Gaussian 09 GINC-KIMIK2111 CBGUSER 000010050 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8506.inp" -scrdir="/scratch/" chk=000010050.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010050 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 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 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.2211 1.5537 1.5543 1.5411 1.5423 1.5461 1.5322 1.5096 1.5499 1.5487 1.0928 1.545 1.0963 1.0952 1.0951 1.0951 1.5158 1.0924 1.092 1.0962 1.0933 1.096 1.0923 1.096 1.0962 1.0945 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 92.46 114.9631 114.6611 113.8035 114.3481 106.5145 103.8759 99.944 117.8948 103.2264 115.0805 114.6771 102.9875 104.2205 115.4586 107.2018 113.0399 112.9652 102.8702 112.3033 112.3184 110.8177 110.7957 107.7437 103.2281 111.3481 112.4861 110.6945 111.7262 107.4037 98.4626 112.8083 112.443 111.163 110.522 110.8715 126.0971 124.9097 108.9832 110.7073 114.1691 110.4196 106.183 107.673 107.3877 114.2589 110.7569 110.263 106.6066 106.9481 107.7088 111.4065 111.3702 110.8791 108.1406 107.7803 107.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 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-58.2136 120.6904 65.3484 -115.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4782 LenP2D= 17308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00221 0.00246 0.00395 0.00716 0.01645 0.02262 0.02766 0.03017 0.03584 0.03818 0.04122 0.04641 0.04782 0.05081 0.05160 0.05173 0.05295 0.05411 0.05512 0.05570 0.05629 0.05726 0.05787 0.06137 0.06697 0.06890 0.07061 0.07634 0.07994 0.08677 0.09227 0.09524 0.10925 0.11937 0.14067 0.15900 0.15968 0.15980 0.16000 0.16002 0.16028 0.16052 0.16123 0.16338 0.18869 0.22264 0.23946 0.24863 0.25422 0.26320 0.26508 0.27462 0.28494 0.28989 0.29733 0.30652 0.31696 0.34050 0.34105 0.34117 0.34138 0.34149 0.34179 0.34207 0.34237 0.34276 0.34329 0.34384 0.34442 0.34662 0.34765 0.34877 0.35897 0.90738 RFO step: Lambda=-2.99184595D-07. 1 2 3 0.00186276 0.00000420 0.00000000 0.00000403 0.00000011 0.00000011 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 A51 A52 A53 A54 A55 A56 A57 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.36964 2.99540 2.98296 2.92808 2.92082 2.98989 2.91695 2.88199 2.94628 2.93605 2.08393 2.96632 2.08728 2.08786 2.08585 2.08733 2.91992 2.08793 2.08841 2.09003 2.08597 2.09076 2.08359 2.08988 2.09166 2.08921 2.08813 2.08793 1.63782 1.97519 1.98978 1.99315 1.98558 1.87826 1.77591 1.75798 2.08611 1.78843 2.00615 2.00605 1.79197 1.79202 2.00475 1.86071 1.99669 1.99430 1.82336 1.94328 1.90226 1.96953 1.95693 1.86880 1.79350 1.94587 1.94518 1.94703 1.96160 1.87205 1.77853 1.98827 1.97869 1.93496 1.91513 1.86782 2.21316 2.20690 1.86292 1.92477 1.98279 1.92652 1.86958 1.87381 1.88220 1.98190 1.92805 1.91988 1.87794 1.87802 1.87413 1.94090 1.94518 1.92699 1.89216 1.89050 1.86559 0.91983 -0.91800 -3.13287 2.98628 1.14845 -1.06641 -1.14258 -2.98041 1.08792 -0.97145 0.95787 3.13332 -3.02307 -1.09375 1.08170 1.09441 3.02373 -1.08400 1.24483 -0.85415 -2.97071 3.09132 0.99233 -1.12422 -0.96972 -3.06870 1.09793 0.89205 -1.21950 2.99774 -0.95861 -3.07015 1.14709 3.09803 0.98649 -1.07946 -0.56127 -2.69224 1.53330 1.25259 -0.87838 -2.93602 -2.84217 1.31005 -0.74759 -2.57940 0.58301 1.87598 -1.24480 -0.31252 2.84989 -1.14036 0.97315 3.04375 0.97914 3.09265 -1.11993 3.04934 -1.12034 0.95027 0.65138 -1.43613 2.75577 -1.22597 2.96970 0.87841 2.83507 0.74757 -1.34373 -0.62570 -2.71052 1.43089 1.25161 -0.83320 -2.97498 -2.80802 1.39035 -0.75143 -0.05007 2.03664 -2.14312 2.06357 -2.13291 -0.02948 -2.10757 -0.02087 2.08257 -3.09992 0.02095 -0.97785 2.14302 1.08161 -2.08070 0.00002 -0.00004 -0.00004 0.00004 0.00001 -0.00016 0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00022 -0.00014 0.00006 0.00005 -0.00003 0.00000 0.00041 0.00005 0.00004 -0.00012 0.00004 0.00007 0.00008 0.00015 0.00009 0.00007 0.00025 0.00009 0.00014 0.00006 0.00011 0.00012 0.00009 0.00006 0.00011 0.00014 0.00007 0.00008 0.00004 -0.00008 -0.00019 -0.00005 -0.00004 0.00027 0.00003 -0.00008 0.00001 -0.00004 0.00013 -0.00007 0.00001 0.00016 -0.00012 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0.00034 -0.00013 -0.00018 -0.00004 0.00006 0.00001 0.00016 0.00002 -0.00003 0.00012 0.00000 -0.00025 0.00023 -0.00002 0.00010 -0.00014 -0.00018 -0.00002 -0.00024 0.00009 0.00011 -0.00078 0.00045 0.00008 0.00007 0.00014 -0.00004 0.00019 -0.00003 -0.00006 -0.00007 -0.00011 -0.00008 -0.00009 -0.00003 -0.00007 -0.00004 -0.00010 -0.00010 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00009 0.00019 0.00026 -0.00020 -0.00025 0.00008 0.00049 -0.00014 -0.00008 -0.00006 0.00041 -0.00059 0.00005 -0.00023 -0.00016 0.00042 0.00003 -0.00009 -0.00012 0.00046 0.00032 -0.00010 -0.00041 -0.00012 -0.00002 0.00034 -0.00002 -0.00008 -0.00025 0.00003 -0.00007 0.00011 -0.00005 0.00000 -0.00020 0.00019 -0.00010 0.00019 -0.00009 0.00008 -0.00004 0.00006 -0.00010 -0.00003 0.00002 -0.00001 0.00002 0.00005 0.00005 -0.00007 -0.00006 0.00006 -0.00007 -0.00005 0.00000 -0.00009 0.00016 -0.00022 -0.00025 0.00071 -0.00044 -0.00047 0.00049 0.00003 0.00001 0.00097 0.00027 0.00066 0.00029 0.00016 0.00056 0.00019 0.00043 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-0.00055 -0.00076 0.00008 -0.00010 -0.00031 -0.00048 -0.00018 -0.00022 0.00015 0.00045 0.00041 -0.00042 -0.00012 -0.00016 0.00047 0.00035 0.00079 0.00067 0.00076 0.00064 2.36968 2.99523 2.98279 2.92822 2.92090 2.98911 2.91782 2.88212 2.94638 2.93607 2.08393 2.96657 2.08733 2.08795 2.08587 2.08729 2.92009 2.08793 2.08852 2.09002 2.08604 2.09077 2.08357 2.08988 2.09169 2.08926 2.08813 2.08793 1.63777 1.97530 1.98985 1.99290 1.98530 1.87861 1.77644 1.75777 2.08603 1.78834 2.00669 2.00539 1.79203 1.79196 2.00447 1.86113 1.99699 1.99391 1.82330 1.94389 1.90240 1.96938 1.95654 1.86867 1.79339 1.94630 1.94511 1.94672 1.96137 1.87231 1.77842 1.98855 1.97859 1.93505 1.91491 1.86788 2.21306 2.20716 1.86276 1.92476 1.98254 1.92668 1.86958 1.87379 1.88234 1.98169 1.92812 1.91986 1.87808 1.87810 1.87410 1.94106 1.94488 1.92677 1.89221 1.89055 1.86587 0.91952 -0.91828 -3.13204 2.98570 1.14789 -1.06586 -1.14254 -2.98035 1.08908 -0.97121 0.95856 3.13331 -3.02285 -1.09308 1.08168 1.09460 3.02437 -1.08406 1.24799 -0.85080 -2.96748 3.09433 0.99554 -1.12114 -0.96699 -3.06579 1.10072 0.89513 -1.21649 3.00076 -0.95532 -3.06694 1.15031 3.10158 0.98996 -1.07597 -0.56076 -2.69184 1.53340 1.25299 -0.87809 -2.93603 -2.84234 1.30977 -0.74817 -2.57958 0.58294 1.87532 -1.24534 -0.31339 2.84914 -1.14648 0.96700 3.03762 0.97423 3.08770 -1.12486 3.04421 -1.12550 0.94512 0.65162 -1.43567 2.75563 -1.22582 2.97007 0.87819 2.83519 0.74789 -1.34399 -0.62625 -2.71124 1.42995 1.25124 -0.83375 -2.97574 -2.80794 1.39025 -0.75174 -0.05055 2.03646 -2.14333 2.06372 -2.13246 -0.02907 -2.10799 -0.02099 2.08241 -3.09945 0.02130 -0.97706 2.14369 1.08238 -2.08006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000024 0.009869 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.217440e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.254 1.5851 1.5785 1.5495 1.5456 1.5822 1.5436 1.5251 1.5591 1.5537 1.1028 1.5697 1.1045 1.1048 1.1038 1.1046 1.5452 1.1049 1.1051 1.106 1.1038 1.1064 1.1026 1.1059 1.1069 1.1056 1.105 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A54 A55 A56 A57 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 93.8404 113.1703 114.006 114.1992 113.7656 107.6166 101.7523 100.7249 119.5254 102.4697 114.944 114.9382 102.6722 102.6754 114.8638 106.6109 114.4019 114.2648 104.4709 111.3416 108.9914 112.8457 112.1237 107.0744 102.7599 111.49 111.4503 111.5564 112.3916 107.2606 101.9024 113.9192 113.3709 110.865 109.7291 107.0184 126.8047 126.4462 106.7373 110.2813 113.6057 110.3813 107.1193 107.3614 107.8422 113.5544 110.4694 110.0008 107.5983 107.6028 107.3795 111.2052 111.4508 110.4084 108.413 108.3177 106.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 7 1 7 1 7 25 26 27 25 26 27 25 26 27 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 1 3 1 3 1 52.7023 -52.5976 -179.4999 171.1013 65.8014 -61.1009 -65.4648 -170.7647 62.333 -55.6602 54.8821 179.5263 -173.2094 -62.6672 61.977 62.7049 173.2471 -62.1087 71.3234 -48.9394 -170.2091 177.1193 56.8565 -64.4132 -55.561 -175.8238 62.9065 51.1104 -69.8722 171.7579 -54.9242 -175.9068 65.7233 177.5042 56.5216 -61.8483 -32.1586 -154.2537 87.8517 71.768 -50.3272 -168.2217 -162.8442 75.0606 -42.8339 -147.7886 33.4041 107.4855 -71.3218 -17.9061 163.2866 -65.3379 55.7574 174.3943 56.1005 177.1958 -64.1672 174.7141 -64.1905 54.4464 37.3213 -82.2841 157.8937 -70.2431 170.1515 50.3293 162.4378 42.8324 -76.9898 -35.8501 -155.3011 81.9838 71.7121 -47.7389 -170.454 -160.8876 79.6613 -43.0538 -2.8687 116.6907 -122.7915 118.2339 -122.2067 -1.6888 -120.755 -1.1957 119.3222 -177.6125 1.2003 -56.0266 122.7863 61.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495225 0.000000 2.458294 1.553691 0.000000 3.518258 1.554317 2.244362 0.000000 3.288762 2.440609 1.546105 2.425977 0.000000 3.908346 2.429205 2.416965 1.549937 1.545028 0.000000 2.430499 2.448871 2.481186 1.548684 2.958446 2.494089 0.000000 1.221094 2.362989 1.532185 2.321006 2.412892 2.822549 1.515819 0.000000 3.797755 1.541139 2.609626 2.593182 3.871088 3.856412 2.957918 2.925810 0.000000 4.912041 1.542332 2.606236 2.602188 2.998361 2.974253 3.878724 3.805058 2.470877 0.000000 2.936921 2.624376 1.509570 3.707305 2.578358 3.808885 3.833569 2.560804 3.212164 3.248787 0.000000 4.471589 2.251718 3.288701 1.092755 3.402412 2.218593 2.216559 3.315091 2.950692 2.935817 4.699430 0.000000 3.108701 3.389387 2.208806 3.171910 1.096292 2.189270 3.268323 2.575044 4.703454 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3.064222 1.105560 5.163271 3.400389 2.548914 4.473578 5.036732 5.421693 5.285844 3.375183 4.202711 4.664333 3.151050 2.641123 4.138706 0.000000 3.129194 2.951201 2.186195 4.218225 3.578345 4.653606 4.153187 2.901693 2.960416 3.633961 1.104988 5.117682 4.012652 3.785483 5.261395 5.466144 5.040867 4.470843 2.517717 3.051359 4.030024 4.159777 3.260295 4.550677 1.793043 0.000000 2.805694 3.614114 2.172979 4.462150 2.912024 4.349232 4.271328 2.811694 4.218425 4.300621 1.104885 5.527108 2.901368 3.082501 5.033950 4.957213 4.851504 4.908412 4.078355 4.242154 5.299558 4.407305 4.151592 5.363515 1.791884 1.775162 0.000000 1.4193569 1.1487804 1.0655365 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4777 LenP2D= 17234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.944913005440 -465.055669808875 -0.110756803435 -465.190716207561 -0.135046398686 -464.698005564368 0.492710643193 -465.189898048905 -0.491892484537 -465.246064116765 -0.056166067860 -465.246203312479 -0.000139195714 -465.246254170817 -0.000050858338 -465.246255295134 -0.000001124316 -465.245780249155 0.000475045979 -465.245781202552 -0.000000953397 -465.245781194913 0.000000007638 -465.245781217804 -0.000000022890 -465.245781222395 -0.000000004592 -465.245781223006 -0.000000000610 -465.245781223023 -0.000000000018 -465.245781223019 0.000000000004 -465.245781223 17 4.634285367498e+02 -2.456016339023e+03 8.403389982429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25168185e+00 -4.01029091e-01 4.56002885e-02 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048217607 0.019366647 0.002121525 0.010620434 -0.001237711 -0.002853652 -0.002394326 0.016412773 0.001930882 0.007808852 -0.018983652 -0.007431346 -0.000938391 -0.006725305 0.003410196 0.005262199 -0.006359759 -0.001159929 0.018103640 0.000968973 0.008447134 0.018026394 -0.005857617 0.000628401 -0.003046196 0.001028494 0.001469170 -0.002912155 -0.002123781 0.000953255 -0.003733082 0.003217238 0.001251695 0.005734221 -0.002617724 -0.004205770 -0.004916553 0.002696874 0.003773529 0.001830882 0.005876471 0.003768736 0.005381005 -0.002792098 0.000502045 -0.002199873 -0.005941960 -0.001418957 -0.004999804 -0.005372782 -0.002479670 -0.003385288 -0.001150725 -0.007199368 0.002387094 0.005539232 0.001453688 -0.007161118 -0.000864323 -0.002633835 0.004744055 -0.002308438 -0.003767438 -0.000412705 -0.004497132 0.006422756 0.000556778 0.006460607 -0.000368663 0.004415190 -0.001514973 -0.004946590 0.006038748 0.001635366 0.003731966 -0.001468970 0.004497203 -0.004549197 -0.005123423 0.000648102 0.003149435 0.048217607 0.008091194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.253935877703 -465.253988655907 -0.000052778205 -465.253987039048 0.000001616859 -465.253669698149 0.000317340899 -465.253670280312 -0.000000582163 -465.253670038975 0.000000241337 -465.253670542172 -0.000000503196 -465.253670566405 -0.000000024233 -465.253670566709 -0.000000000304 -465.253670566764 -0.000000000055 -465.253670566772 -0.000000000008 -465.253670567 11 4.627843178149e+02 -2.438812553023e+03 8.321503468352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.751380 -9.979607 -9.919107 -9.914357 -9.908400 -9.902315 -9.900633 -9.898188 -9.886957 -9.886430 -9.881492 -0.946309 -0.805108 -0.694244 -0.688878 -0.665849 -0.613695 -0.599516 -0.575154 -0.523677 -0.481808 -0.445128 -0.432549 -0.430037 -0.410983 -0.390536 -0.370645 -0.358775 -0.356487 -0.347506 -0.346470 -0.337177 -0.333428 -0.325705 -0.310616 -0.302833 -0.298197 -0.291046 -0.281386 -0.270584 -0.257192 -0.189237 -0.057646 0.064155 0.079960 0.089186 0.093697 0.103632 0.111441 0.122420 0.124157 0.129470 0.135829 0.141274 0.148366 0.152208 0.160800 0.163922 0.173256 0.179328 0.189820 0.195092 0.200858 0.205405 0.214737 0.225126 0.242481 0.247046 0.250868 0.257106 0.273544 0.278079 0.297853 0.300011 0.312030 0.315664 0.345651 0.352627 0.366042 0.371153 0.393661 0.404531 0.406537 0.413832 0.430982 0.441387 0.444455 0.465433 0.475782 0.489245 0.496485 0.518050 0.542282 0.549874 0.555181 0.582880 0.603769 0.611226 0.648842 0.709720 0.741647 0.791157 0.837016 0.866107 0.872857 0.894898 0.917096 0.942503 0.961539 0.988266 1.015009 1.050818 1.064171 1.075656 1.097807 1.128823 1.132656 1.149862 1.166446 1.168776 1.189264 1.209635 1.226275 1.237494 1.252916 1.281620 1.319928 1.341515 1.420843 1.479811 1.722099 22.421530 22.555768 22.605878 22.612840 22.629232 22.655976 22.672414 22.681116 22.684851 22.711775 41.560469 29.116710 15.955345 15.959957 15.957130 15.958339 15.957654 15.955224 15.957865 15.956030 15.956123 15.956041 2.649599 1.316410 1.364349 1.391789 1.439313 1.393652 1.433963 1.351239 1.451298 1.292956 1.349831 1.031662 1.012931 1.297158 1.246502 1.086048 1.182117 1.342096 1.173833 1.305471 1.119786 1.265122 1.183973 1.589112 1.231133 1.343827 1.415844 1.343791 1.495206 1.386109 2.219619 2.028990 1.025049 1.097707 1.112086 1.156638 1.159778 1.322261 1.151445 1.106559 1.231093 1.296438 1.080627 1.068964 1.167763 1.031372 1.130985 1.076554 1.182516 1.269373 1.344571 1.211934 1.392869 1.215463 1.274029 1.170459 1.497090 1.502218 1.395713 1.342532 1.500818 1.762505 1.700496 1.553808 1.551172 1.758284 1.843343 2.199383 1.872845 2.778607 1.950031 1.936280 2.017772 2.353245 2.243015 1.871925 2.312497 2.162824 2.070214 1.930689 2.013659 2.792803 2.282662 1.693014 1.932365 1.758615 1.890164 1.930603 1.969484 2.193622 2.540127 2.547575 2.525058 2.834665 2.883384 3.061048 2.950500 3.147945 3.017592 3.032749 2.989041 2.809347 2.728701 2.811249 2.696004 2.648081 2.927211 2.704940 2.728315 2.630550 2.865293 2.792741 2.830506 2.977022 2.793629 2.747634 2.965570 2.941994 2.953722 5.123345 57.417582 57.405855 57.400475 57.413660 57.403117 57.399191 57.392692 57.390344 57.374914 57.392465 105.842431 4.627843178149D+02 PT1000S 2017-04-17T04:33:36.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.155074 0.349192 0.261130 -0.223971 -0.568993 -0.501457 -0.567424 0.028662 -0.784079 -0.793355 -0.822209 0.259269 0.242174 0.255835 0.241748 0.219661 0.242651 0.273475 0.222728 0.239018 0.221012 0.238532 0.219280 0.220821 0.214847 0.229577 0.236948 0.00000 -9.90232 -9.90063 -9.89819 -9.88696 -9.88643 -9.88149 -0.94631 -0.80511 -0.69424 -0.68888 -0.66585 -0.61370 -0.59952 -0.57515 -0.52368 -0.48181 -0.44513 -0.43255 -0.43004 -0.41098 -0.39054 -0.37065 -0.35878 -0.35649 -0.34751 -0.34647 -0.33718 -0.33343 -0.32571 -0.31062 -0.30283 -0.29820 -0.29105 -0.28139 -0.27058 -0.25719 -0.18924 -0.05765 0.06415 0.07996 0.08919 0.09370 0.10363 0.11144 0.12242 0.12416 0.12947 0.13583 0.14127 0.14837 0.15221 0.16080 0.16392 0.17326 0.17933 0.18982 0.19509 0.20086 0.20540 0.21474 0.22513 0.24248 0.24705 0.25087 0.25711 0.27354 0.27808 0.29785 0.30001 0.31203 0.31566 0.34565 0.35263 0.36604 0.37115 0.39366 0.40453 0.40654 0.41383 0.43098 0.44139 0.44446 0.46543 0.47578 0.48925 0.49649 0.51805 0.54228 0.54987 0.55518 0.58288 0.60377 0.61123 0.64884 0.70972 0.74165 0.79116 0.83702 0.86611 0.87286 0.89490 0.91710 0.94250 0.96154 0.98827 1.01501 1.05082 1.06417 1.07566 1.09781 1.12882 1.13266 1.14986 1.16645 1.16878 1.18926 1.20963 1.22628 1.23749 1.25292 1.28162 1.31993 1.34151 1.42084 1.47981 1.72210 22.42153 22.55577 22.60588 22.61284 22.62923 22.65598 22.67241 22.68112 22.68485 22.71177 41.56047 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 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 -18.75138 -9.97961 -9.91911 -9.91436 -9.90840 -9.90232 -9.90063 -9.89819 -9.88696 -9.88643 -9.88149 -0.94631 -0.80511 -0.69424 -0.68888 -0.66585 -0.61370 -0.59952 -0.57515 -0.52368 -0.48181 -0.44513 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85913 0.97851 0.85215 1.08199 1.17209 1.11536 0.22853 0.38171 0.38169 1.17443 0.81398 0.72032 0.50789 0.85089 0.84585 0.85035 -0.05542 -0.00932 -0.03225 1.17438 0.81385 0.72001 0.54605 0.85670 0.87030 0.84799 -0.04206 -0.00596 -0.02042 1.17438 0.81406 0.72232 0.59936 0.86373 0.86175 0.87209 0.11573 0.07259 0.10571 1.17433 0.81416 0.72015 0.65180 0.91699 0.84672 0.87754 0.26477 0.11340 0.15802 1.17431 0.81420 0.72233 0.63166 0.91570 0.88518 0.84787 0.23546 0.16253 0.09291 1.17427 0.81412 0.72431 0.64278 0.87168 0.89531 0.91147 0.10391 0.19796 0.22567 1.17473 0.81368 0.79220 0.37528 0.86482 0.80804 0.74790 0.06086 0.13788 0.16666 1.17424 0.81425 0.72144 0.72435 0.92340 0.90564 0.88202 0.24661 0.20474 0.17082 1.17424 0.81424 0.72197 0.72650 0.87459 0.92076 0.91611 0.16187 0.23808 0.22956 1.17420 0.81429 0.72129 0.73094 0.92947 0.87749 0.91928 0.23032 0.16710 0.24386 0.51836 0.23368 0.51481 0.24608 0.51440 0.24286 0.51692 0.24793 0.51561 0.26991 0.50850 0.25337 0.50851 0.22856 0.51008 0.27301 0.51378 0.25026 0.51019 0.27445 0.51476 0.25142 0.51057 0.27207 0.50976 0.27395 0.51054 0.27976 0.51014 0.26432 0.50712 0.25410 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.183689 0.333274 0.239172 -0.201715 -0.537875 -0.482170 -0.561491 0.057944 -0.767491 -0.777911 -0.808259 0.247959 0.239106 0.242744 0.235154 0.214480 0.238124 0.262934 0.216912 0.235959 0.215363 0.233815 0.217358 0.216290 0.209697 0.225533 0.238783 0.00000 1.30624892e+00 -4.25757945e-01 6.44520174e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3202 -1.0822 0.1638 3.4959 -77.9649 -66.3683 -65.5688 3.0394 -1.1070 0.4804 -7.9976 3.5991 4.3986 3.0394 -1.1070 0.4804 17.3591 -7.0037 -2.7810 -6.5214 -10.8909 3.3618 -5.9780 -3.1318 -0.8000 -0.0899 -903.7841 -643.4597 -549.2971 10.9296 -15.6944 8.9336 -3.1816 6.4318 5.6833 -239.6004 -216.7627 -204.4233 2.7190 1.6488 -2.1545 0 -465.2536706 4.571E-9 7.147E-5 -5.9460277,2.6758118,3.270216,2.2597373,-0.8230433,0.3571836 C01 [X(C10H16O1)] 1.3062489 -0.4257579 0.064452 @ -0.000022514 -0.000008270 0.000026651 -0.000036957 0.000048738 -0.000034814 0.000265222 -0.000168762 0.000246125 -0.000087297 -0.000005577 0.000094502 -0.000126954 0.000190863 -0.000150584 0.000152225 -0.000026223 0.000010536 0.000116016 -0.000053298 0.000088507 -0.000128748 -0.000068565 -0.000100146 -0.000016578 -0.000035023 -0.000096047 0.000016156 -0.000012720 0.000048906 -0.000063407 0.000103365 -0.000059193 -0.000009780 0.000029590 -0.000006555 0.000037243 -0.000007451 0.000057428 0.000045496 0.000029915 0.000016408 0.000013807 0.000055754 0.000075040 0.000011177 0.000046839 0.000041072 -0.000020520 -0.000029737 0.000008648 -0.000034374 -0.000038322 -0.000011192 -0.000019374 -0.000032744 -0.000034846 -0.000033762 -0.000041143 0.000007016 -0.000026881 -0.000020207 -0.000021474 -0.000011163 0.000013153 -0.000037555 -0.000008882 0.000019012 -0.000042823 -0.000005206 0.000032920 -0.000029745 -0.000011356 0.000025714 -0.000022158 -0.000000971 -0.000038458 -0.000050721 0.000007382 -0.000009361 -0.000022989 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000010050 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30033.inp" -scrdir="/scratch/" chk=000010050-Freq.chk nprocshared=8 mem=31GB #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 000010050 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 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 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 (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| 0.000243 0.000065 0.012639 0.003341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.6241747655 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575844 0.000000 2.504849 1.585098 0.000000 3.634283 1.578517 2.310720 0.000000 3.358216 2.457125 1.582182 2.444554 0.000000 4.037133 2.449959 2.491687 1.559102 1.569707 0.000000 2.502400 2.445806 2.478686 1.553689 2.922627 2.495938 0.000000 1.253962 2.409531 1.543585 2.406597 2.437339 2.910996 1.545154 0.000000 3.849608 1.549475 2.616518 2.626360 3.888964 3.887457 2.975524 2.952729 0.000000 4.984211 1.545634 2.625830 2.616710 3.001464 2.968229 3.875674 3.844059 2.497895 0.000000 2.984803 2.687206 1.525086 3.792995 2.620006 3.884678 3.866114 2.587219 3.262519 3.287658 0.000000 4.587411 2.274125 3.358947 1.102768 3.443844 2.251115 2.244609 3.402549 2.972868 2.963197 4.788206 0.000000 3.167080 3.415428 2.235016 3.209664 1.104540 2.242830 3.246855 2.592449 4.726234 4.097351 3.023243 4.223878 0.000000 4.271493 2.916591 2.204932 3.221972 1.104848 2.234044 3.956622 3.409036 4.371380 2.901329 2.750739 4.103275 1.776883 0.000000 5.084898 2.887357 3.230100 2.215855 2.226095 1.103784 3.475816 3.927899 4.349828 2.824534 4.472742 2.530296 2.997249 2.391445 0.000000 4.235570 3.419861 3.282831 2.215947 2.237190 1.104568 2.667193 3.279873 4.742242 4.062521 4.679226 2.729532 2.419503 2.984283 1.778181 0.000000 2.849787 3.425108 3.253219 2.242038 3.266566 2.685558 1.104883 2.196447 4.076643 4.746555 4.634957 2.773559 3.298855 4.349293 3.693254 2.381750 0.000000 2.864591 2.904045 3.217276 2.235510 3.950070 3.491901 1.105137 2.182136 2.852058 4.363861 4.444568 2.555128 4.309179 4.940620 4.374231 3.675735 1.776751 0.000000 4.286761 2.193660 2.960982 3.576139 4.346893 4.638089 3.931961 3.559416 1.105995 2.698304 3.070771 3.989200 5.182836 4.631574 5.023776 5.573977 5.033259 3.849640 0.000000 3.246237 2.233644 2.837154 2.909573 4.210008 4.249375 2.653965 2.594324 1.103847 3.494785 3.479396 3.318123 4.850699 4.884424 4.919875 4.925634 3.717469 2.247781 1.777764 0.000000 4.793987 2.195229 3.567015 2.919719 4.633968 4.303572 3.476245 3.846365 1.106383 2.761602 4.316585 2.842023 5.537676 5.082260 4.597370 5.127821 4.515665 3.178813 1.782577 1.786323 0.000000 5.318833 2.228618 2.864152 2.882244 2.644243 2.627359 4.226522 4.177335 3.494700 1.102586 3.542634 3.283106 3.717405 2.255537 2.202185 3.693285 4.915783 4.920150 3.726253 4.402261 3.797047 0.000000 5.298823 2.192617 2.963082 3.569839 3.589667 3.917633 4.631846 4.304707 2.707897 1.105914 3.088636 3.985984 4.623435 3.313765 3.816430 5.020095 5.573406 5.045008 2.435543 3.727470 3.078034 1.782154 0.000000 5.762924 2.187331 3.572071 2.913536 3.905436 3.482531 4.289461 4.580309 2.746007 1.106858 4.331137 2.835144 5.003897 3.863896 3.163497 4.500292 5.145149 4.609531 3.046762 3.790139 2.545731 1.782967 1.783102 0.000000 4.058515 3.016861 2.183548 4.244889 2.861940 4.138916 4.652170 3.539666 3.724755 3.064222 1.105560 5.163271 3.400389 2.548915 4.473578 5.036733 5.421693 5.285844 3.375183 4.202710 4.664332 3.151050 2.641124 4.138707 0.000000 3.129194 2.951202 2.186195 4.218226 3.578344 4.653607 4.153187 2.901693 2.960417 3.633962 1.104988 5.117683 4.012652 3.785483 5.261394 5.466144 5.040867 4.470844 2.517718 3.051360 4.030024 4.159777 3.260296 4.550678 1.793042 0.000000 2.805694 3.614113 2.172979 4.462150 2.912023 4.349232 4.271327 2.811693 4.218424 4.300621 1.104885 5.527108 2.901368 3.082501 5.033949 4.957213 4.851504 4.908412 4.078355 4.242153 5.299558 4.407305 4.151592 5.363515 1.791884 1.775161 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4193567 1.1487803 1.0655362 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= 4851 NPrTT= 24150 LenC2= 4777 LenP2D= 17234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.964434956429 -465.068871030524 -0.104436074095 -465.176495756593 -0.107624726069 -464.441280468613 0.735215287981 -465.167113731191 -0.725833262579 -465.253942110425 -0.086828379234 -465.253929451731 0.000012658694 -465.254016968211 -0.000087516480 -465.254019914804 -0.000002946593 -465.253699649600 0.000320265204 -465.253700421771 -0.000000772171 -465.253700296488 0.000000125284 -465.253700448006 -0.000000151519 -465.253700451309 -0.000000003303 -465.253700451644 -0.000000000335 -465.253700451655 -0.000000000011 -465.253700451647 0.000000000008 -465.253700452 17 4.627841442579e+02 -2.438812288340e+03 8.321502688647e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.17D+02 3.24D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.92D+01 1.48D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 4.64D-02 1.63D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.91D-05 3.93D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 8.89D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.92D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.180 1.433 101.134 -0.430 1.183 97.460 187.122 9.252 161.997 -2.362 2.692 158.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.900S 2017-04-17T04:35:32.000+02:00 -18.75138 -9.97961 -9.91911 -9.91436 -9.90840 -9.90232 -9.90064 -9.89819 -9.88696 -9.88643 -9.88149 -0.94631 -0.80511 -0.69425 -0.68888 -0.66585 -0.61370 -0.59952 -0.57515 -0.52368 -0.48181 -0.44513 -0.43255 -0.43004 -0.41098 -0.39054 -0.37065 -0.35878 -0.35649 -0.34751 -0.34647 -0.33718 -0.33343 -0.32570 -0.31062 -0.30283 -0.29820 -0.29105 -0.28139 -0.27058 -0.25719 -0.18924 -0.05765 0.06415 0.07996 0.08918 0.09369 0.10363 0.11144 0.12242 0.12415 0.12947 0.13583 0.14127 0.14836 0.15221 0.16080 0.16392 0.17326 0.17933 0.18982 0.19509 0.20086 0.20540 0.21473 0.22512 0.24248 0.24704 0.25087 0.25710 0.27354 0.27808 0.29785 0.30001 0.31203 0.31566 0.34565 0.35263 0.36604 0.37115 0.39366 0.40453 0.40653 0.41383 0.43098 0.44138 0.44445 0.46543 0.47577 0.48924 0.49648 0.51804 0.54228 0.54986 0.55517 0.58287 0.60375 0.61122 0.64883 0.70971 0.74164 0.79113 0.83701 0.86610 0.87285 0.89489 0.91709 0.94250 0.96154 0.98826 1.01500 1.05082 1.06417 1.07565 1.09781 1.12882 1.13265 1.14986 1.16644 1.16877 1.18926 1.20963 1.22628 1.23750 1.25291 1.28162 1.31993 1.34151 1.42084 1.47981 1.72210 22.42153 22.55577 22.60588 22.61284 22.62923 22.65597 22.67241 22.68111 22.68485 22.71177 41.56047 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.183694 0.333036 0.239312 -0.201644 -0.537992 -0.482190 -0.561589 0.057983 -0.767465 -0.777860 -0.808279 0.247962 0.239133 0.242775 0.235178 0.214486 0.238145 0.262958 0.216917 0.235966 0.215367 0.233826 0.217358 0.216290 0.209700 0.225538 0.238785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.183694 0.333036 0.239312 0.046318 -0.056084 -0.032526 -0.060487 0.057983 -0.099215 -0.110386 -0.134257 0.00000 1.31404826e+00 3.98029429e-01 -8.12609768e-02 1.06179969e+02 1.43256946e+00 1.01133912e+02 -4.29973406e-01 1.18315199e+00 9.74597110e+01 -14.5081 -0.0006 -0.0004 0.0005 17.5599 21.0343 101.7192 137.5090 146.9014 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 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 101.6337 137.4535 146.8604 198.3019 207.4074 230.0769 253.6161 287.2075 287.6221 368.3452 382.3811 402.8617 464.0713 505.5603 541.8060 556.7161 594.9272 633.1642 694.3926 743.2750 825.8978 840.5371 857.4307 905.5979 922.6933 938.5681 944.2523 955.7102 990.1918 1012.1744 1025.6964 1038.0678 1076.9408 1089.5217 1121.3280 1149.5701 1167.1306 1191.2141 1197.9861 1220.1767 1236.6424 1239.5990 1265.5262 1291.3090 1299.0528 1316.5697 1380.8979 1388.5224 1401.3394 1432.0183 1459.2212 1462.6558 1467.8012 1475.1726 1478.1730 1489.6783 1492.2121 1506.6134 1661.1033 2975.8715 2979.0865 2981.9389 3002.8117 3009.4578 3017.0655 3054.0829 3057.8176 3058.9135 3064.0731 3065.3771 3074.0959 3077.0113 3078.9027 3080.0360 3091.7720 3.8891 1.0975 1.1030 1.8876 1.2844 2.5424 2.4470 2.9350 1.9665 2.4585 2.3833 2.1683 3.3158 2.9144 4.0875 3.6315 2.9268 3.8993 3.0743 2.1642 1.4314 2.7389 2.2680 2.4852 1.6841 2.0565 1.3892 1.9957 1.4322 1.4793 2.0742 2.2977 1.3451 1.4651 1.9595 2.3727 1.7431 1.8770 1.7653 1.7815 1.4927 2.2631 2.1507 1.7079 1.5725 2.6534 1.2037 1.2425 1.1938 1.0828 1.0551 1.0487 1.0556 1.0538 1.0600 1.0616 1.0708 1.0741 11.7245 1.0367 1.0369 1.0365 1.0591 1.0612 1.0626 1.1017 1.0969 1.0950 1.1000 1.0992 1.0998 1.0982 1.1026 1.0989 1.0963 0.0237 0.0122 0.0140 0.0437 0.0326 0.0793 0.0927 0.1426 0.0958 0.1965 0.2053 0.2073 0.4207 0.4389 0.7070 0.6631 0.6103 0.9210 0.8734 0.7044 0.5753 1.1401 0.9824 1.2008 0.8448 1.0674 0.7298 1.0740 0.8274 0.8929 1.2857 1.4588 0.9192 1.0247 1.4516 1.8474 1.3990 1.5693 1.4927 1.5627 1.3450 2.0488 2.0295 1.6779 1.5635 2.7099 1.3523 1.4114 1.3813 1.3082 1.3237 1.3218 1.3399 1.3511 1.3646 1.3881 1.4048 1.4365 19.0606 5.4094 5.4219 5.4301 5.6264 5.6629 5.6988 6.0545 6.0428 6.0365 6.0845 6.0856 6.1233 6.1259 6.1584 6.1423 6.1746 3.7899 0.2213 0.0517 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