Gaussian 09 GINC-KIMIK2072 CBGUSER 000096632 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.05696099999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10951.inp" -scrdir="/scratch/" chk=000096632.chk nprocshared=4 mem=3GB #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 000096632 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 31 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 30.9737634 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 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 9 10 11 9 7 8 9 14 8 15 16 17 18 12 19 20 13 21 22 23 24 25 26 27 28 1.6237 1.6242 1.5052 1.7741 1.4172 1.4174 1.2223 1.4957 1.4958 1.4812 1.0846 1.5006 1.0832 1.083 1.0832 1.0832 1.514 1.0938 1.0935 1.5138 1.0945 1.0941 1.0935 1.095 1.0951 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 7 8 8 9 6 6 8 8 15 6 6 7 7 17 1 1 4 2 2 2 12 12 19 3 3 3 13 13 21 10 10 10 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 10 11 9 14 9 14 14 15 16 15 16 16 17 18 17 18 18 4 6 6 12 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.0773 112.3117 107.8266 112.7885 107.3363 112.8811 119.8583 118.7116 118.7639 117.2427 118.8045 116.5365 114.6558 117.7494 119.1763 117.7715 117.4383 114.284 118.9311 117.8263 117.5637 117.7252 114.3466 118.6931 119.3491 121.9577 109.0111 109.4128 110.0248 109.6647 109.9268 108.7882 109.0122 109.1569 109.7526 110.0391 110.1822 108.6823 110.9474 110.586 110.6124 108.8392 108.8426 106.9008 110.9394 110.5788 110.6319 108.833 108.8394 106.9059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 9 9 14 14 9 9 14 14 7 7 8 8 14 14 15 15 16 16 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 4 6 4 6 4 6 12 19 20 13 21 22 15 16 15 16 17 18 17 18 1 4 1 4 1 4 17 18 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -53.3288 -175.0069 60.0021 -66.3065 55.0487 -179.9945 -85.4427 94.6564 25.0062 -154.8947 149.9071 -29.9938 179.9999 -60.0792 59.386 179.9954 -59.7807 59.2345 143.7183 -1.9697 -1.1559 -146.844 1.6469 -143.8789 145.4233 -0.1026 -55.2083 124.8942 -125.034 55.0684 90.5375 -89.36 -143.2104 -0.1096 -0.354 142.7468 179.7119 -59.4155 58.8173 59.9468 -179.1805 -60.9477 -59.6141 61.2585 179.4913 179.7436 -59.4017 58.8452 60.0649 -179.0804 -60.8336 -59.7591 61.0956 179.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5926 LenP2D= 19150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00233 0.00301 0.00594 0.00603 0.01360 0.02046 0.02294 0.02413 0.02518 0.02675 0.03224 0.03484 0.03760 0.03821 0.05552 0.05618 0.05630 0.05670 0.05730 0.05769 0.05812 0.05815 0.08442 0.08613 0.10270 0.10676 0.11232 0.11358 0.11520 0.12403 0.13509 0.13546 0.13825 0.15991 0.15995 0.15998 0.16002 0.16013 0.16104 0.16271 0.16482 0.17594 0.19746 0.20586 0.21871 0.22028 0.23944 0.25172 0.25579 0.26203 0.27342 0.29037 0.30974 0.31390 0.32555 0.34234 0.34235 0.34236 0.34299 0.34356 0.34370 0.34402 0.34409 0.34490 0.34693 0.35096 0.35449 0.35608 0.35616 0.35648 0.35930 0.39779 0.42846 0.43965 0.47118 0.62198 0.94220 RFO step: Lambda=-1.11058621D-08. 1 2 0.00073350 0.00000033 0.00000020 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.28898 3.30301 3.01344 3.68726 2.83239 2.82641 2.36707 2.95218 2.95038 2.78346 2.06514 2.85170 2.06508 2.06648 2.06665 2.06519 2.88339 2.08906 2.09036 2.88331 2.09081 2.09207 2.09045 2.08481 2.08465 2.09003 2.08501 2.08460 1.84083 1.95268 1.86602 2.01812 1.74877 2.01713 2.10547 2.05937 2.04513 2.06046 2.04696 2.06668 2.02086 2.01974 2.01577 2.08390 2.05487 2.02333 2.01491 2.02062 2.05517 2.08354 2.02295 2.09560 1.97917 2.20812 1.84858 1.89619 1.90385 1.95764 1.95772 1.89798 1.85580 1.90196 1.89862 1.95837 1.95032 1.89720 1.91773 1.93342 1.93011 1.89660 1.89385 1.89124 1.91765 1.93324 1.93138 1.89367 1.89472 1.89225 -0.73356 -2.94139 1.11705 -1.61020 0.55700 2.73764 -0.82067 2.29662 1.09492 -2.07098 -3.00694 0.11035 2.94019 -1.23673 0.82973 -2.91403 -0.79967 1.26618 2.48774 0.04212 -0.05816 -2.50378 -0.04638 -2.49137 2.51347 0.06847 -2.55629 0.55913 2.57806 -0.58970 0.00305 3.11847 -2.61326 -0.00171 -0.00074 2.61081 3.12488 -1.06253 1.03462 1.05898 -3.12843 -1.03127 -1.08310 1.01268 3.10983 -3.12260 -1.03065 1.06850 1.08278 -3.10844 -1.00930 -1.05334 1.03862 3.13776 -0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00012 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00008 -0.00010 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00019 0.00003 -0.00001 -0.00009 -0.00007 0.00002 0.00001 0.00004 0.00007 -0.00011 0.00000 -0.00002 0.00006 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00044 0.00038 0.00038 0.00009 0.00020 0.00021 0.00002 0.00010 -0.00001 0.00007 -0.00002 0.00006 0.00025 0.00026 0.00024 -0.00075 -0.00077 -0.00077 0.00005 0.00020 -0.00018 -0.00003 0.00018 0.00027 -0.00014 -0.00005 -0.00056 -0.00047 -0.00063 -0.00054 -0.00031 -0.00022 -0.00002 0.00008 -0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00007 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 0.00005 0.00008 0.00026 0.00025 0.00026 0.00008 0.00004 0.00007 0.00004 0.00012 0.00009 0.00027 0.00027 0.00028 -0.00041 -0.00044 -0.00042 0.00000 -0.00011 0.00003 -0.00008 0.00001 0.00000 0.00006 0.00004 0.00012 0.00009 0.00011 0.00008 0.00008 0.00004 0.00006 0.00001 -0.00004 -0.00010 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00013 -0.00010 0.00010 -0.00005 -0.00001 -0.00001 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00010 0.00004 -0.00003 0.00001 0.00007 -0.00003 0.00018 0.00000 0.00002 -0.00011 -0.00006 0.00002 0.00007 0.00001 0.00003 -0.00009 0.00004 -0.00001 0.00005 0.00006 -0.00007 0.00003 -0.00006 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00053 0.00044 0.00046 0.00035 0.00045 0.00047 0.00009 0.00014 0.00006 0.00011 0.00010 0.00015 0.00052 0.00053 0.00052 -0.00116 -0.00121 -0.00119 0.00005 0.00009 -0.00015 -0.00011 0.00019 0.00027 -0.00008 -0.00001 -0.00044 -0.00039 -0.00051 -0.00046 -0.00023 -0.00017 0.00004 0.00009 -0.00008 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00011 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 3.28896 3.30314 3.01334 3.68736 2.83234 2.82639 2.36705 2.95209 2.95043 2.78346 2.06516 2.85170 2.06509 2.06649 2.06665 2.06519 2.88340 2.08907 2.09036 2.88332 2.09081 2.09209 2.09045 2.08481 2.08465 2.09004 2.08501 2.08460 1.84083 1.95273 1.86592 2.01816 1.74874 2.01714 2.10554 2.05933 2.04531 2.06047 2.04698 2.06657 2.02080 2.01976 2.01584 2.08391 2.05490 2.02323 2.01494 2.02062 2.05522 2.08360 2.02289 2.09564 1.97911 2.20815 1.84860 1.89622 1.90385 1.95763 1.95771 1.89795 1.85576 1.90196 1.89871 1.95835 1.95033 1.89718 1.91773 1.93343 1.93009 1.89660 1.89384 1.89125 1.91764 1.93325 1.93137 1.89367 1.89471 1.89226 -0.73303 -2.94096 1.11751 -1.60985 0.55745 2.73811 -0.82058 2.29676 1.09498 -2.07087 -3.00684 0.11049 2.94071 -1.23620 0.83025 -2.91519 -0.80088 1.26499 2.48779 0.04221 -0.05831 -2.50389 -0.04618 -2.49110 2.51339 0.06847 -2.55673 0.55874 2.57755 -0.59016 0.00282 3.11830 -2.61322 -0.00162 -0.00082 2.61077 3.12489 -1.06252 1.03465 1.05895 -3.12845 -1.03129 -1.08307 1.01270 3.10987 -3.12271 -1.03075 1.06840 1.08272 -3.10850 -1.00935 -1.05336 1.03861 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002699 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951825e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 2 3 5 9 10 11 9 7 8 9 14 8 15 16 17 18 12 19 20 13 21 22 23 24 25 26 27 28 1.7405 1.7479 1.5946 1.9512 1.4988 1.4957 1.2526 1.5622 1.5613 1.4729 1.0928 1.5091 1.0928 1.0935 1.0936 1.0928 1.5258 1.1055 1.1062 1.5258 1.1064 1.1071 1.1062 1.1032 1.1032 1.106 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 7 8 8 9 6 6 8 8 15 6 6 7 7 17 1 1 4 2 2 2 12 12 19 3 3 3 13 13 21 10 10 10 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 9 5 9 9 10 11 9 14 9 14 14 15 16 15 16 16 17 18 17 18 18 4 6 6 12 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.4717 111.8802 106.9149 115.6296 100.1972 115.5728 120.6343 117.993 117.1774 118.0559 117.2824 118.4121 115.7865 115.7226 115.4951 119.3989 117.7351 115.9282 115.4456 115.7731 117.7528 119.3781 115.9067 120.0693 113.3981 126.5159 105.916 108.6439 109.0825 112.1645 112.1693 108.7462 106.3295 108.9744 108.783 112.2064 111.7454 108.7018 109.878 110.7771 110.5872 108.6669 108.5094 108.3599 109.873 110.7667 110.6598 108.499 108.5594 108.4179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 3 5 9 2 5 9 2 2 3 3 5 5 1 1 1 1 1 1 9 9 14 14 9 9 14 14 7 7 8 8 14 14 15 15 16 16 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 11 11 11 4 6 4 6 4 6 12 19 20 13 21 22 15 16 15 16 17 18 17 18 1 4 1 4 1 4 17 18 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -42.03 -168.5293 64.002 -92.2576 31.9136 156.8554 -47.0211 131.5865 62.7341 -118.6583 -172.2852 6.3224 168.4606 -70.8594 47.5399 -166.9617 -45.8175 72.5467 142.537 2.4131 -3.3325 -143.4563 -2.6572 -142.7452 144.0112 3.9232 -146.4648 32.0358 147.7121 -33.7872 0.1745 178.6752 -149.7288 -0.0981 -0.0424 149.5883 179.0423 -60.8786 59.2795 60.6751 -179.2458 -59.0877 -62.0569 58.0222 178.1803 -178.912 -59.0516 61.2203 62.039 -178.1006 -57.8287 -60.3517 59.5086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.05696099999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623712 0.000000 1.624247 2.543243 0.000000 2.592976 3.382856 2.938352 0.000000 1.505224 2.599593 2.607262 3.784930 0.000000 2.813770 3.655575 4.074421 2.367390 3.163539 0.000000 3.350282 3.647525 4.881196 3.529961 3.474167 1.495680 0.000000 3.983788 4.367811 5.260373 3.058285 4.472965 1.495849 1.500589 0.000000 1.774077 2.747272 2.739125 1.222282 2.736722 1.481223 2.561879 2.562561 0.000000 2.633629 1.417165 2.993932 3.402821 3.908171 4.328683 4.414538 4.758149 3.246203 0.000000 2.618994 3.099872 1.417391 4.344270 3.136268 5.331379 5.964515 6.533334 4.080942 3.569349 0.000000 3.931217 2.387094 4.371888 4.814669 4.970026 5.464669 5.196566 5.648855 4.599192 1.513953 4.652429 0.000000 3.923764 4.423377 2.387161 5.044159 4.529753 6.440083 7.251057 7.629728 5.089664 4.555677 1.513793 5.617217 0.000000 3.354018 4.478706 4.466921 2.946832 3.362442 1.084586 2.213265 2.205344 2.170418 5.259663 5.690219 6.456844 6.732512 0.000000 4.082564 4.454250 5.645970 4.484090 3.825375 2.217873 1.083174 2.222551 3.459887 5.366653 6.642491 6.065011 7.977694 2.496575 0.000000 3.120817 2.943716 4.684363 3.715051 3.381811 2.233695 1.083035 2.218667 2.759342 3.688525 5.635545 4.266578 6.982723 3.114788 1.819654 0.000000 4.177492 4.273906 5.320039 2.931407 4.963304 2.231269 2.220221 1.083201 2.756034 4.340158 6.599196 5.135002 7.620727 3.102768 3.097958 2.500884 0.000000 4.944109 5.431164 6.190291 3.862411 5.283470 2.218879 2.222012 1.083156 3.461633 5.837251 7.484957 6.707057 8.548973 2.486048 2.509208 3.094858 1.820420 0.000000 2.881202 2.057940 3.365003 2.771529 4.258897 3.845674 4.019081 4.046378 2.834500 1.093783 4.256646 2.145439 5.149028 4.836335 5.058925 3.419964 3.470833 5.095289 0.000000 2.885279 2.065262 2.608849 3.570460 4.215025 4.932313 5.262739 5.519755 3.637923 1.093471 2.997210 2.148525 3.709770 5.761886 6.219468 4.642259 5.112320 6.581889 1.778327 0.000000 2.855365 3.544601 2.055487 4.896711 2.805095 5.475927 6.054877 6.789537 4.422877 4.329780 1.094480 5.350959 2.150560 5.684796 6.576882 5.792773 7.015929 7.684403 5.028454 3.934751 0.000000 2.860185 2.724908 2.062561 4.738736 3.452680 5.657673 6.058005 6.713712 4.430587 3.071578 1.094072 3.877638 2.152060 6.173218 6.762208 5.540984 6.678952 7.729329 3.962165 2.514271 1.778203 0.000000 4.775161 3.342905 5.014111 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7.479590 8.577305 4.789729 3.296326 3.063664 2.503741 5.564248 5.235042 6.271157 1.779946 0.000000 4.200500 5.031464 2.645987 5.036638 4.695286 6.438195 7.418700 7.705093 5.144959 5.252397 2.158461 6.457094 1.095062 6.570366 8.102384 7.307460 7.780531 8.538917 5.695769 4.465287 2.500926 3.065075 6.904834 6.372579 7.276746 1.780025 1.759468 0.000000 0.9687112 0.5007935 0.4176533 -10.01416 -9.96296 -9.95562 -9.93130 -9.91531 -9.91343 -9.89556 -9.88884 -6.47065 -4.68688 -4.68637 -4.68419 -1.03050 -1.00971 -0.97172 -0.90509 -0.82479 -0.71930 -0.70080 -0.65573 -0.60314 -0.58456 -0.56001 -0.54936 -0.51512 -0.49889 -0.48414 -0.46083 -0.44994 -0.43260 -0.41818 -0.39944 -0.38995 -0.38072 -0.36973 -0.36129 -0.35426 -0.34556 -0.33911 -0.33597 -0.32846 -0.31369 -0.30061 -0.28642 -0.28214 -0.27292 -0.26228 -0.25275 -0.23877 -0.21567 -0.12006 0.01715 0.03574 0.06466 0.07797 0.08376 0.08691 0.08899 0.09898 0.10525 0.11226 0.11597 0.12364 0.12960 0.14447 0.15534 0.16544 0.16707 0.17183 0.17430 0.17647 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-6.4826 -4.2467 12.5630 12.2107 -0.4839 -2204.2398 -1027.7007 -522.7115 33.1863 -21.1913 27.8964 -7.5099 7.6636 -12.7242 -557.6990 -472.9439 -267.4438 12.9156 -0.1000 -2.0607 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 0 191.05696099999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740454 0.000000 1.747878 2.776200 0.000000 2.797398 3.317415 3.281443 0.000000 1.594644 2.764177 2.830056 4.124185 0.000000 2.873924 4.104309 3.887753 2.436040 3.229311 0.000000 4.249319 5.150202 5.327724 3.027955 4.612928 1.562226 0.000000 4.256237 5.508908 4.887762 3.037263 4.674044 1.561273 1.509055 0.000000 1.951213 2.968594 2.840752 1.252599 3.006047 1.472943 2.590776 2.591400 0.000000 2.816774 1.498838 3.177600 3.332441 4.146566 4.907611 5.799003 6.093458 3.531872 0.000000 2.783195 3.636590 1.495671 4.774109 3.231899 5.087646 6.606256 6.097199 4.232043 4.121474 0.000000 4.069988 2.414323 4.511135 4.741272 5.127860 6.227216 7.011742 7.479920 4.934173 1.525825 5.176955 0.000000 4.057654 4.936464 2.418326 5.449357 4.624552 5.952956 7.431603 6.669752 5.110031 5.112327 1.525783 6.202199 0.000000 2.840195 4.214844 3.979382 3.349387 2.624579 1.092828 2.289272 2.292488 2.182730 5.279752 4.933566 6.520821 5.915701 0.000000 4.882738 5.760072 6.116654 4.051976 4.933161 2.262000 1.092795 2.256209 3.474807 6.564045 7.296576 7.677273 8.207658 2.551216 0.000000 4.500914 5.086255 5.559985 2.730842 5.135799 2.259872 1.093532 2.238083 2.725345 5.499408 6.947345 6.639683 7.760128 3.149706 1.853384 0.000000 4.511260 5.680382 4.835339 2.747696 5.226981 2.258495 2.238356 1.093622 2.725859 6.008438 6.117829 7.445782 6.497699 3.153325 3.156172 2.527222 0.000000 4.894322 6.303473 5.453289 4.064392 5.032076 2.261783 2.256021 1.092849 3.476489 7.006482 6.495773 8.400212 7.000327 2.557401 2.581613 3.155456 1.853289 0.000000 3.132711 2.127911 3.591981 2.661178 4.572577 4.563773 5.220932 5.586324 3.180860 1.105482 4.788525 2.196124 5.664711 5.137786 6.047343 4.758228 5.408211 6.582988 0.000000 2.961363 2.134059 2.668318 3.543000 4.361009 5.215480 6.256101 6.291640 3.784135 1.106171 3.483833 2.196711 4.252940 5.586493 7.100444 6.029942 6.090965 7.154964 1.797691 0.000000 2.895824 4.003212 2.130093 5.189402 2.770942 4.972343 6.531101 6.017775 4.406759 4.805954 1.106410 5.832403 2.197318 4.590112 7.088395 7.026077 6.210493 6.264503 5.460728 4.349201 0.000000 3.106864 3.426106 2.128133 5.251732 3.548373 5.761703 7.238214 6.905213 4.783573 3.818258 1.107077 4.595911 2.192086 5.603925 7.908110 7.489177 6.941985 7.382523 4.679903 3.180373 1.798683 0.000000 4.943288 3.392379 5.151387 5.192594 6.128101 6.969813 7.671862 8.100303 5.606967 2.167877 5.831212 1.106217 6.662742 7.376055 8.405650 7.190396 7.937900 9.068121 2.542636 2.551928 6.608055 5.243964 0.000000 4.260682 2.667389 4.584465 5.475924 5.098227 6.737536 7.673646 8.073393 5.489949 2.177050 4.931555 1.103235 5.996918 6.879612 8.292914 7.422366 8.100865 8.919697 3.110093 2.538594 5.541318 4.161515 1.795013 0.000000 4.370755 2.650981 5.168475 4.950847 5.265869 6.240194 6.852160 7.532514 5.087838 2.174587 5.914862 1.103151 7.060200 6.511097 7.406162 6.431167 7.598827 8.462211 2.541832 3.108822 6.437698 5.383414 1.793172 1.789068 0.000000 4.916000 5.720327 3.394169 6.528398 5.253445 6.903807 8.415135 7.646029 6.127475 5.945073 2.167612 6.886701 1.105998 6.756561 9.138378 8.792430 7.523993 7.899267 6.601355 5.078050 2.552262 2.534957 7.347921 6.529563 7.764000 0.000000 4.384116 4.994991 2.658090 5.367284 5.249237 6.308746 7.699640 6.971347 5.279418 4.839764 2.176961 5.887032 1.103340 6.441894 8.565732 7.883729 6.652166 7.423595 5.340523 3.845534 3.111095 2.541796 6.176170 5.749696 6.834714 1.793031 0.000000 4.252096 5.417404 2.674630 5.331553 4.768643 5.622059 7.065336 6.122011 4.964656 5.662168 2.175447 6.901876 1.103123 5.604230 7.840300 7.471738 5.914985 6.340647 6.051607 4.865641 2.536202 3.106739 7.375729 6.816716 7.700216 1.793535 1.789784 0.000000 0.7548069 0.4660668 0.3581517 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 165 165 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5815 LenP2D= 18410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.68D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.515456932050 -954.635037273194 -0.119580341144 -954.653414039746 -0.018376766551 -953.036825467076 1.616588572669 -954.955617144466 -1.918791677390 -954.938988629894 0.016628514572 -955.010225738096 -0.071237108202 -955.027245360907 -0.017019622810 -955.030441563930 -0.003196203023 -955.030548919322 -0.000107355392 -955.030554078543 -0.000005159220 -955.030555718384 -0.000001639841 -955.030499699656 0.000056018727 -955.030499148677 0.000000550980 -955.030500076008 -0.000000927331 -955.030500153769 -0.000000077761 -955.030500174454 -0.000000020685 -955.030500175985 -0.000000001532 -955.030500176196 -0.000000000211 -955.030500176218 -0.000000000022 -955.030500176221 -0.000000000003 -955.030500176 21 9.527733684211e+02 -4.283913294427e+03 1.357801391513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59748626e-02 9.55443485e-01 5.58600663e-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 15 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 -0.004365176 -0.014125570 -0.001970279 -0.003743611 0.043476800 -0.031679169 0.010541278 -0.016498108 0.052825424 0.008715618 0.001831346 0.059666981 -0.011774178 -0.038680045 -0.082070968 0.013714964 -0.013284566 -0.004055025 -0.007593450 0.009632266 -0.025917966 -0.018651160 0.008985660 0.017706836 -0.033708405 -0.009612259 0.003864754 0.006060845 0.027028547 0.021513362 0.031563998 -0.002961717 -0.012709972 -0.000895424 0.001818807 -0.006866381 -0.001973471 -0.001862156 0.007218010 0.001759043 -0.007885747 -0.002698578 -0.001378696 -0.001291412 -0.006678188 0.005487983 0.005277663 -0.003034878 0.001012498 0.003615322 0.006659994 -0.005655317 -0.002802788 0.002769433 -0.005294898 -0.000818275 0.009920131 0.006495056 -0.003819202 0.006444296 0.000020362 -0.002811060 -0.008570942 0.002054777 0.009121629 -0.004791373 0.001311500 0.003639548 0.005839305 0.005342290 0.000748473 -0.002922854 -0.005551203 0.002220776 -0.001447569 0.005809769 0.000708278 -0.003848474 0.001124418 0.004237412 0.004758964 -0.000429408 -0.005889623 0.000075125 0.082070968 0.017241889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.089223256511 -955.089234620623 -0.000011364112 -955.089234164992 0.000000455632 -955.089234678963 -0.000000513971 -955.089234689086 -0.000000010124 -955.089234692492 -0.000000003406 -955.089234692722 -0.000000000230 -955.089234692741 -0.000000000019 -955.089234692751 -0.000000000010 -955.089234693 9 9.511034229345e+02 -4.171496537380e+03 1.303145810235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -76.481283 -18.795625 -18.786947 -18.783082 -18.741039 -10.020549 -9.955924 -9.950852 -9.942983 -9.934704 -9.934329 -9.893613 -9.889546 -6.452971 -4.669955 -4.669361 -4.667451 -0.990832 -0.952410 -0.917781 -0.871789 -0.812780 -0.696050 -0.683895 -0.647838 -0.582700 -0.564524 -0.560277 -0.534961 -0.497085 -0.476727 -0.460615 -0.439417 -0.426634 -0.418767 -0.408527 -0.385056 -0.383268 -0.369579 -0.362117 -0.353586 -0.346341 -0.342668 -0.339691 -0.327329 -0.320980 -0.303518 -0.299546 -0.289369 -0.281352 -0.272253 -0.247485 -0.237353 -0.236152 -0.213812 -0.109893 -0.040521 0.024061 0.033027 0.043067 0.072665 0.079436 0.084548 0.090426 0.093050 0.096049 0.098435 0.115263 0.123442 0.130483 0.139798 0.162643 0.167285 0.168864 0.175526 0.183076 0.185594 0.192036 0.192489 0.195631 0.204814 0.211087 0.228615 0.255391 0.257898 0.265687 0.269198 0.270947 0.275157 0.278632 0.283282 0.285972 0.291104 0.293695 0.316974 0.326245 0.342991 0.348612 0.369928 0.379084 0.382502 0.403317 0.416835 0.421156 0.445471 0.453055 0.484798 0.500547 0.514318 0.551097 0.570783 0.591506 0.650524 0.678661 0.711293 0.746521 0.747368 0.786313 0.786950 0.812409 0.823805 0.838842 0.855364 0.883764 0.891370 0.911075 0.924745 0.939708 0.952487 0.978809 0.985275 1.013200 1.052518 1.059957 1.070720 1.078696 1.084646 1.090421 1.096415 1.104844 1.109807 1.148437 1.168942 1.232808 1.252294 1.253734 1.266085 1.508213 1.562725 1.649110 1.709408 4.666453 4.739069 4.764779 6.273005 22.377129 22.476595 22.498065 22.502960 22.584242 22.610476 22.615168 22.626781 41.445896 41.482364 41.506238 41.538005 166.644935 106.132498 29.116705 29.118197 29.118014 29.119132 15.955275 15.960689 15.960239 15.955472 15.957609 15.957207 15.956716 15.956614 15.605622 14.672287 14.669232 14.674124 2.651620 2.515496 2.654697 2.812352 1.507422 1.601018 1.559424 1.708000 1.801551 1.338766 1.529625 1.673897 1.324524 1.370958 1.645657 1.413301 1.271917 1.258741 1.512139 1.617808 1.781941 1.545533 1.493394 1.509373 1.121856 1.225088 1.623448 1.253192 1.251068 1.793964 1.482856 2.081433 1.552402 2.102817 2.205264 2.203214 2.267386 2.402939 2.058669 3.267706 2.479096 2.325152 2.284292 1.326073 1.828739 1.262607 1.266545 1.510358 1.298448 1.201827 1.246052 1.408096 1.486836 1.449698 1.206650 1.113954 1.095437 1.016582 1.136109 1.258411 1.283023 1.268677 1.264688 1.022028 1.216895 1.377746 1.587972 1.442224 0.830791 1.259099 1.459002 1.474979 1.436614 1.412447 1.297126 1.715968 1.336287 1.798075 1.503811 1.654440 1.804384 2.495325 2.239297 2.296082 2.550765 2.401289 2.393007 2.411144 2.285027 2.469745 2.362147 2.680711 2.445949 2.119200 2.451440 2.558432 2.428347 2.553449 2.545188 2.651728 2.715882 2.631752 2.701274 2.633870 2.829401 2.882279 2.914195 2.975643 2.964420 2.920334 3.007081 2.905080 2.932557 2.848787 2.781339 2.865042 2.666262 2.539461 2.586888 2.749953 2.711938 2.761417 2.701951 2.742980 2.527829 2.682286 2.831387 2.757798 2.756215 2.730135 4.916371 4.962520 5.120647 5.267846 11.474884 11.460111 11.516251 25.480477 57.418229 57.404815 57.405810 57.407158 57.378662 57.382186 57.382289 57.381594 105.851455 105.847926 105.846928 105.843915 431.466158 9.511034229345D+02 PT3066.300S 2017-06-29T04:59:12.000+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 P 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 1.348456 -0.494104 -0.524287 -0.086133 -0.589862 -0.178775 -0.478644 -0.517031 -0.250242 -0.245012 -0.219039 -0.666688 -0.668740 0.292868 0.260150 0.257222 0.244805 0.262567 0.222807 0.229605 0.242206 0.211568 0.213984 0.231703 0.228336 0.211912 0.224360 0.236008 0.00000 -10.02055 -9.95592 -9.95085 -9.94298 -9.93470 -9.93433 -9.89361 -9.88955 -6.45297 -4.66995 -4.66936 -4.66745 -0.99083 -0.95241 -0.91778 -0.87179 -0.81278 -0.69605 -0.68389 -0.64784 -0.58270 -0.56452 -0.56028 -0.53496 -0.49708 -0.47673 -0.46061 -0.43942 -0.42663 -0.41877 -0.40853 -0.38506 -0.38327 -0.36958 -0.36212 -0.35359 -0.34634 -0.34267 -0.33969 -0.32733 -0.32098 -0.30352 -0.29955 -0.28937 -0.28135 -0.27225 -0.24749 -0.23735 -0.23615 -0.21381 -0.10989 -0.04052 0.02406 0.03303 0.04307 0.07267 0.07944 0.08455 0.09043 0.09305 0.09605 0.09844 0.11526 0.12344 0.13048 0.13980 0.16264 0.16729 0.16886 0.17553 0.18308 0.18559 0.19204 0.19249 0.19563 0.20481 0.21109 0.22861 0.25539 0.25790 0.26569 0.26920 0.27095 0.27516 0.27863 0.28328 0.28597 0.29110 0.29369 0.31697 0.32624 0.34299 0.34861 0.36993 0.37908 0.38250 0.40332 0.41684 0.42116 0.44547 0.45305 0.48480 0.50055 0.51432 0.55110 0.57078 0.59151 0.65052 0.67866 0.71129 0.74652 0.74737 0.78631 0.78695 0.81241 0.82381 0.83884 0.85536 0.88376 0.89137 0.91107 0.92474 0.93971 0.95249 0.97881 0.98528 1.01320 1.05252 1.05996 1.07072 1.07870 1.08465 1.09042 1.09641 1.10484 1.10981 1.14844 1.16894 1.23281 1.25229 1.25373 1.26608 1.50821 1.56272 1.64911 1.70941 4.66645 4.73907 4.76478 6.27300 22.37713 22.47659 22.49807 22.50296 22.58424 22.61048 22.61517 22.62678 41.44590 41.48236 41.50624 41.53801 166.64493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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-0.000001073 191.05696099999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000096632 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.05696099999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11893.inp" -scrdir="/scratch/" chk=000096632-Freq.chk nprocshared=4 mem=3GB #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 000096632 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 31 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 30.9737634 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 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000164 0.000045 0.101428 0.032668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.1581141900 168 384 168 55 55 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 28 28 28 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 0 191.05696099999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740454 0.000000 1.747878 2.776201 0.000000 2.797398 3.317415 3.281443 0.000000 1.594644 2.764176 2.830056 4.124184 0.000000 2.873925 4.104310 3.887753 2.436040 3.229311 0.000000 4.249319 5.150203 5.327723 3.027955 4.612928 1.562226 0.000000 4.256237 5.508908 4.887762 3.037263 4.674044 1.561272 1.509053 0.000000 1.951213 2.968594 2.840751 1.252598 3.006047 1.472943 2.590776 2.591400 0.000000 2.816774 1.498838 3.177600 3.332440 4.146566 4.907611 5.799003 6.093458 3.531872 0.000000 2.783195 3.636591 1.495671 4.774108 3.231899 5.087646 6.606255 6.097199 4.232043 4.121474 0.000000 4.069988 2.414323 4.511135 4.741272 5.127860 6.227217 7.011742 7.479920 4.934173 1.525826 5.176956 0.000000 4.057654 4.936464 2.418326 5.449357 4.624551 5.952956 7.431603 6.669752 5.110031 5.112327 1.525783 6.202199 0.000000 2.840195 4.214844 3.979381 3.349387 2.624579 1.092827 2.289272 2.292487 2.182730 5.279752 4.933566 6.520821 5.915701 0.000000 4.882738 5.760073 6.116653 4.051976 4.933161 2.262001 1.092795 2.256208 3.474807 6.564045 7.296576 7.677272 8.207658 2.551216 0.000000 4.500914 5.086255 5.559984 2.730842 5.135799 2.259872 1.093533 2.238082 2.725346 5.499408 6.947345 6.639684 7.760128 3.149705 1.853384 0.000000 4.511261 5.680383 4.835338 2.747696 5.226981 2.258495 2.238356 1.093623 2.725859 6.008437 6.117829 7.445782 6.497699 3.153325 3.156172 2.527222 0.000000 4.894322 6.303474 5.453289 4.064393 5.032076 2.261783 2.256021 1.092849 3.476490 7.006482 6.495774 8.400212 7.000327 2.557401 2.581613 3.155457 1.853290 0.000000 3.132711 2.127911 3.591981 2.661178 4.572577 4.563773 5.220932 5.586324 3.180859 1.105482 4.788525 2.196124 5.664711 5.137785 6.047342 4.758228 5.408210 6.582988 0.000000 2.961364 2.134060 2.668318 3.543000 4.361009 5.215480 6.256101 6.291640 3.784135 1.106171 3.483833 2.196711 4.252940 5.586493 7.100444 6.029943 6.090965 7.154965 1.797692 0.000000 2.895824 4.003212 2.130093 5.189402 2.770943 4.972344 6.531101 6.017776 4.406759 4.805954 1.106410 5.832403 2.197317 4.590113 7.088395 7.026078 6.210493 6.264504 5.460728 4.349201 0.000000 3.106864 3.426106 2.128133 5.251731 3.548373 5.761703 7.238214 6.905213 4.783573 3.818258 1.107078 4.595911 2.192086 5.603925 7.908110 7.489177 6.941985 7.382524 4.679903 3.180372 1.798684 0.000000 4.943288 3.392379 5.151387 5.192594 6.128101 6.969813 7.671862 8.100303 5.606967 2.167876 5.831211 1.106218 6.662742 7.376055 8.405650 7.190396 7.937899 9.068122 2.542636 2.551928 6.608055 5.243964 0.000000 4.260683 2.667389 4.584466 5.475924 5.098227 6.737537 7.673647 8.073394 5.489950 2.177051 4.931556 1.103235 5.996918 6.879612 8.292914 7.422367 8.100866 8.919699 3.110093 2.538595 5.541319 4.161514 1.795014 0.000000 4.370754 2.650980 5.168474 4.950846 5.265868 6.240194 6.852160 7.532514 5.087838 2.174587 5.914862 1.103150 7.060199 6.511097 7.406161 6.431167 7.598827 8.462212 2.541832 3.108822 6.437698 5.383413 1.793173 1.789067 0.000000 4.915999 5.720327 3.394169 6.528397 5.253445 6.903806 8.415135 7.646029 6.127475 5.945073 2.167612 6.886701 1.105998 6.756561 9.138378 8.792430 7.523992 7.899267 6.601355 5.078050 2.552261 2.534957 7.347921 6.529564 7.764000 0.000000 4.384116 4.994991 2.658090 5.367283 5.249237 6.308745 7.699640 6.971347 5.279417 4.839764 2.176960 5.887033 1.103339 6.441894 8.565731 7.883729 6.652165 7.423596 5.340523 3.845534 3.111094 2.541796 6.176170 5.749696 6.834713 1.793031 0.000000 4.252096 5.417404 2.674630 5.331553 4.768642 5.622059 7.065335 6.122012 4.964656 5.662168 2.175446 6.901877 1.103123 5.604230 7.840300 7.471738 5.914985 6.340647 6.051607 4.865641 2.536201 3.106739 7.375728 6.816717 7.700215 1.793535 1.789784 0.000000 C8H15O4P 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 0 191.05696099999994 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,9.1,10.1,13.4/rA:28P4OOO1O1CCCC3CCCCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6s7;s1s4s6;s2;s3;s10;s11;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7548069 0.4660668 0.3581517 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= 6328 NPrTT= 31193 LenC2= 5815 LenP2D= 18410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.68D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.576405447469 -954.672452541406 -0.096047093937 -954.671089944350 0.001362597055 -953.194203321664 1.476886622687 -953.194299394110 -0.000096072446 -950.734534674805 2.459764719304 -952.979450004749 -2.244915329944 -952.723142188013 0.256307816736 -955.019475065835 -2.296332877822 -954.954772135673 0.064702930163 -954.932329658506 0.022442477167 -955.085603765592 -0.153274107085 -955.088890705184 -0.003286939592 -955.089180336616 -0.000289631432 -955.089222956184 -0.000042619568 -955.089226103401 -0.000003147217 -955.089226195025 -0.000000091624 -955.089226216818 -0.000000021793 -955.089226218210 -0.000000001392 -955.089226218274 -0.000000000064 -955.089226218302 -0.000000000028 -955.089226218 21 9.511034347555e+02 -4.171496639941e+03 1.303145864778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.90D+02 6.75D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 1.00D+02 1.91D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 3.79D-01 1.13D-01. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 9.15D-05 9.16D-04. 46 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 6.98D-09 7.49D-06. 6 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 5.06D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 1.36D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 390 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.933 -2.524 124.672 1.868 -5.302 107.332 224.568 -8.215 198.741 6.501 -27.482 235.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116S 2017-06-29T05:03:58.000+02:00 -76.48128 -18.79561 -18.78696 -18.78308 -18.74104 -10.02054 -9.95593 -9.95085 -9.94299 -9.93470 -9.93433 -9.89362 -9.88954 -6.45297 -4.66995 -4.66936 -4.66745 -0.99083 -0.95241 -0.91778 -0.87179 -0.81278 -0.69605 -0.68390 -0.64784 -0.58270 -0.56452 -0.56028 -0.53496 -0.49708 -0.47672 -0.46062 -0.43941 -0.42664 -0.41877 -0.40852 -0.38505 -0.38327 -0.36958 -0.36212 -0.35359 -0.34634 -0.34267 -0.33969 -0.32733 -0.32098 -0.30352 -0.29955 -0.28937 -0.28135 -0.27225 -0.24749 -0.23735 -0.23615 -0.21381 -0.10989 -0.04052 0.02406 0.03302 0.04307 0.07267 0.07943 0.08454 0.09042 0.09305 0.09604 0.09842 0.11526 0.12344 0.13048 0.13980 0.16264 0.16728 0.16887 0.17552 0.18307 0.18560 0.19203 0.19249 0.19563 0.20482 0.21109 0.22860 0.25539 0.25790 0.26568 0.26917 0.27094 0.27515 0.27863 0.28328 0.28596 0.29110 0.29369 0.31697 0.32623 0.34300 0.34861 0.36992 0.37907 0.38250 0.40333 0.41685 0.42115 0.44546 0.45305 0.48478 0.50054 0.51435 0.55111 0.57078 0.59153 0.65054 0.67866 0.71130 0.74653 0.74737 0.78632 0.78695 0.81242 0.82378 0.83885 0.85536 0.88377 0.89137 0.91108 0.92474 0.93971 0.95249 0.97882 0.98527 1.01321 1.05251 1.05996 1.07072 1.07869 1.08465 1.09043 1.09640 1.10485 1.10981 1.14843 1.16895 1.23280 1.25229 1.25372 1.26609 1.50819 1.56273 1.64911 1.70940 4.66646 4.73911 4.76479 6.27301 22.37713 22.47659 22.49806 22.50296 22.58425 22.61047 22.61516 22.62678 41.44589 41.48237 41.50624 41.53800 166.64494 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 P 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 1.236159 -0.501585 -0.527007 -0.163189 -0.621796 -0.284686 -0.456027 -0.454255 -0.087367 -0.221350 -0.215773 -0.658159 -0.653632 0.311153 0.258517 0.265717 0.265856 0.257741 0.236027 0.222797 0.239489 0.213616 0.206488 0.228892 0.233340 0.208929 0.229265 0.230841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O C C C C C C C C 1.236159 -0.501585 -0.527007 -0.163189 -0.621796 0.026467 0.068207 0.069341 -0.087367 0.237474 0.237331 0.010560 0.015403 0.00000 3.17030736e-01 -2.73356645e-01 -8.39910596e-01 1.55933430e+02 -2.52363489e+00 1.24671909e+02 1.86781198e+00 -5.30160836e+00 1.07331701e+02 -13.2588 0.0008 0.0022 0.0028 8.7236 13.2162 15.6293 21.6680 35.3512 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 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 12.4632 20.2946 34.9188 53.2347 58.2332 66.6127 85.9176 115.0892 142.1953 173.1441 209.2599 235.9229 236.1812 239.8145 241.8330 274.7973 287.3955 298.0649 373.9055 423.7563 491.2168 614.9262 625.4242 682.5817 702.3265 762.7392 800.0051 804.7960 805.1898 831.3694 867.9499 869.2823 882.1221 992.9865 1012.5530 1019.8264 1032.9415 1058.3287 1084.4830 1099.9682 1102.0984 1104.0187 1105.2309 1131.7252 1132.5581 1183.2365 1197.8904 1250.0768 1252.3060 1354.8674 1356.8109 1376.2567 1393.3124 1395.3922 1433.0012 1453.9697 1456.6360 1457.9222 1477.4398 1479.1194 1489.8673 1492.7870 1626.1691 2987.3421 2991.7387 2994.3722 2998.9412 3050.0089 3060.5890 3089.1550 3090.2259 3105.9708 3107.8637 3108.8483 3112.2989 3163.3729 3212.9280 3231.5492 2.5263 2.9097 2.2905 2.4856 2.6997 3.9795 4.6540 5.2169 5.5161 5.5461 3.9646 2.0542 2.2196 2.7531 1.2498 3.0380 5.8821 4.9562 4.8419 7.1546 10.6116 6.0120 6.4281 6.5931 2.5875 5.5130 1.2852 1.0907 1.0912 3.2274 4.2740 3.8687 1.1917 3.0297 2.6864 2.8703 7.7408 1.1876 1.2110 1.5716 2.1050 1.3072 2.0260 1.4289 1.4293 1.3926 2.0392 1.1454 1.1455 1.2550 1.2437 1.7900 1.2447 1.2472 1.0870 1.2995 1.0403 1.0405 1.0517 1.0477 1.0811 1.0845 9.3914 1.0539 1.0368 1.0391 1.0560 1.1077 1.1079 1.0978 1.0981 1.0500 1.1020 1.1023 1.0616 1.0925 1.1188 1.1164 0.0002 0.0007 0.0016 0.0042 0.0054 0.0104 0.0202 0.0407 0.0657 0.0980 0.1023 0.0674 0.0729 0.0933 0.0431 0.1352 0.2862 0.2594 0.3988 0.7570 1.5086 1.3394 1.4814 1.8099 0.7520 1.8897 0.4846 0.4162 0.4168 1.3143 1.8970 1.7224 0.5464 1.7601 1.6228 1.7589 4.8662 0.7837 0.8392 1.1203 1.5064 0.9388 1.4581 1.0783 1.0802 1.1488 1.7240 1.0546 1.0584 1.3573 1.3490 1.9976 1.4237 1.4307 1.3151 1.6186 1.3005 1.3030 1.3526 1.3505 1.4139 1.4239 14.6322 5.5416 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