Gaussian 09 GINC-KIMIK2024 CBGUSER 000102687 EM64L-G09RevD.01 26-Jul-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 271.1201609999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,10,13,12,9,8,7,6,5,3,4,2,1/E:(3,4)(14,15)/CRV:7.3,8.3,9.1,10.1,11.1,16.4/rA:32SP4OOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20976.inp" -scrdir="/scratch/" chk=000102687.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102687 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 32 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 4 5 5 6 6 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 2 10 3 4 7 14 15 12 16 13 17 12 13 11 12 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.0957 1.8262 1.6256 1.6262 1.5069 1.4171 1.4174 1.3682 1.4312 1.3664 1.4311 1.2239 1.2232 1.5307 1.5175 1.0952 1.5146 1.0922 1.098 1.093 1.0927 1.0926 1.0929 1.0928 1.0929 1.0932 1.0942 1.0941 1.0942 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 1 1 3 3 4 2 2 12 13 1 1 1 11 11 12 10 10 10 13 13 19 5 5 8 6 6 9 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 2 2 2 2 2 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 3 4 7 4 7 7 14 15 16 17 11 12 18 12 18 18 13 19 20 19 20 20 8 10 10 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 104.6625 110.9765 108.5748 110.458 102.8084 111.6035 112.1697 120.0578 118.7866 115.5654 115.499 111.2577 109.5199 107.353 109.8829 110.5747 108.1688 113.411 111.2921 110.4238 111.1129 105.8003 104.2651 125.3852 108.9269 125.6676 125.8368 108.9104 125.2406 109.938 108.6623 110.1813 109.082 109.8977 109.0498 111.4712 109.5706 108.4994 109.7706 108.7481 108.7249 108.1158 110.2051 110.2546 108.7224 108.7367 110.7387 110.2127 110.2658 108.0849 110.7447 108.7122 108.7519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 10 2 2 2 1 4 7 1 3 7 2 2 2 2 2 2 16 16 12 12 12 17 17 13 13 13 1 1 1 12 12 12 18 18 18 1 1 11 11 18 18 10 10 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 10 10 10 3 3 3 4 4 4 14 14 14 15 15 15 12 12 16 16 16 13 13 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 7 11 12 18 14 14 14 15 15 15 21 22 23 24 25 26 8 10 27 28 29 9 11 30 31 32 13 19 20 13 19 20 13 19 20 5 8 5 8 5 8 6 9 6 9 6 9 64.3196 176.6107 -60.0051 -58.3267 179.9984 62.78 176.3271 60.413 -60.0013 -57.6525 59.9733 179.9971 56.6259 175.939 -64.6429 -38.3986 83.3099 -158.121 -0.0018 178.4298 -179.9449 61.3518 -61.196 -0.0062 178.7715 61.317 -61.251 179.9937 -61.4363 64.7217 -179.9806 60.027 -173.815 -58.5173 179.363 -54.479 60.8187 -173.8775 4.5487 63.6247 -117.9492 -57.1727 121.2534 124.9215 -56.2918 -1.3314 177.4553 -113.8993 64.8874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8739 LenP2D= 26891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00184 0.00314 0.00458 0.00591 0.00995 0.01165 0.01275 0.01311 0.01448 0.02142 0.02169 0.02665 0.03801 0.04289 0.04475 0.04943 0.05230 0.06139 0.08708 0.09297 0.09797 0.10065 0.10195 0.10307 0.10331 0.10757 0.10781 0.10859 0.10981 0.11975 0.13086 0.13986 0.14349 0.15470 0.15880 0.15930 0.15976 0.16008 0.16017 0.16042 0.16051 0.16088 0.16339 0.16669 0.17118 0.17728 0.19319 0.20868 0.22837 0.23097 0.23868 0.24345 0.24688 0.24980 0.25193 0.25512 0.26288 0.27118 0.27508 0.30615 0.32346 0.32728 0.33625 0.34086 0.34313 0.34341 0.34344 0.34382 0.34436 0.34440 0.34451 0.34493 0.34518 0.34585 0.34661 0.34803 0.35021 0.36156 0.36835 0.40577 0.41092 0.42988 0.43701 0.46194 0.50790 0.51192 0.65761 0.92579 0.93681 RFO step: Lambda=-7.20193611D-08. 1 2 3 0.00137158 0.00000168 0.00000000 0.00000118 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 4.33503 3.60679 3.27974 3.27238 3.00946 2.80726 2.80796 2.63202 2.80540 2.62835 2.80593 2.35946 2.36648 2.90108 2.89614 2.10079 2.87386 2.08706 2.08754 2.08652 2.07844 2.08781 2.08853 2.08372 2.07946 2.07621 2.08330 2.08363 2.08381 2.08401 2.07590 1.63803 1.69390 1.93641 2.00829 1.81249 2.05670 1.93576 2.05559 2.09654 2.01576 2.01976 1.92495 1.91922 1.83403 2.01337 1.89087 1.87176 1.96841 1.91808 1.91303 1.90261 1.88806 1.87088 2.15010 1.92853 2.20214 2.15470 1.92647 2.20202 1.92939 1.82281 1.93332 1.92521 1.92510 1.92586 1.93882 1.91561 1.81574 1.93576 1.92194 1.93276 1.82877 1.91527 1.92214 1.94263 1.94351 1.91024 1.92282 1.92201 1.82779 1.90670 1.94214 1.94144 2.65780 -1.74402 0.47150 -2.34547 1.69805 -0.31119 -3.11344 1.18576 -0.96251 -0.34661 1.45605 -2.60142 1.07734 -3.13530 -1.06201 -1.04251 1.10461 -3.10984 0.02916 3.10033 -3.10232 1.09354 -1.01043 0.00096 -3.14031 1.03279 -1.07153 3.12284 -1.11794 1.00883 3.06064 1.06919 -3.08722 -1.03541 -3.11648 -0.98971 1.06210 2.65617 -0.55842 0.46608 -2.74851 -1.64185 1.42675 3.14085 -0.00041 1.00537 -2.13589 -1.02350 2.11843 0.00001 0.00002 -0.00007 0.00009 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 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 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00017 0.00006 -0.00024 0.00039 -0.00011 -0.00014 -0.00001 0.00006 -0.00005 -0.00016 0.00007 0.00005 0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00013 0.00021 0.00007 -0.00006 -0.00027 -0.00007 -0.00050 -0.00007 -0.00002 0.00014 -0.00018 0.00000 -0.00008 0.00003 0.00010 -0.00004 0.00016 -0.00024 0.00024 -0.00012 -0.00001 -0.00002 0.00012 -0.00009 0.00002 0.00014 -0.00016 -0.00005 0.00009 0.00008 0.00004 -0.00004 -0.00011 0.00002 -0.00011 0.00004 0.00015 0.00000 -0.00011 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00004 0.00003 0.00007 0.00002 0.00044 0.00053 0.00045 -0.00020 -0.00006 -0.00009 0.00091 0.00077 0.00110 -0.00069 -0.00067 -0.00086 0.00070 0.00077 0.00073 0.00013 0.00026 0.00010 0.00010 0.00019 -0.00013 -0.00012 -0.00012 -0.00004 -0.00025 -0.00067 -0.00065 -0.00062 0.00065 0.00104 0.00098 0.00046 0.00085 0.00080 0.00055 0.00094 0.00089 -0.00065 -0.00055 -0.00063 -0.00053 -0.00069 -0.00059 -0.00075 -0.00097 -0.00110 -0.00131 -0.00116 -0.00137 0.00001 0.00009 -0.00010 0.00020 0.00004 0.00001 0.00005 -0.00013 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 0.00002 0.00030 -0.00029 -0.00027 0.00007 0.00017 0.00006 -0.00001 0.00008 0.00002 -0.00009 -0.00004 -0.00011 0.00013 0.00010 -0.00001 -0.00001 0.00008 -0.00006 -0.00004 0.00000 0.00003 -0.00004 0.00013 -0.00009 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00004 -0.00005 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00153 -0.00175 -0.00149 -0.00027 -0.00034 -0.00025 -0.00242 -0.00268 -0.00273 0.00246 0.00246 0.00247 0.00155 0.00151 0.00154 0.00034 0.00032 0.00038 0.00013 0.00014 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00091 -0.00092 -0.00088 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00012 0.00012 0.00017 -0.00044 -0.00043 -0.00039 -0.00038 -0.00060 -0.00059 -0.00003 0.00002 -0.00009 -0.00005 -0.00011 -0.00007 0.00018 0.00015 -0.00033 0.00059 -0.00007 -0.00013 0.00004 -0.00007 -0.00004 -0.00017 0.00008 0.00009 0.00006 -0.00009 -0.00001 0.00000 -0.00002 -0.00002 0.00008 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00016 -0.00004 0.00043 -0.00008 -0.00020 0.00001 -0.00010 -0.00001 -0.00051 0.00001 0.00000 0.00005 -0.00022 -0.00011 0.00005 0.00014 0.00009 -0.00006 0.00024 -0.00030 0.00020 -0.00011 0.00003 -0.00006 0.00025 -0.00018 0.00003 0.00016 -0.00019 -0.00005 0.00007 0.00007 0.00001 -0.00003 -0.00007 0.00006 -0.00010 0.00003 0.00011 -0.00006 -0.00006 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00011 -0.00003 0.00005 0.00009 0.00000 -0.00110 -0.00122 -0.00105 -0.00046 -0.00040 -0.00034 -0.00150 -0.00190 -0.00162 0.00177 0.00179 0.00161 0.00225 0.00227 0.00227 0.00047 0.00058 0.00048 0.00023 0.00033 -0.00013 -0.00012 -0.00012 -0.00004 -0.00020 -0.00158 -0.00157 -0.00150 0.00064 0.00103 0.00103 0.00043 0.00082 0.00081 0.00067 0.00106 0.00106 -0.00109 -0.00098 -0.00101 -0.00091 -0.00128 -0.00117 -0.00078 -0.00095 -0.00119 -0.00136 -0.00127 -0.00144 4.33521 3.60694 3.27941 3.27297 3.00940 2.80713 2.80800 2.63195 2.80535 2.62818 2.80602 2.35955 2.36654 2.90099 2.89613 2.10078 2.87384 2.08704 2.08761 2.08653 2.07845 2.08784 2.08852 2.08372 2.07952 2.07622 2.08330 2.08363 2.08380 2.08402 2.07590 1.63787 1.69386 1.93684 2.00821 1.81229 2.05671 1.93567 2.05557 2.09604 2.01577 2.01976 1.92501 1.91900 1.83392 2.01342 1.89100 1.87185 1.96835 1.91832 1.91274 1.90282 1.88795 1.87091 2.15004 1.92878 2.20196 2.15473 1.92663 2.20183 1.92934 1.82289 1.93340 1.92521 1.92507 1.92580 1.93888 1.91551 1.81577 1.93587 1.92189 1.93270 1.82877 1.91528 1.92215 1.94261 1.94351 1.91023 1.92282 1.92190 1.82776 1.90675 1.94222 1.94143 2.65670 -1.74524 0.47045 -2.34593 1.69765 -0.31154 -3.11494 1.18386 -0.96414 -0.34483 1.45784 -2.59981 1.07959 -3.13303 -1.05974 -1.04205 1.10519 -3.10936 0.02938 3.10066 -3.10244 1.09342 -1.01056 0.00092 -3.14052 1.03121 -1.07311 3.12135 -1.11730 1.00986 3.06167 1.06962 -3.08640 -1.03460 -3.11581 -0.98865 1.06315 2.65508 -0.55940 0.46507 -2.74942 -1.64313 1.42557 3.14007 -0.00136 1.00418 -2.13725 -1.02477 2.11699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.004722 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993213e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 4 5 5 6 6 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 2 10 3 4 7 14 15 12 16 13 17 12 13 11 12 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.294 1.9086 1.7356 1.7317 1.5925 1.4855 1.4859 1.3928 1.4846 1.3909 1.4848 1.2486 1.2523 1.5352 1.5326 1.1117 1.5208 1.1044 1.1047 1.1041 1.0999 1.1048 1.1052 1.1027 1.1004 1.0987 1.1024 1.1026 1.1027 1.1028 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 1 1 3 3 4 2 2 12 13 1 1 1 11 11 12 10 10 10 13 13 19 5 5 8 6 6 9 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 2 2 2 2 2 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 3 4 7 4 7 7 14 15 16 17 11 12 18 12 18 18 13 19 20 19 20 20 8 10 10 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 93.8524 97.0533 110.948 115.0668 103.848 117.8401 110.9111 117.7764 120.123 115.4944 115.724 110.2917 109.9631 105.082 115.3577 108.3387 107.2441 112.7815 109.8982 109.6088 109.0116 108.1779 107.1937 123.1918 110.4967 126.1735 123.455 110.3788 126.1663 110.5456 104.4395 110.7713 110.3062 110.3 110.3439 111.0861 109.7565 104.0342 110.911 110.1192 110.7389 104.7807 109.7367 110.1305 111.3044 111.3548 109.4487 110.1692 110.1231 104.7248 109.2459 111.2763 111.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 10 2 2 2 1 4 7 1 3 7 2 2 2 2 2 2 16 16 12 12 12 17 17 13 13 13 1 1 1 12 12 12 18 18 18 1 1 11 11 18 18 10 10 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 10 10 10 3 3 3 4 4 4 14 14 14 15 15 15 12 12 16 16 16 13 13 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 3 4 7 11 12 18 14 14 14 15 15 15 21 22 23 24 25 26 8 10 27 28 29 9 11 30 31 32 13 19 20 13 19 20 13 19 20 5 8 5 8 5 8 6 9 6 9 6 152.2806 -99.9247 27.0149 -134.3853 97.2911 -17.8301 -178.3867 67.9393 -55.1478 -19.859 83.4257 -149.0506 61.7269 -179.6396 -60.8488 -59.7314 63.2895 -178.181 1.6705 177.6361 -177.7497 62.6549 -57.8936 0.055 -179.9266 59.1745 -61.3943 178.9256 -64.0533 57.8017 175.3617 61.2602 -176.8848 -59.3248 -178.5613 -56.7062 60.8537 152.1875 -31.9951 26.7046 -157.4781 -94.0708 81.7466 179.9576 -0.0234 57.6034 -122.3775 -58.6421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1201609999999 AuxInfo=1/0/N:17,16,14,15,11,10,13,12,9,8,7,6,5,3,4,2,1/E:(3,4)(14,15)/CRV:7.3,8.3,9.1,10.1,11.1,16.4/rA:32SP4OOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.095749 0.000000 3.078013 1.625647 0.000000 3.034449 1.626185 2.541523 0.000000 3.959773 5.453794 5.801706 6.846143 0.000000 3.739362 3.928667 2.923948 4.883806 4.848848 0.000000 2.978346 1.506902 2.591783 2.600891 5.637098 4.999496 0.000000 2.934679 4.961056 5.606092 5.938147 2.304173 4.781030 5.552821 0.000000 3.752465 4.996434 4.642838 6.048445 3.383909 2.306638 5.955124 3.172446 0.000000 1.826209 3.108819 3.600070 4.516260 2.349774 3.507903 3.483687 2.442678 3.068339 0.000000 2.775779 3.403843 3.150340 4.871071 2.872491 2.345768 3.922446 3.460382 2.434860 1.530669 0.000000 2.736734 4.489665 5.004377 5.731570 1.368156 4.262643 4.903028 1.223936 2.899751 1.517480 2.495122 0.000000 3.221196 4.041953 3.514136 5.203433 3.535364 1.366405 4.966347 3.569657 1.223244 2.545457 1.514627 3.000224 0.000000 4.432369 2.637957 1.417143 3.060483 7.083338 3.887560 3.178464 7.017765 5.882165 4.932560 4.364571 6.374271 4.718435 0.000000 3.421605 2.621736 3.034720 1.417424 7.271949 4.713514 3.903465 6.069771 5.870378 5.032334 5.255999 6.060966 5.176017 3.576643 0.000000 5.100918 6.779498 7.161372 8.087872 1.431186 5.938758 6.996170 2.710422 4.087349 3.684128 4.202574 2.368571 4.578524 8.469217 8.416079 0.000000 4.750156 5.031367 3.987603 5.678773 5.856278 1.431082 6.253176 5.523019 2.715288 4.732810 3.679656 5.240034 2.366152 4.768896 5.166271 6.753343 0.000000 2.393237 3.234958 3.909844 4.724160 2.569108 4.348480 3.105768 3.124691 4.085466 1.095203 2.172714 2.130414 3.488624 5.100146 5.504198 3.920918 5.665934 0.000000 3.026234 2.909287 2.367670 4.419116 3.825186 2.366929 3.317688 4.410037 3.301913 2.179471 1.092234 3.453948 2.163070 3.419981 4.942497 5.204970 3.797627 2.494116 0.000000 3.754090 4.378858 4.060597 5.905634 2.549391 2.997513 4.663304 3.837570 2.750602 2.172879 1.097960 2.732386 2.098865 5.134527 6.344567 3.809263 4.237844 2.522950 1.729015 0.000000 4.800003 2.868129 2.063790 3.440017 7.238120 4.646009 2.846674 7.388619 6.509554 5.136555 4.664933 6.639891 5.311443 1.092969 4.277545 8.659865 5.673480 5.070013 3.637022 5.315884 0.000000 5.107844 3.552306 2.047722 4.041720 7.365075 3.662050 4.131763 7.451913 5.854248 5.387717 4.525734 6.764232 4.691908 1.092654 4.328755 8.724467 4.392155 5.640890 3.573214 5.174602 1.780257 0.000000 4.785374 2.932374 2.066481 2.730853 7.859759 4.520915 3.607482 7.522663 6.501345 5.615713 5.200577 7.018787 5.410544 1.092576 3.060518 9.219078 5.197540 5.830715 4.346348 6.061386 1.789174 1.779581 0.000000 3.503439 2.748922 2.574612 2.082719 7.060095 3.852778 4.170671 5.998827 5.241564 4.880100 4.801872 5.915515 4.514139 3.133764 1.092946 8.215136 4.181122 5.479273 4.468462 5.870696 4.034946 3.664058 2.723112 0.000000 3.166737 3.055603 3.732352 2.059352 7.020328 4.960965 4.340264 5.525769 5.696157 4.920895 5.364108 5.722360 5.199814 4.515839 1.092775 8.042167 5.345269 5.470627 5.266221 6.459134 5.195899 5.248013 4.112594 1.787926 0.000000 4.489191 3.512213 3.819956 2.046120 8.361864 5.611978 4.626367 7.127357 6.889788 6.109597 6.300437 7.148521 6.193069 4.021514 1.092913 9.504714 5.937881 6.534532 5.914251 7.380625 4.689788 4.745418 3.241132 1.776748 1.776350 0.000000 5.978931 7.498017 7.782990 8.896514 2.053396 6.515359 7.585589 3.781550 4.760795 4.400837 4.722825 3.277870 5.191522 9.020328 9.296386 1.093228 7.355289 4.484760 5.654203 4.097414 9.136258 9.210628 9.846220 9.056861 8.993365 10.388052 0.000000 5.314246 7.086052 7.346690 8.307989 2.080204 5.748320 7.511663 2.711762 3.643785 4.057717 4.395857 2.668357 4.397872 8.680212 8.455540 1.094183 6.351590 4.542816 5.466655 4.073186 8.997397 8.861886 9.389149 8.171563 8.030989 9.536804 1.777723 0.000000 5.237527 7.019645 7.625030 8.235454 2.080766 6.679262 7.164639 2.710289 4.848787 4.040370 4.874462 2.667939 5.324612 8.960199 8.600445 1.094120 7.510442 4.159576 5.842677 4.624016 9.116144 9.326693 9.646473 8.530813 8.133213 9.670273 1.777831 1.800607 0.000000 4.530203 5.075449 4.297786 5.523256 5.948139 2.080198 6.423392 5.192512 2.716510 4.800492 4.051192 5.152118 2.665907 5.201753 4.815276 6.747811 1.094171 5.817485 4.314196 4.736070 6.156786 4.997960 5.471754 3.893971 4.805507 5.578294 7.472252 6.266597 7.398490 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3.167665 5.352776 6.169221 6.150072 3.247722 2.328758 5.956884 3.772060 0.000000 1.908633 3.081178 4.398356 4.068559 2.404898 3.761907 3.225496 2.483254 2.882755 0.000000 2.834075 4.319422 5.358873 5.526522 2.750125 2.391735 4.293248 3.753768 2.475631 1.535183 0.000000 2.826483 3.852002 5.350383 4.230686 1.392807 4.396105 4.074780 1.248573 3.049941 1.532569 2.592448 0.000000 3.276565 5.274588 6.131467 6.334171 3.125629 1.390862 5.579874 4.143697 1.252286 2.545117 1.520781 3.122056 0.000000 4.498286 2.760806 1.485537 3.312591 7.866592 8.564542 3.413813 6.479861 7.640691 5.691297 6.670717 6.597394 7.553440 0.000000 3.454840 2.790923 3.516210 1.485906 5.612597 7.712599 4.052317 3.414055 5.876695 4.420996 5.869569 4.265031 6.350194 4.277583 0.000000 5.209933 6.181225 7.750908 6.263809 1.484553 5.278205 6.183287 2.731527 4.228959 3.781162 4.215149 2.433881 4.362775 8.938549 6.123894 0.000000 5.463589 7.587059 8.202680 8.669143 5.079734 1.484836 7.929801 6.343349 2.741387 4.979480 3.770207 5.398917 2.435566 9.633756 8.543168 5.996555 0.000000 2.446003 2.691702 4.151350 3.783221 2.923632 4.547633 2.335996 2.931046 3.975154 1.111689 2.160227 2.143536 3.486774 5.257272 4.489670 4.235306 5.880184 0.000000 2.987012 4.277425 5.049743 5.730174 3.814562 2.631370 4.164311 4.614949 3.178855 2.175007 1.104423 3.529909 2.151001 6.295543 6.231513 5.292207 4.040316 2.469881 0.000000 3.820328 5.024557 6.212350 6.157403 2.502910 2.626507 4.703836 4.090312 3.164103 2.171489 1.104678 2.845267 2.140393 7.439835 6.579973 3.901925 4.032810 2.492964 1.778020 0.000000 4.905906 3.019146 2.139449 3.791233 7.970143 8.669645 3.122136 6.808578 7.990969 5.800234 6.690916 6.796629 7.737968 1.104140 4.986031 9.092038 9.844208 5.188435 6.229346 7.347614 0.000000 5.042113 3.655315 2.057027 4.230743 8.676522 8.979581 4.405570 7.303296 8.094959 6.423293 7.279984 7.399493 8.039840 1.099862 4.982801 9.786479 9.959733 6.092356 6.817598 8.120937 1.808785 0.000000 4.931590 3.015824 2.142793 2.946711 8.082611 9.222310 3.726443 6.461729 8.093315 6.087839 7.238474 6.773217 8.112815 1.104823 3.859776 9.013578 10.277856 5.645419 7.001517 7.975176 1.812788 1.809761 0.000000 3.452837 3.053918 3.236966 2.147332 6.240798 7.796350 4.536535 4.130943 5.930997 4.823610 6.144125 4.867421 6.476584 4.034364 1.105202 6.847427 8.524866 5.006468 6.398052 6.983836 4.918168 4.522872 3.691062 0.000000 3.092423 3.059950 4.080071 2.128718 4.688634 6.982827 4.213170 2.430847 5.043397 3.801843 5.234717 3.383087 5.596592 5.067251 1.102659 5.119878 7.761987 4.056922 5.759128 5.900077 5.698317 5.787140 4.796485 1.818585 0.000000 4.539906 3.667883 4.348561 2.052276 6.295987 8.718759 4.749865 4.020201 6.834034 5.357008 6.845109 5.019715 7.342423 4.841090 1.100404 6.610452 9.536326 5.350992 7.251419 7.481629 5.534225 5.553300 4.197271 1.808044 1.812755 0.000000 6.040532 7.065504 8.633940 7.266843 2.059909 5.334644 6.923140 3.795230 4.696648 4.462018 4.580626 3.311827 4.671434 9.824828 7.198185 1.098681 5.994000 4.874944 5.636454 4.040548 9.908760 10.672712 9.954302 7.912643 6.204003 7.695644 0.000000 5.264716 6.453022 7.921469 6.410162 2.127116 5.410315 6.710304 2.754347 4.008448 4.151829 4.615759 2.737223 4.447457 9.168024 6.013665 1.102433 5.900966 4.796663 5.713245 4.503597 9.446528 9.955156 9.208046 6.647504 4.940326 6.478943 1.817302 0.000000 5.493730 6.067886 7.721522 5.928288 2.132217 6.200690 5.979208 2.675058 5.080422 4.112362 4.823266 2.708825 5.203205 8.786393 5.852357 1.102611 7.014661 4.339140 5.841271 4.516009 8.911283 9.703264 8.748830 6.705193 4.916739 6.190458 1.817996 1.800161 0.000000 5.251185 7.463341 7.883812 8.526595 5.587360 2.133022 8.000107 6.480479 2.713512 5.165329 4.121622 5.659972 2.721555 9.325286 8.303552 6.529034 1.102704 6.119286 4.287982 4.632862 9.630902 9.550566 9.979149 8.147872 7.581930 9.316434 6.677826 6.315567 7.510532 0.000000 5.796868 7.938734 8.700760 8.847765 4.801710 2.132523 8.307252 6.146426 2.742034 5.182216 4.131079 5.282531 2.736889 10.157002 8.603967 5.477074 1.102812 6.140484 4.647184 4.275585 10.407824 10.546185 10.710996 8.654847 7.726226 9.532569 5.403975 5.269965 6.546592 1.798289 0.000000 6.360673 8.404722 8.972209 9.584885 5.887647 2.059288 8.629675 7.321288 3.804837 5.801317 4.449053 6.308690 3.311658 10.364482 9.543755 6.807039 1.098517 6.606506 4.559104 4.562683 10.503013 10.660701 11.071272 9.524287 8.788269 10.551105 6.676645 6.793909 7.831881 1.817087 1.816741 0.000000 0.5754716 0.2154510 0.1810754 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8496 LenP2D= 25667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1577.89672795359 -1577.20742092933 0.689307024261 -1578.19559820036 -0.988177271023 -1578.34941300522 -0.153814804864 -1578.46081845737 -0.111405452153 -1578.47935312493 -0.018534667554 -1578.48266424890 -0.003311123975 -1578.48334780366 -0.000683554762 -1578.48338633620 -0.000038532537 -1578.48339168696 -0.000005350762 -1578.48349544542 -0.000103758452 -1578.48349290250 0.000002542920 -1578.48349643623 -0.000003533738 -1578.48349644197 -0.000000005738 -1578.48349648321 -0.000000041239 -1578.48349648730 -0.000000004089 -1578.48349648776 -0.000000000457 -1578.48349648781 -0.000000000058 -1578.48349648780 0.000000000015 -1578.48349649 19 1.574513708796e+03 -7.124113584952e+03 2.272418661682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63745221e-01 -1.97901225e+00 2.66468486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023276853 -0.001844189 -0.062831641 -0.014731835 0.010181084 0.011309837 -0.022033634 -0.052008440 -0.003153622 0.031543286 0.021645789 -0.017824160 0.011362824 -0.000988226 0.020279581 0.010833572 0.002296891 0.011134900 0.006384176 0.060976004 0.061957921 -0.010455716 0.005411124 -0.032605432 -0.030923641 -0.012324145 -0.025576862 -0.006850673 -0.007562545 0.023540842 -0.002019722 -0.004085850 0.015968120 0.016807786 0.002877214 0.009263046 0.022450274 0.024428705 0.026456533 0.021486781 -0.007017596 0.015063702 0.007843070 -0.014632408 -0.027727038 -0.024431260 -0.000853292 -0.003842309 0.005218613 -0.020466885 -0.011970279 0.000014671 0.001303706 0.006657370 0.007979818 -0.000938503 -0.002801211 -0.008533636 0.004495100 0.002056441 0.003911565 0.005093747 0.006639826 -0.003653506 -0.005102040 0.000395266 0.009390164 0.000522184 -0.003196000 -0.002369528 -0.009646378 0.000685103 -0.004341975 -0.000424328 -0.007871211 0.005323304 0.001977424 -0.000544580 0.001177219 -0.000610494 0.006646960 -0.001409757 -0.002353578 -0.006591980 -0.001787838 0.003855392 -0.006089052 -0.003936811 -0.000720454 -0.006682725 -0.006211885 -0.004404182 -0.002484097 0.005241147 0.000919167 0.003736749 0.062831641 0.017181399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1578.54759247674 -1578.54760211354 -0.000009636799 -1578.54760016944 0.000001944099 -1578.54760245424 -0.000002284807 -1578.54760249257 -0.000000038324 -1578.54760250346 -0.000000010890 -1578.54760250538 -0.000000001924 -1578.54760250551 -0.000000000131 -1578.54760250551 -0.000000000002 -1578.54760251 9 1.572636368465e+03 -6.947193784353e+03 2.185768667642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109097 -76.499205 -18.820349 -18.817868 -18.797717 -18.794619 -18.772531 -18.771770 -18.755266 -10.043009 -10.040042 -9.969614 -9.958202 -9.957942 -9.953631 -9.943187 -9.935112 -7.708866 -6.469792 -5.732059 -5.728593 -5.717365 -4.686368 -4.685891 -4.685293 -1.022147 -1.018900 -0.966401 -0.943101 -0.941879 -0.928701 -0.884870 -0.771501 -0.698490 -0.679572 -0.658602 -0.643569 -0.629956 -0.599608 -0.530653 -0.523869 -0.504829 -0.479561 -0.457416 -0.455259 -0.440272 -0.433246 -0.426567 -0.424450 -0.415094 -0.411468 -0.400831 -0.397525 -0.395449 -0.394777 -0.380205 -0.377206 -0.369316 -0.354288 -0.347148 -0.333943 -0.318886 -0.316013 -0.313269 -0.310178 -0.291088 -0.270391 -0.266588 -0.259997 -0.256949 -0.250284 -0.241947 -0.239273 -0.234510 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1.489525 1.513234 1.630762 1.643607 1.674317 1.719170 1.741733 4.616863 4.705118 4.733732 5.139875 5.157741 5.262451 6.190919 7.387808 22.350437 22.421196 22.488782 22.494224 22.499765 22.508366 22.571688 22.645546 41.432135 41.446580 41.488533 41.492273 41.507366 41.542499 41.551890 166.543868 191.620616 121.096169 106.132873 29.115970 29.115924 29.118282 29.118207 29.116867 29.116718 29.119149 15.957379 15.957546 15.957055 15.958522 15.958470 15.959386 15.959024 15.955116 18.394276 15.607214 17.454752 17.460436 17.475440 14.674315 14.672940 14.673613 2.478407 2.506934 2.514651 2.824396 2.823343 2.690063 2.826942 1.600137 1.805745 1.817176 1.730519 1.777734 1.681745 1.816358 2.038035 1.971176 1.854105 1.389823 1.774016 1.386246 1.431603 1.660154 1.689005 1.477848 1.968562 1.447831 1.448861 1.250328 1.310334 1.255476 1.924913 1.559215 1.627461 1.646193 1.770246 1.653015 2.072928 2.092091 2.041729 2.038982 2.129807 2.281875 2.323172 2.151191 2.191338 2.221005 2.380856 2.407444 2.383331 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4.968358 5.124603 5.177285 5.100574 5.359579 5.440514 11.479579 11.514474 11.475763 13.863166 13.835632 13.838820 25.422894 29.704444 57.407410 57.401116 57.390723 57.390526 57.390956 57.391273 57.400300 57.379692 105.851289 105.852314 105.849530 105.849177 105.846527 105.840898 105.840055 431.373673 495.183824 1.572636368465D+03 PT8454.500S 2017-07-26T17:40:55.000+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 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H 0.084314 1.037441 -0.488401 -0.470582 -0.240632 -0.211457 -0.586589 -0.189145 -0.208990 -0.585534 -0.538756 0.327677 0.265347 -0.492001 -0.526214 -0.519592 -0.530641 0.362021 0.320232 0.276212 0.253323 0.242034 0.232028 0.236323 0.251965 0.248408 0.236431 0.254886 0.241529 0.243434 0.240474 0.234456 0.00000 -18.79462 -18.77253 -18.77177 -18.75527 -10.04301 -10.04004 -9.96961 -9.95820 -9.95794 -9.95363 -9.94319 -9.93511 -7.70887 -6.46979 -5.73206 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0.000020091 -0.000000416 0.000001828 0.000005717 -0.000004429 0.000003598 0.000006984 -0.000012610 -0.000002229 0.000011589 -0.000003806 -0.000000782 -0.000002017 -0.000002883 -0.000009516 0.000003428 -0.000001254 -0.000006372 0.000004853 -0.000018183 -0.000005051 -0.000004665 0.000000277 -0.000003445 -0.000007245 -0.000002620 -0.000003176 -0.000003239 -0.000003731 0.000002773 0.000000885 0.000010272 -0.000003223 -0.000002383 0.000017422 0.000005745 -0.000002583 0.000019484 271.1201609999999 AuxInfo=1/0/N:17,16,11,10,13,12,9,8,6,5,1;14,15,7,3,4,2/E:;(1,2)(4,5)/CRV:5.3,6.3,7.1,8.1,11.1;3.1/rA:32S1POOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000102687 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H15O7PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.1201609999999 0 1 AuxInfo=1/0/N:17,16,11,10,13,12,9,8,6,5,1;14,15,7,3,4,2/E:;(1,2)(4,5)/CRV:5.3,6.3,7.1,8.1,11.1;3.1/rA:32S1POOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19047.inp" -scrdir="/scratch/" chk=000102687-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 000102687 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 32 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000067 0.098695 0.030585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.2410745523 216 492 216 75 75 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1201609999999 AuxInfo=1/0/N:17,16,11,10,13,12,9,8,6,5,1;14,15,7,3,4,2/E:;(1,2)(4,5)/CRV:5.3,6.3,7.1,8.1,11.1;3.1/rA:32S1POOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294000 0.000000 3.041776 1.735565 0.000000 3.331903 1.731669 2.729385 0.000000 4.024863 5.122056 6.631746 5.556243 0.000000 4.509775 6.446107 7.178183 7.634231 4.122663 0.000000 3.300640 1.592539 2.851305 2.739241 5.081194 6.608631 0.000000 3.114539 3.811339 5.310778 3.663625 2.324410 5.478933 4.290804 0.000000 3.167665 5.352776 6.169222 6.150073 3.247722 2.328758 5.956884 3.772059 0.000000 1.908634 3.081178 4.398356 4.068560 2.404899 3.761907 3.225496 2.483254 2.882755 0.000000 2.834076 4.319422 5.358874 5.526522 2.750126 2.391735 4.293248 3.753767 2.475631 1.535183 0.000000 2.826482 3.852002 5.350383 4.230686 1.392808 4.396105 4.074780 1.248573 3.049940 1.532569 2.592448 0.000000 3.276564 5.274587 6.131467 6.334171 3.125629 1.390862 5.579875 4.143696 1.252286 2.545117 1.520781 3.122056 0.000000 4.498286 2.760806 1.485537 3.312591 7.866593 8.564542 3.413813 6.479861 7.640691 5.691298 6.670718 6.597394 7.553440 0.000000 3.454841 2.790924 3.516211 1.485907 5.612597 7.712599 4.052317 3.414056 5.876695 4.420997 5.869570 4.265031 6.350194 4.277584 0.000000 5.209934 6.181225 7.750909 6.263810 1.484553 5.278206 6.183287 2.731527 4.228960 3.781162 4.215149 2.433882 4.362776 8.938550 6.123895 0.000000 5.463588 7.587059 8.202681 8.669144 5.079735 1.484837 7.929802 6.343349 2.741387 4.979480 3.770207 5.398917 2.435566 9.633756 8.543168 5.996555 0.000000 2.446003 2.691702 4.151350 3.783220 2.923632 4.547633 2.335996 2.931046 3.975154 1.111689 2.160227 2.143536 3.486774 5.257272 4.489671 4.235306 5.880185 0.000000 2.987011 4.277425 5.049743 5.730174 3.814563 2.631370 4.164311 4.614949 3.178856 2.175007 1.104423 3.529909 2.151001 6.295543 6.231514 5.292207 4.040316 2.469881 0.000000 3.820328 5.024557 6.212350 6.157403 2.502910 2.626508 4.703836 4.090312 3.164103 2.171488 1.104677 2.845267 2.140393 7.439835 6.579973 3.901925 4.032810 2.492964 1.778020 0.000000 4.905906 3.019146 2.139449 3.791233 7.970144 8.669645 3.122136 6.808578 7.990969 5.800235 6.690917 6.796629 7.737968 1.104141 4.986032 9.092039 9.844208 5.188435 6.229346 7.347614 0.000000 5.042114 3.655315 2.057027 4.230743 8.676523 8.979582 4.405570 7.303296 8.094959 6.423293 7.279985 7.399493 8.039840 1.099861 4.982801 9.786479 9.959734 6.092355 6.817598 8.120937 1.808785 0.000000 4.931590 3.015824 2.142793 2.946711 8.082612 9.222310 3.726443 6.461730 8.093315 6.087840 7.238474 6.773216 8.112815 1.104824 3.859776 9.013579 10.277856 5.645419 7.001517 7.975176 1.812789 1.809761 0.000000 3.452837 3.053918 3.236966 2.147333 6.240799 7.796350 4.536534 4.130943 5.930997 4.823610 6.144125 4.867421 6.476584 4.034364 1.105202 6.847428 8.524866 5.006468 6.398052 6.983836 4.918168 4.522872 3.691062 0.000000 3.092424 3.059951 4.080072 2.128718 4.688635 6.982827 4.213170 2.430848 5.043397 3.801844 5.234718 3.383087 5.596593 5.067252 1.102659 5.119878 7.761988 4.056922 5.759129 5.900077 5.698318 5.787140 4.796485 1.818585 0.000000 4.539906 3.667883 4.348561 2.052275 6.295987 8.718759 4.749864 4.020201 6.834033 5.357008 6.845109 5.019714 7.342423 4.841090 1.100403 6.610452 9.536326 5.350991 7.251418 7.481628 5.534224 5.553300 4.197270 1.808044 1.812754 0.000000 6.040532 7.065504 8.633941 7.266844 2.059909 5.334644 6.923140 3.795230 4.696648 4.462018 4.580626 3.311828 4.671433 9.824828 7.198186 1.098681 5.994000 4.874944 5.636454 4.040547 9.908760 10.672712 9.954302 7.912644 6.204003 7.695644 0.000000 5.264716 6.453023 7.921470 6.410163 2.127116 5.410315 6.710305 2.754347 4.008448 4.151830 4.615759 2.737224 4.447456 9.168025 6.013666 1.102433 5.900966 4.796663 5.713245 4.503597 9.446529 9.955156 9.208046 6.647504 4.940326 6.478943 1.817303 0.000000 5.493730 6.067886 7.721523 5.928288 2.132217 6.200690 5.979208 2.675058 5.080421 4.112362 4.823266 2.708825 5.203205 8.786394 5.852357 1.102611 7.014661 4.339140 5.841271 4.516008 8.911284 9.703264 8.748831 6.705194 4.916740 6.190458 1.817996 1.800161 0.000000 5.251185 7.463341 7.883813 8.526596 5.587360 2.133022 8.000107 6.480479 2.713512 5.165329 4.121622 5.659972 2.721555 9.325286 8.303553 6.529034 1.102704 6.119286 4.287983 4.632862 9.630902 9.550566 9.979149 8.147872 7.581930 9.316434 6.677825 6.315567 7.510532 0.000000 5.796868 7.938734 8.700761 8.847767 4.801710 2.132524 8.307253 6.146426 2.742035 5.182216 4.131079 5.282532 2.736889 10.157003 8.603968 5.477075 1.102812 6.140484 4.647185 4.275586 10.407824 10.546186 10.710997 8.654848 7.726227 9.532569 5.403975 5.269965 6.546592 1.798289 0.000000 6.360673 8.404722 8.972209 9.584885 5.887647 2.059287 8.629675 7.321287 3.804837 5.801316 4.449052 6.308689 3.311658 10.364482 9.543756 6.807039 1.098517 6.606506 4.559104 4.562683 10.503012 10.660701 11.071272 9.524287 8.788269 10.551104 6.676645 6.793909 7.831881 1.817087 1.816741 0.000000 C8H15O7PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1201609999999 AuxInfo=1/0/N:17,16,11,10,13,12,9,8,6,5,1;14,15,7,3,4,2/E:;(1,2)(4,5)/CRV:5.3,6.3,7.1,8.1,11.1;3.1/rA:32S1POOOOO1O1O1CCC3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5754716 0.2154510 0.1810754 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= 9870 NPrTT= 48605 LenC2= 8496 LenP2D= 25667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1577.96606349878 -1577.20964687756 0.756416621216 -1578.14326995525 -0.933623077689 -1578.29211438087 -0.148844425625 -1578.51553022371 -0.223415842832 -1578.52864398529 -0.013113761579 -1578.54544723902 -0.016803253735 -1578.54723982124 -0.001792582214 -1578.54742186235 -0.000182041111 -1578.54743846716 -0.000016604818 -1578.54749647252 -0.000058005355 -1578.54747075339 0.000025719126 -1578.54749761282 -0.000026859424 -1578.54749872604 -0.000001113219 -1578.54749882569 -0.000000099655 -1578.54749884083 -0.000000015135 -1578.54749884281 -0.000000001984 -1578.54749884286 -0.000000000055 -1578.54749884292 -0.000000000059 -1578.54749884292 -0.000000000001 -1578.54749884 20 1.572636727773e+03 -6.947194509929e+03 2.185769208761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 2.99D+02 6.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 2.22D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 6.38D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 3.34D-04 2.58D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 6.40D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 3.97D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 5.48D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.348 0.402 140.113 -5.110 -3.245 128.204 322.271 25.580 235.777 -5.850 0.399 294.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1865.800S 2017-07-26T17:48:45.000+02:00 -88.10906 -76.49919 -18.82034 -18.81786 -18.79775 -18.79460 -18.77252 -18.77177 -18.75527 -10.04300 -10.04003 -9.96962 -9.95820 -9.95794 -9.95364 -9.94319 -9.93511 -7.70884 -6.46979 -5.73203 -5.72856 -5.71733 -4.68636 -4.68588 -4.68529 -1.02214 -1.01889 -0.96641 -0.94310 -0.94187 -0.92871 -0.88487 -0.77150 -0.69848 -0.67957 -0.65860 -0.64357 -0.62996 -0.59960 -0.53065 -0.52387 -0.50483 -0.47956 -0.45742 -0.45525 -0.44027 -0.43324 -0.42656 -0.42445 -0.41509 -0.41147 -0.40083 -0.39753 -0.39545 -0.39478 -0.38021 -0.37721 -0.36931 -0.35428 -0.34714 -0.33394 -0.31888 -0.31601 -0.31327 -0.31017 -0.29109 -0.27039 -0.26658 -0.26001 -0.25695 -0.25028 -0.24194 -0.23927 -0.23451 -0.22230 -0.09747 -0.06425 -0.05482 -0.02367 -0.00856 0.00741 0.03120 0.03960 0.05677 0.07526 0.08618 0.08990 0.09347 0.10745 0.11295 0.12696 0.13722 0.14204 0.14455 0.15952 0.16159 0.16403 0.16828 0.17144 0.17484 0.17759 0.18239 0.18684 0.19227 0.19613 0.21277 0.21477 0.22749 0.22838 0.24225 0.24702 0.24728 0.25810 0.26441 0.27239 0.28230 0.29286 0.30810 0.31310 0.32323 0.32765 0.34248 0.34944 0.38373 0.39265 0.39990 0.41459 0.42815 0.43587 0.43977 0.46314 0.48384 0.49081 0.50466 0.51026 0.53270 0.54509 0.58434 0.60903 0.62630 0.63852 0.65154 0.66385 0.68336 0.69499 0.71055 0.71868 0.72502 0.74649 0.77491 0.77915 0.78514 0.79987 0.81393 0.82363 0.83332 0.84120 0.85473 0.86597 0.87847 0.89733 0.91168 0.91899 0.93864 0.95235 0.97456 1.00785 1.02167 1.02813 1.03999 1.04709 1.04995 1.06066 1.06920 1.08626 1.08886 1.09605 1.11115 1.12732 1.15038 1.22037 1.23464 1.28838 1.42694 1.48955 1.51322 1.63078 1.64363 1.67433 1.71917 1.74173 4.61688 4.70510 4.73375 5.13990 5.15776 5.26251 6.19093 7.38785 22.35044 22.42120 22.48877 22.49423 22.49977 22.50835 22.57169 22.64554 41.43213 41.44657 41.48854 41.49228 41.50736 41.54251 41.55190 166.54388 191.62065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O O O C C C C C C C C H H H H H H H H H H H H H H H 0.071224 1.067529 -0.493599 -0.480194 -0.276910 -0.263933 -0.602734 -0.233157 -0.236542 -0.608117 -0.482766 0.391334 0.278089 -0.484689 -0.501481 -0.500591 -0.505718 0.360623 0.279008 0.280232 0.245683 0.244070 0.238553 0.225455 0.292327 0.240382 0.233867 0.250031 0.246507 0.246398 0.242310 0.236809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O O O O O C C C C C C C C 0.071224 1.067529 -0.493599 -0.480194 -0.276910 -0.263933 -0.602734 -0.233157 -0.236542 -0.247494 0.076473 0.391334 0.278089 0.243617 0.256683 0.229814 0.219800 0.00000 -9.91119030e-01 -8.42860474e-02 -3.41726860e-01 2.07348082e+02 4.01985414e-01 1.40113066e+02 -5.11030362e+00 -3.24470755e+00 1.28203712e+02 -16.5484 -7.0628 -0.0009 0.0009 0.0017 3.6383 18.4350 24.7290 29.5166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0320 24.5803 29.4245 42.2343 51.0744 55.5774 65.7790 78.5709 94.0135 98.9581 101.7041 114.2744 118.2069 138.3346 155.5102 158.7718 164.8817 187.9115 217.6480 239.3598 249.9147 279.4728 294.6793 311.4239 320.9086 343.1049 352.2166 375.0055 474.7340 506.5754 544.1410 571.8838 611.0403 647.1717 658.7391 669.0067 754.1298 798.4135 864.3948 924.6804 942.0224 953.0247 956.2401 997.3191 1025.4585 1072.8636 1108.7537 1113.7770 1114.5482 1119.9628 1126.9782 1129.3877 1145.1358 1150.2148 1152.5189 1167.0498 1216.8002 1253.1965 1282.8781 1360.4280 1417.2757 1423.1161 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