877 -9.94499 -9.93683 -9.90288 -9.16797 -7.69854 -7.69545 -6.99362 -6.98028 -6.97996 -5.72193 -5.71864 -5.71721 -5.71383 -5.70753 -5.70469 -0.78354 -0.76285 -0.73375 -0.70064 -0.65555 -0.60919 -0.57213 -0.54087 -0.50840 -0.45506 -0.43819 -0.42898 -0.39865 -0.39453 -0.38652 -0.37188 -0.36190 -0.35147 -0.34528 -0.31951 -0.29170 -0.28942 -0.27034 -0.25722 -0.25540 -0.21253 -0.19286 -0.04519 -0.03739 -0.02038 -0.00596 0.01189 0.05247 0.07033 0.07230 0.08803 0.11712 0.12722 0.12867 0.13865 0.16225 0.17433 0.18122 0.18805 0.19739 0.20393 0.22114 0.24797 0.25937 0.26042 0.28022 0.28519 0.28761 0.29363 0.29850 0.30706 0.31974 0.33291 0.37885 0.39890 0.40684 0.41250 0.44269 0.48104 0.48950 0.54098 0.54792 0.58038 0.59108 0.59665 0.62837 0.66651 0.70644 0.71779 0.74095 0.74693 0.78041 0.83812 0.86075 0.88156 0.89572 0.94344 0.98435 1.00550 1.01731 1.04475 1.07432 1.09278 1.12754 1.14344 1.16580 1.20500 1.28605 1.31939 5.12062 5.13067 5.13429 5.14111 5.21684 5.24602 5.90009 5.90165 5.92039 7.33299 7.42792 8.64954 22.35698 22.45734 22.48281 22.57731 22.61858 22.66041 191.56484 191.67517 217.51754 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 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0.01189 0.05247 0.07033 0.07230 0.08803 0.11712 0.12722 0.12867 0.13865 0.16225 0.17433 0.18122 0.18805 0.19739 0.20393 0.22114 0.24797 0.25937 0.26042 0.28022 0.28519 0.28761 0.29363 0.29850 0.30706 0.31974 0.33291 0.37885 0.39890 0.40684 0.41250 0.44269 0.48104 0.48950 0.54098 0.54792 0.58038 0.59108 0.59665 0.62837 0.66651 0.70644 0.71779 0.74095 0.74693 0.78041 0.83812 0.86075 0.88156 0.89572 0.94344 0.98435 1.00550 1.01731 1.04475 1.07432 1.09278 1.12754 1.14344 1.16580 1.20500 1.28605 1.31939 5.12062 5.13067 5.13429 5.14111 5.21684 5.24602 5.90009 5.90165 5.92039 7.33299 7.42792 8.64954 22.35698 22.45734 22.48281 22.57731 22.61858 22.66041 191.56484 191.67517 217.51754 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00000 0.00000 -0.00118 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 -0.01332 -0.01399 0.01509 -0.01132 0.01098 0.00699 -0.00239 -0.00024 -0.00024 0.00183 -0.00108 0.00462 -0.00450 -0.00163 0.00210 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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 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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97397 1.01253 1.08088 0.93030 1.80025 1.79874 1.78830 0.22811 0.22821 0.22891 0.88489 0.86577 0.73444 0.94151 0.91553 0.69334 0.74107 1.22731 0.97823 1.00807 1.07796 0.86944 1.79586 1.80095 1.79752 0.21161 0.21111 0.21133 0.66228 0.72393 0.68445 0.55621 0.70095 0.56635 0.74105 1.22735 0.97766 1.00867 1.07804 0.87521 1.78896 1.79934 1.80688 0.21218 0.21099 0.20982 0.58070 0.70863 0.80476 0.33149 0.63075 0.83278 1.17434 0.81423 0.71423 0.79513 0.80856 0.89240 0.93485 0.10642 0.18660 0.21483 1.17439 0.81421 0.72224 0.74764 0.80856 0.88468 0.93312 0.07110 0.19749 0.23046 1.17436 0.81423 0.72117 0.75506 0.91128 0.88694 0.83867 0.18294 0.14887 0.17119 1.17452 0.81410 0.73979 0.73859 0.91796 0.88299 0.76810 0.18900 0.14766 0.14471 1.17452 0.81426 0.76444 0.54680 0.87605 0.90283 0.79067 0.04302 0.14442 0.24144 1.17442 0.81437 0.75228 0.55814 0.89676 0.93576 0.78510 0.10903 0.21246 0.25441 0.50705 0.21740 0.50841 0.23094 0.51002 0.21760 0.50851 0.22314 0.50745 0.21112 0.50773 0.22311 0.50895 0.21099 0.51032 0.22174 0.51002 0.25686 0.50980 0.26802 0.51021 0.25842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S S C C C C C C H H H H H H H H H H H -0.073541 0.175372 0.174763 -0.641591 -0.583886 -0.604712 -0.517415 -0.298452 -0.492739 0.275559 0.260649 0.272379 0.268348 0.281438 0.269162 0.280058 0.267938 0.233121 0.222173 0.231374 0.00000 -3.84926330e-01 -5.28591329e-01 -2.02370809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9784 -1.3435 -0.5144 1.7398 -82.0701 -80.2287 -82.2037 -0.5568 -7.1943 -4.4725 -0.5693 1.2721 -0.7029 -0.5568 -7.1943 -4.4725 -124.3925 -77.3071 5.2843 -42.2210 -51.1273 -2.3234 -28.2355 -29.6860 -0.9375 -16.8600 -4249.0035 -561.5139 -568.5799 -312.2950 -467.8241 -219.2539 -148.0502 -278.5516 -137.2142 -823.4541 -901.2626 -192.1445 -108.7429 -109.2868 -75.1198 0 -1490.8122743 3.304E-9 5.892E-6 -0.4232474,0.9458008,-0.5225535,-0.4139454,-5.3488223,-3.3251984 C01 [X(C6H11Cl1S2)] -0.3849263 -0.5285913 -0.2023708 @ 0.000001185 -0.000008914 0.000008353 -0.000003420 -0.000000083 -0.000000864 0.000007575 0.000007164 -0.000009048 0.000001566 0.000004996 -0.000006381 -0.000009648 0.000010994 0.000001296 0.000000915 -0.000010016 0.000013404 0.000007644 0.000000438 0.000002282 0.000003975 -0.000006536 0.000009664 -0.000005911 0.000014383 0.000002880 0.000004183 0.000000402 0.000000914 -0.000001452 0.000001757 0.000000983 0.000001135 -0.000005915 -0.000003140 -0.000001847 0.000000372 -0.000002892 -0.000003259 -0.000005865 -0.000000247 -0.000001056 -0.000003785 -0.000000896 -0.000001242 -0.000006674 0.000003431 0.000001235 -0.000004331 0.000008792 -0.000002989 0.000003821 -0.000011418 -0.000003693 0.000002475 -0.000012092 0.000005103 0.000005317 -0.000005022 171.64719999999994 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189243 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11ClS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.64719999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17836.inp" -scrdir="/scratch/" chk=000189243-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 000189243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 3 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000038 0.096390 0.037934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.5189620257 136 296 136 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.64719999999994 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.543575 0.000000 7.049659 4.561384 0.000000 5.171307 1.899581 2.804881 0.000000 5.898256 2.835004 1.907712 1.529777 0.000000 2.803454 1.900482 5.164500 2.907176 3.568127 0.000000 1.904311 2.805011 5.902977 3.577635 4.587486 1.523537 0.000000 8.255299 5.654964 1.823732 4.204342 2.839097 6.232605 7.234798 0.000000 9.209441 6.961041 2.810645 5.448102 4.128931 7.400903 8.343379 1.355314 0.000000 6.027094 2.436966 3.028000 1.102525 2.190022 3.816074 4.311645 4.472619 5.702336 0.000000 4.567620 2.475900 2.986134 1.103665 2.196400 2.851246 3.126206 4.598435 5.702714 1.788819 0.000000 5.379748 3.039407 2.482843 2.192252 1.102729 3.195765 4.350601 3.082908 4.250929 3.113035 2.572142 0.000000 6.687709 3.046780 2.479586 2.179830 1.103097 4.122473 5.287171 2.869293 4.222989 2.512120 3.109074 1.799991 0.000000 3.028337 2.446389 6.010549 3.810136 4.290824 1.101330 2.184445 6.876441 8.051791 4.682617 3.909464 3.808222 4.658605 0.000000 2.989639 2.484048 4.545647 2.836272 3.102515 1.101923 2.188515 5.508645 6.587916 3.898134 2.676813 2.475145 3.804121 1.790629 0.000000 2.440888 3.046713 6.718824 4.164247 5.317682 2.193959 1.099035 8.071017 9.237090 4.717060 3.848811 5.194322 5.888283 2.524168 3.114155 0.000000 2.437856 3.043213 5.414867 3.247515 4.387801 2.200185 1.100119 6.922675 7.976512 3.877870 2.529643 4.304189 5.212076 3.116720 2.563041 1.808414 0.000000 8.376716 5.409625 2.487629 4.242805 2.787551 6.118484 7.282488 1.097462 2.147199 4.515557 4.854602 3.007280 2.430113 6.624841 5.475299 8.047970 7.114485 0.000000 10.045622 7.712940 3.817089 6.326774 4.923636 8.168238 9.210009 2.127781 1.095354 6.581896 6.669366 4.976599 4.843458 8.725495 7.348664 10.094336 8.918267 2.484263 0.000000 9.323433 7.436505 3.015488 5.785596 4.626725 7.765055 8.548092 2.152937 1.095101 6.022339 5.850083 4.751607 4.921671 8.504866 6.917440 9.480187 8.067956 3.132433 1.870326 0.000000 C6H11ClS2 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 0 171.64719999999994 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3/rA:20ClSSCCCCC3C3HHHHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s3;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.6528527 0.2890468 0.2602463 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= 3916 NPrTT= 17985 LenC2= 3404 LenP2D= 10564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.95D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1490.61206023208 -1490.64469052245 -0.032630290372 -1490.79076860027 -0.146078077818 -1490.78817450520 0.002594095070 -1490.80431639338 -0.016141888184 -1490.81213745920 -0.007821065817 -1490.81216627671 -0.000028817517 -1490.81217326211 -0.000006985392 -1490.81229251953 -0.000119257423 -1490.81229259940 -0.000000079874 -1490.81229259827 0.000000001133 -1490.81229269039 -0.000000092118 -1490.81229269272 -0.000000002332 -1490.81229269312 -0.000000000395 -1490.81229269312 -0.000000000004 -1490.81229269312 -0.000000000003 -1490.81229269 16 1.486081618833e+03 -4.790533632546e+03 1.183120758994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.70D-15 1.59D-09 XBig12= 2.30D+02 7.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.70D-15 1.59D-09 XBig12= 3.09D+01 1.92D+00. 60 vectors produced by pass 2 Test12= 6.70D-15 1.59D-09 XBig12= 2.87D-01 6.00D-02. 60 vectors produced by pass 3 Test12= 6.70D-15 1.59D-09 XBig12= 1.65D-04 1.79D-03. 33 vectors produced by pass 4 Test12= 6.70D-15 1.59D-09 XBig12= 1.93D-08 2.36D-05. 3 vectors produced by pass 5 Test12= 6.70D-15 1.59D-09 XBig12= 2.27D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.70D-15 1.59D-09 XBig12= 2.95D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.748 9.660 100.567 0.524 -0.673 79.131 248.091 18.351 187.762 -5.672 -2.590 138.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453.900S 2017-10-24T16:42:33.000+02:00 -100.68942 -88.09809 -88.09430 -9.96724 -9.94914 -9.94878 -9.94498 -9.93682 -9.90288 -9.16798 -7.69854 -7.69544 -6.99362 -6.98028 -6.97996 -5.72193 -5.71862 -5.71721 -5.71382 -5.70753 -5.70468 -0.78354 -0.76284 -0.73375 -0.70063 -0.65555 -0.60919 -0.57213 -0.54087 -0.50840 -0.45507 -0.43819 -0.42897 -0.39864 -0.39453 -0.38652 -0.37188 -0.36190 -0.35147 -0.34528 -0.31951 -0.29170 -0.28942 -0.27033 -0.25723 -0.25540 -0.21253 -0.19286 -0.04519 -0.03739 -0.02038 -0.00596 0.01190 0.05248 0.07032 0.07229 0.08803 0.11712 0.12721 0.12868 0.13864 0.16224 0.17434 0.18121 0.18804 0.19739 0.20393 0.22114 0.24796 0.25935 0.26040 0.28023 0.28518 0.28761 0.29363 0.29852 0.30705 0.31974 0.33291 0.37884 0.39890 0.40683 0.41250 0.44270 0.48102 0.48950 0.54099 0.54793 0.58037 0.59109 0.59667 0.62837 0.66649 0.70640 0.71777 0.74097 0.74691 0.78041 0.83813 0.86076 0.88156 0.89571 0.94344 0.98436 1.00548 1.01730 1.04475 1.07431 1.09279 1.12754 1.14344 1.16581 1.20500 1.28605 1.31940 5.12062 5.13068 5.13424 5.14109 5.21680 5.24604 5.90005 5.90162 5.92039 7.33299 7.42792 8.64955 22.35699 22.45734 22.48281 22.57731 22.61858 22.66042 191.56485 191.67517 217.51754 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 Cl S S C C C C C C H H H H H H H H H H H -0.073571 0.175352 0.174853 -0.641541 -0.583896 -0.604930 -0.517313 -0.298494 -0.492757 0.275554 0.260660 0.272378 0.268341 0.281481 0.269208 0.280061 0.267932 0.233133 0.222178 0.231372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S S C C C C C C -0.073571 0.175352 0.174853 -0.105327 -0.043177 -0.054241 0.030679 -0.065362 -0.039207 0.00000 -4.68245376e-01 4.30241792e-01 -2.53614614e-01 1.68747632e+02 9.66017284e+00 1.00566920e+02 5.23699439e-01 -6.73052920e-01 7.91313403e+01 -10.2178 -5.1067 0.0029 0.0032 0.0036 8.2155 16.8778 29.7211 48.5280 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 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 12.4865 29.5749 48.5221 80.6039 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