Gaussian 09 GINC-KIMIK2067 CBGUSER 000254072 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10946.inp" -scrdir="/scratch/" chk=000254072.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254072 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 7 35 8 36 7 9 8 10 10 9 23 24 13 14 15 16 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 33 34 1.39 1.3965 1.3904 1.3963 1.3689 0.9927 1.3688 0.9927 1.4169 1.3965 1.4164 1.3967 1.4007 1.4011 1.089 1.089 1.3975 1.4057 1.3975 1.4058 1.3993 1.0862 1.3932 1.0877 1.3993 1.0862 1.3931 1.0877 1.3972 1.0901 1.4025 1.0902 1.3972 1.09 1.4025 1.0902 1.0874 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 5 6 7 8 1 1 7 2 2 8 3 3 5 4 4 6 5 5 8 6 6 7 1 1 13 2 2 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 35 36 7 9 9 8 10 10 5 10 10 6 9 9 8 23 23 7 24 24 13 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 18 33 33 20 34 34 118.696 118.6455 111.3091 111.3197 116.6094 122.2941 120.8401 116.7442 122.1505 120.8462 116.461 123.4131 120.1258 116.4944 123.3798 120.1258 119.0236 119.7117 121.2637 119.025 119.6776 121.2966 124.7876 112.4611 122.7074 124.8226 112.4396 122.6995 117.8979 121.3596 120.7331 118.0156 119.9156 122.0669 117.9002 121.3643 120.7265 118.0179 119.9109 122.0693 120.6826 119.3703 119.9468 120.542 119.6307 119.8271 120.6867 119.3673 119.9457 120.5459 119.6301 119.8239 120.1534 120.0485 119.7976 120.1487 120.0523 119.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 12 12 6 6 35 35 36 36 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 1 1 14 14 1 1 13 13 2 2 16 16 2 2 15 15 11 11 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 11 11 6 6 12 12 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 9 13 14 8 10 15 16 5 10 6 9 3 10 3 10 8 23 8 23 4 9 4 9 7 24 7 24 6 24 6 24 5 23 5 23 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 18 33 18 33 17 33 17 33 20 34 20 34 19 34 19 34 129.6019 -56.1751 -17.8255 164.5366 128.2483 -57.5568 -16.7749 165.4321 176.2814 -3.635 176.26 -3.6564 -6.5455 173.3737 179.1418 -0.9389 -174.0058 5.6489 -0.0224 179.6323 -6.6041 173.3152 179.1204 -0.9604 -173.9621 5.7051 -0.0012 179.666 -179.1496 1.1889 0.937 -178.7246 -179.1285 1.2224 0.958 -178.6911 -177.5238 1.3662 -0.1181 178.7719 177.6608 -1.8437 -0.0338 -179.5382 -177.6849 1.2325 -0.1092 178.8082 177.8123 -1.7005 -0.0346 -179.5475 0.0041 179.7906 -178.8932 0.8933 0.3015 -179.8044 179.7946 -0.3113 -0.0021 179.793 -178.9267 0.8684 0.2913 -179.8079 179.793 -0.3062 0.2598 -179.9889 -179.5256 0.2258 -0.4174 179.8306 179.6886 -0.0634 0.2553 -179.9898 -179.5387 0.2163 -0.4045 179.8399 179.6949 -0.0607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10724 LenP2D= 34169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.53D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.01773 0.01782 0.01900 0.01919 0.01968 0.01998 0.02009 0.02020 0.02026 0.02038 0.02055 0.02062 0.02080 0.02087 0.02091 0.02097 0.02098 0.02101 0.02104 0.02106 0.02106 0.02107 0.02107 0.02111 0.02113 0.02117 0.02118 0.02137 0.02138 0.02155 0.02391 0.02537 0.14646 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16031 0.16082 0.16325 0.21993 0.22000 0.22001 0.22178 0.22828 0.23532 0.23772 0.23955 0.24369 0.24877 0.24970 0.24984 0.25000 0.25396 0.25875 0.29949 0.33736 0.34792 0.34800 0.34807 0.34858 0.34940 0.34973 0.35080 0.35120 0.35132 0.35250 0.35517 0.35682 0.40327 0.41105 0.41534 0.41808 0.41947 0.42110 0.42651 0.44172 0.45133 0.45304 0.45428 0.45665 0.45790 0.45960 0.46103 0.46479 0.46668 0.46933 0.47030 0.47618 0.48987 0.49011 0.49668 0.50582 0.51195 0.53665 RFO step: Lambda=-1.41864028D-07. 1 2 0.00106468 0.00000081 0.00000059 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A58 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 2.66723 2.68033 2.66769 2.68042 2.65115 1.86975 2.65110 1.86975 2.68112 2.66640 2.68078 2.66629 2.67030 2.67048 2.07208 2.07208 2.67270 2.67045 2.67266 2.67054 2.67142 2.06779 2.66603 2.06730 2.67151 2.06776 2.66593 2.06731 2.67167 2.07086 2.67549 2.07036 2.67157 2.07088 2.67557 2.07037 2.06920 2.06920 2.10080 2.09996 1.92800 1.92819 2.06205 2.12012 2.09665 2.06377 2.11840 2.09665 2.05348 2.15417 2.07553 2.05353 2.15398 2.07566 2.11075 2.06928 2.10315 2.11092 2.06877 2.10349 2.15671 2.01167 2.11380 2.15716 2.01137 2.11376 2.07482 2.10447 2.10380 2.08137 2.07613 2.12566 2.07482 2.10452 2.10375 2.08138 2.07614 2.12565 2.10810 2.08007 2.09499 2.10348 2.08388 2.09583 2.10816 2.08002 2.09498 2.10355 2.08383 2.09581 2.08476 2.09897 2.09944 2.08468 2.09902 2.09947 2.24175 -1.00006 -0.35694 2.83239 2.21609 -1.02570 -0.34052 2.84646 3.10829 -0.02936 3.10795 -0.02995 -0.09486 3.04298 -3.13762 0.00021 -3.05549 0.08313 -0.01608 3.12254 -0.09527 3.04280 -3.13796 0.00011 -3.05551 0.08340 -0.01598 3.12294 -3.12985 0.01448 0.01573 -3.12313 -3.12950 0.01512 0.01583 -3.12273 -3.09779 0.02882 -0.00662 3.11998 3.10037 -0.03482 0.00523 -3.12996 -3.10019 0.02673 -0.00656 3.12037 3.10274 -0.03263 0.00531 -3.13006 0.00150 3.13521 -3.12511 0.00860 0.00134 -3.14083 3.13634 -0.00583 0.00138 3.13536 -3.12555 0.00843 0.00115 -3.14094 3.13634 -0.00575 0.00490 3.14107 -3.12874 0.00742 -0.00634 3.14068 3.13583 -0.00033 0.00492 3.14117 -3.12900 0.00725 -0.00620 3.14074 3.13589 -0.00036 -0.00001 0.00000 -0.00004 -0.00006 -0.00009 -0.00003 -0.00009 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00010 -0.00005 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 0.00002 -0.00013 -0.00010 -0.00013 -0.00010 0.00004 0.00009 0.00004 0.00007 0.00006 0.00006 -0.00001 -0.00001 0.00006 0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00005 0.00003 0.00004 0.00003 0.00004 0.00013 0.00002 0.00004 0.00004 0.00013 0.00002 0.00003 0.00003 0.00005 -0.00010 0.00000 0.00000 -0.00010 0.00005 0.00004 -0.00006 0.00001 0.00005 -0.00011 0.00012 -0.00001 -0.00011 0.00012 -0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00004 -0.00002 0.00007 -0.00012 0.00003 0.00009 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00009 0.00005 0.00004 -0.00007 0.00008 -0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00008 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00008 0.00003 0.00005 -0.00008 0.00003 0.00008 -0.00012 -0.00030 -0.00036 0.00023 0.00016 0.00006 -0.00010 0.00081 0.00091 0.00079 0.00091 -0.00020 -0.00029 -0.00001 -0.00010 0.00019 0.00020 -0.00002 0.00000 -0.00011 -0.00023 -0.00004 -0.00015 0.00011 0.00014 0.00003 0.00006 -0.00001 -0.00004 0.00010 0.00007 0.00002 0.00001 0.00014 0.00013 0.00002 -0.00004 0.00008 0.00002 0.00005 -0.00003 -0.00001 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0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00004 0.00003 0.00004 0.00005 -0.00004 0.00003 0.00001 0.00002 0.00007 0.00001 0.00001 0.00001 0.00008 0.00001 0.00003 0.00003 0.00022 -0.00007 0.00018 0.00018 -0.00021 0.00010 0.00009 -0.00012 0.00001 0.00011 -0.00001 0.00011 -0.00011 0.00001 0.00011 -0.00012 0.00001 0.00010 -0.00012 0.00001 0.00008 -0.00009 0.00002 -0.00007 0.00004 -0.00012 0.00004 0.00009 0.00001 -0.00003 0.00002 -0.00003 -0.00004 0.00008 -0.00001 -0.00005 0.00006 -0.00006 -0.00003 0.00009 -0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00006 0.00006 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00063 0.00043 -0.00060 -0.00038 0.00078 0.00082 0.00026 0.00020 0.00250 0.00281 0.00246 0.00281 0.00022 -0.00008 0.00041 0.00011 -0.00012 -0.00010 -0.00033 -0.00032 0.00038 0.00005 0.00036 0.00003 -0.00026 -0.00021 -0.00024 -0.00019 -0.00015 -0.00020 0.00017 0.00012 -0.00009 -0.00011 0.00026 0.00024 0.00013 0.00003 -0.00011 -0.00021 -0.00010 -0.00016 0.00012 0.00006 -0.00007 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00001 -0.00001 0.00011 0.00009 -0.00004 -0.00005 0.00003 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00006 0.00000 0.00007 0.00001 0.00008 -0.00005 0.00009 -0.00004 -0.00006 0.00006 -0.00004 0.00008 -0.00002 -0.00006 -0.00001 -0.00005 -0.00003 0.00001 0.00003 0.00007 2.66723 2.68039 2.66768 2.68042 2.65089 1.86967 2.65084 1.86966 2.68118 2.66639 2.68084 2.66626 2.67033 2.67052 2.07210 2.07211 2.67269 2.67044 2.67262 2.67054 2.67146 2.06782 2.66599 2.06733 2.67155 2.06782 2.66589 2.06734 2.67168 2.07088 2.67556 2.07037 2.67158 2.07089 2.67565 2.07038 2.06923 2.06923 2.10102 2.09989 1.92818 1.92837 2.06184 2.12021 2.09674 2.06366 2.11841 2.09676 2.05348 2.15428 2.07542 2.05354 2.15409 2.07554 2.11076 2.06938 2.10304 2.11092 2.06886 2.10341 2.15673 2.01160 2.11385 2.15703 2.01140 2.11384 2.07483 2.10444 2.10381 2.08134 2.07609 2.12574 2.07481 2.10447 2.10381 2.08132 2.07612 2.12574 2.10805 2.08013 2.09499 2.10349 2.08390 2.09579 2.10811 2.08008 2.09498 2.10355 2.08386 2.09577 2.08479 2.09896 2.09943 2.08471 2.09901 2.09945 2.24238 -0.99963 -0.35754 2.83201 2.21687 -1.02488 -0.34026 2.84667 3.11079 -0.02654 3.11041 -0.02714 -0.09464 3.04290 -3.13721 0.00032 -3.05560 0.08303 -0.01641 3.12223 -0.09489 3.04285 -3.13760 0.00013 -3.05578 0.08319 -0.01622 3.12274 -3.12999 0.01428 0.01590 -3.12301 -3.12959 0.01502 0.01609 -3.12249 -3.09766 0.02885 -0.00673 3.11977 3.10027 -0.03498 0.00535 -3.12990 -3.10027 0.02670 -0.00657 3.12040 3.10276 -0.03263 0.00527 -3.13011 0.00150 3.13520 -3.12501 0.00869 0.00130 -3.14088 3.13636 -0.00582 0.00142 3.13539 -3.12555 0.00842 0.00121 -3.14094 3.13642 -0.00573 0.00498 3.14102 -3.12865 0.00739 -0.00640 3.14075 3.13579 -0.00025 0.00490 3.14110 -3.12901 0.00719 -0.00623 3.14075 3.13592 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.006341 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.367410e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 7 35 8 36 7 9 8 10 10 9 23 24 13 14 15 16 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 33 34 1.4114 1.4184 1.4117 1.4184 1.4029 0.9894 1.4029 0.9894 1.4188 1.411 1.4186 1.4109 1.4131 1.4132 1.0965 1.0965 1.4143 1.4131 1.4143 1.4132 1.4137 1.0942 1.4108 1.094 1.4137 1.0942 1.4107 1.094 1.4138 1.0959 1.4158 1.0956 1.4137 1.0959 1.4159 1.0956 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 5 6 7 8 1 1 7 2 2 8 3 3 5 4 4 6 5 5 8 6 6 7 1 1 13 2 2 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 35 36 7 9 9 8 10 10 5 10 10 6 9 9 8 23 23 7 24 24 13 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 18 33 33 20 34 34 120.3667 120.3188 110.4663 110.4774 118.1467 121.4737 120.1292 118.2455 121.3753 120.129 117.6559 123.4246 118.9191 117.6588 123.4142 118.9267 120.937 118.5611 120.5017 120.9465 118.5319 120.5214 123.5704 115.2601 121.112 123.596 115.2428 121.1093 118.8786 120.5771 120.5386 119.2539 118.9535 121.7916 118.8783 120.5802 120.5361 119.2542 118.9543 121.7905 120.7851 119.179 120.0344 120.5206 119.3974 120.082 120.7889 119.1764 120.0332 120.5244 119.3947 120.0809 119.4481 120.2619 120.2892 119.4432 120.2652 120.2909 -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 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 11 11 5 5 12 12 6 6 35 35 36 36 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 1 1 14 14 1 1 13 13 2 2 16 16 2 2 15 15 11 11 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 11 11 6 6 12 12 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 7 9 13 14 8 10 15 16 5 10 6 9 3 10 3 10 8 23 8 23 4 9 4 9 7 24 7 24 6 24 6 24 5 23 5 23 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 18 33 18 33 17 33 17 33 20 34 20 34 19 34 19 128.443 -57.2995 -20.4512 162.284 126.9723 -58.7683 -19.5104 163.0904 178.0922 -1.6821 178.0723 -1.716 -5.4351 174.3497 -179.7726 0.0121 -175.0665 4.7633 -0.9212 178.9085 -5.4585 174.3397 -179.7919 0.0062 -175.068 4.7786 -0.9154 178.9312 -179.3271 0.8294 0.9014 -178.9421 -179.307 0.8666 0.9072 -178.9192 -177.4903 1.651 -0.3796 178.7617 177.6378 -1.9951 0.2996 -179.3334 -177.6281 1.5316 -0.3757 178.7839 177.7742 -1.8694 0.3044 -179.3393 0.0858 179.6343 -179.0558 0.4926 0.0767 -179.9562 179.6988 -0.3341 0.079 179.6431 -179.081 0.4831 0.0661 -179.9623 179.6992 -0.3292 0.2808 179.9699 -179.2638 0.4253 -0.3631 179.9479 179.67 -0.019 0.2819 179.9756 -179.2785 0.4152 -0.3554 179.951 179.6732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554765 0.000000 2.653272 4.873624 0.000000 4.874515 2.656628 5.536398 0.000000 1.390028 4.174109 2.368569 3.688788 0.000000 4.173639 1.390420 3.689106 2.368498 2.789579 0.000000 2.388317 3.699277 1.368939 4.168876 1.416887 2.410642 0.000000 3.700124 2.389997 4.168975 1.368807 2.410731 1.416436 2.802592 0.000000 2.440581 3.679138 3.660704 2.438632 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13223 0.85941 0.93986 0.90399 0.99709 1.19443 1.27711 0.16123 0.39066 0.40984 1.13223 0.85941 0.93977 0.90429 0.99682 1.19311 1.27872 0.16101 0.39022 0.41107 1.13227 0.85946 0.94874 0.88906 1.16956 1.31851 0.98209 0.36668 0.51750 0.20557 1.13227 0.85946 0.94871 0.88903 1.16941 1.31881 0.98205 0.36662 0.51769 0.20537 1.17430 0.81397 0.76455 0.31512 0.76940 0.87052 0.93970 -0.07529 0.20912 -0.01000 1.17430 0.81397 0.76433 0.31582 0.76954 0.87084 0.93944 -0.07479 0.20808 -0.01052 1.17432 0.81393 0.76683 0.31645 0.93850 0.84768 0.78951 0.01182 0.20243 0.00237 1.17432 0.81393 0.76690 0.31640 0.93852 0.84730 0.78974 0.01167 0.20188 0.00226 1.17422 0.81407 0.73931 0.53372 0.91758 0.83269 0.92486 0.09964 0.28322 0.17653 1.17422 0.81407 0.73944 0.53370 0.91766 0.83190 0.92520 0.09920 0.28266 0.17755 1.17445 0.81400 0.78007 0.29102 0.86176 0.85969 0.82402 -0.11489 0.00431 0.15233 1.17445 0.81400 0.78021 0.29031 0.86177 0.85857 0.82492 -0.11502 0.00556 0.15188 1.17428 0.81412 0.74981 0.49842 0.95282 0.88046 0.82383 0.16211 0.07707 0.22984 1.17432 0.81409 0.75097 0.53711 0.90646 0.92181 0.81401 0.05290 0.19550 0.22948 1.17428 0.81412 0.74983 0.49797 0.95279 0.88026 0.82420 0.16141 0.07747 0.22960 1.17432 0.81409 0.75094 0.53683 0.90640 0.92137 0.81461 0.05283 0.19531 0.22972 1.17440 0.81412 0.75624 0.51626 0.92010 0.90968 0.78701 -0.04925 0.15893 0.22913 1.17440 0.81414 0.75799 0.50402 0.94360 0.89212 0.78180 0.13248 -0.00097 0.19437 1.17440 0.81412 0.75623 0.51639 0.92022 0.90898 0.78757 -0.04899 0.15921 0.22903 1.17440 0.81414 0.75798 0.50398 0.94362 0.89156 0.78233 0.13233 -0.00043 0.19403 1.17436 0.81418 0.75293 0.51594 0.92831 0.89841 0.80274 0.07563 0.08045 0.21624 1.17436 0.81418 0.75290 0.51577 0.92833 0.89807 0.80317 0.07566 0.08173 0.21517 0.51238 0.21416 0.51236 0.21446 0.51587 0.21445 0.51397 0.22097 0.51588 0.21488 0.51400 0.22110 0.51861 0.25191 0.51867 0.24944 0.51863 0.25204 0.51869 0.24952 0.51929 0.24905 0.51932 0.24913 0.48218 0.15676 0.48216 0.15674 -0.0341 -1.2413 0.0081 1.2418 -117.3996 -123.5628 -118.3826 0.0442 -14.0296 -0.1264 2.3821 -3.7811 1.3991 0.0442 -14.0296 -0.1264 -0.6518 9.6382 0.2550 -0.0482 -1.4728 1.0357 0.2984 24.8450 -0.1580 15.4314 -9099.3395 -1003.5969 -778.2763 -2.9486 67.6572 -0.9009 2.6510 41.9783 0.7770 -1801.0437 -2074.9360 -328.8516 1.0385 -35.1489 0.4206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638667 0.000000 2.738329 4.939594 0.000000 4.940528 2.740480 5.653916 0.000000 1.411436 4.233400 2.414321 3.760957 0.000000 4.233119 1.411683 3.761011 2.414182 2.824952 0.000000 2.427841 3.752804 1.402929 4.251556 1.418786 2.457234 0.000000 3.753400 2.429152 4.251582 1.402901 2.457254 1.418608 2.849763 0.000000 2.462244 3.716411 3.712805 2.479647 1.410996 2.439014 2.452261 1.413159 0.000000 3.715331 2.461225 2.479705 3.712615 2.438988 1.410939 1.413059 2.452054 2.810407 0.000000 1.418372 6.546516 3.848408 5.452382 2.455203 5.151064 3.576840 4.454119 3.092527 4.794626 0.000000 6.545677 1.418418 5.461341 3.834380 5.150393 2.454869 4.459393 3.568794 4.788613 3.100581 7.375857 0.000000 2.496126 6.479422 4.408521 5.276593 2.945110 5.162604 3.975491 4.426432 3.258679 4.974655 1.414331 7.135834 0.000000 2.391523 7.845838 4.826033 6.621878 3.682566 6.449245 4.770245 5.698298 4.292998 6.057966 1.413142 8.737914 2.462267 0.000000 6.472728 2.496448 5.287870 4.385629 5.156532 2.942070 4.431000 3.959993 4.960354 3.268260 7.132498 1.414311 6.694846 8.534969 0.000000 7.848942 2.391375 6.634400 4.813533 6.452048 3.684123 5.706641 4.764984 6.055114 4.302721 8.739804 1.413191 8.538413 10.083034 2.462260 0.000000 3.762210 7.750578 5.716780 6.339909 4.349133 6.482829 5.377184 5.665694 4.538194 6.357696 2.435154 8.348996 1.413656 2.827402 7.813537 9.751982 0.000000 3.694314 8.915411 6.040889 7.488947 4.874784 7.539558 5.983423 6.699207 5.324464 7.229604 2.436362 9.743070 2.833452 1.410802 9.425971 11.118637 2.443659 0.000000 7.744037 3.762498 6.356542 5.689702 6.477089 4.346744 5.673068 5.360282 6.341676 4.550308 8.345340 2.435173 7.811235 9.749423 1.413701 2.827366 8.840992 10.579339 0.000000 8.917124 3.694227 7.505950 6.021918 7.540999 4.875542 6.709335 5.974219 7.222819 5.336598 9.743918 2.436364 9.427056 11.118882 2.833417 1.410749 10.579900 12.099795 2.443588 0.000000 4.235570 8.881315 6.427269 7.371888 5.150695 7.561917 6.244587 6.692522 5.432586 7.365958 2.820421 9.578900 2.458267 2.454311 9.115791 10.977745 1.413788 1.415806 10.180345 11.863489 0.000000 8.878908 4.235743 7.390826 6.402117 7.559794 5.149937 6.702349 6.230562 7.353630 5.445821 9.577395 2.820504 9.114379 10.976955 2.458305 2.454349 10.179758 11.863443 1.413733 1.415850 11.510381 0.000000 2.684460 4.607726 4.574839 2.751625 2.161616 3.439979 3.435848 2.184556 1.096495 3.906612 2.916775 5.707137 3.059820 3.926857 5.873740 6.944449 4.138386 4.811218 7.235079 8.120625 4.905311 8.255589 0.000000 4.606601 2.682105 2.752080 4.574346 3.440133 2.161247 2.184678 3.435431 3.906610 1.096498 5.715966 2.931894 5.892568 6.950384 3.082407 3.942814 7.257452 8.132159 4.165828 4.833314 8.274187 4.932323 5.002815 0.000000 2.765843 5.642429 4.130644 4.619495 2.672577 4.394833 3.513287 3.766361 2.848800 4.288810 2.184532 6.183673 1.094225 3.453480 5.665867 7.591977 2.183513 3.927570 6.754186 8.423163 3.450514 8.066694 2.899934 5.180786 0.000000 2.568990 8.123294 4.862874 7.019545 3.945010 6.734430 4.936150 6.051586 4.655307 6.259409 2.165759 9.094911 3.442153 1.093969 9.012235 10.388670 3.921046 2.193929 10.263158 11.480739 3.455938 11.431834 4.347694 7.104804 4.341789 0.000000 5.630479 2.766371 4.626344 4.107627 4.383762 2.667329 3.766545 3.495022 4.270125 2.854980 6.177588 2.184537 5.664987 7.586216 1.094213 3.453500 6.757372 8.421244 2.183516 3.927527 8.068684 3.450504 5.158024 2.918545 4.623513 8.125482 0.000000 8.129812 2.568682 7.029958 4.858144 6.740246 3.948040 6.059708 4.936285 6.261899 4.663066 9.098695 2.165814 9.017539 10.389547 3.442159 1.093972 10.266547 11.480571 3.921015 2.193872 11.432678 3.455967 7.105648 4.357396 8.133997 10.612823 4.341841 0.000000 4.658030 7.984157 6.367192 6.563686 5.025723 6.815523 5.961662 6.019980 5.071870 6.789494 3.426533 8.447462 2.170223 3.923218 7.790864 9.837552 1.095853 3.438888 8.707146 10.564187 2.179587 10.063732 4.700870 7.653431 2.503979 5.016787 6.728932 10.423461 0.000000 4.560185 9.912806 6.880686 8.444399 5.820503 8.532213 6.913827 7.677787 6.284725 8.196068 3.427828 10.780594 3.929027 2.169812 10.495483 12.145295 3.438660 1.095586 11.657091 13.150057 2.181697 12.935079 5.725330 9.084865 5.023121 2.525049 9.498212 12.473759 4.347816 0.000000 7.974025 4.658381 6.580910 6.337146 6.806799 5.022358 6.026409 5.942100 6.769588 5.083610 8.441556 3.426536 7.786085 9.833885 2.170242 3.923190 8.705928 10.563366 1.095860 3.438843 10.064098 2.179532 7.626013 4.729112 6.721879 10.419010 2.503935 5.016764 8.477941 11.643652 0.000000 9.916617 4.560009 8.462543 6.863285 8.535383 5.821965 7.688993 6.906229 8.191123 6.297028 10.782496 3.427826 10.496832 12.146520 3.928999 2.169742 11.657197 13.150336 3.438598 1.095593 12.934740 2.181730 9.075277 5.746364 9.500377 12.475424 5.023086 2.524939 11.643456 14.193723 4.347784 0.000000 5.330229 9.856113 7.475606 8.257276 6.226934 8.565272 7.311116 7.665445 6.445321 8.407182 3.915397 10.513607 3.449356 3.446155 9.994372 11.913038 2.181300 2.183412 11.005215 12.759291 1.094976 12.352752 5.863896 9.308091 4.354277 4.364605 8.935486 12.393090 2.514111 2.517226 10.826838 13.834766 0.000000 9.853305 5.330407 8.278435 7.448391 8.562816 6.226106 7.676152 7.296009 8.393510 6.459295 10.511697 3.915480 9.991659 11.912559 3.449412 3.446184 11.003391 12.759479 2.181287 2.183470 12.352302 1.094976 9.287239 5.892338 8.931360 12.393074 4.354278 4.364617 10.824588 13.835776 2.514097 2.517283 13.160272 0.000000 3.719933 4.916032 0.989429 6.092110 3.250053 3.941696 1.979367 4.717157 4.427949 2.540013 4.824626 5.255873 5.299963 5.802503 5.076038 6.312892 6.594739 7.000437 6.016794 7.084419 7.352309 6.959610 5.376607 2.391102 4.919885 5.813828 4.555931 6.732875 7.176265 7.832089 6.253571 7.996425 8.384071 7.797253 0.000000 4.917533 3.722039 6.092248 0.989427 3.941766 3.249971 4.717274 1.979468 2.540041 4.427844 5.243274 4.809911 5.057617 6.296767 5.274653 5.789028 5.990561 7.061180 6.563614 6.979040 6.931775 7.323314 2.390685 5.376244 4.541828 6.721170 4.893971 5.808998 6.225046 7.972454 7.140808 7.812220 7.766081 8.352062 6.649548 0.000000 0.6679381 0.1168267 0.1166635 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10669 LenP2D= 33870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.565763552083 -993.654703109759 -0.088939557676 -993.844535146561 -0.189832036801 -993.873041522205 -0.028506375644 -993.888535685558 -0.015494163354 -993.890085038926 -0.001549353367 -993.890141376305 -0.000056337380 -993.890152135215 -0.000010758910 -993.890174779224 -0.000022644008 -993.890179618806 -0.000004839582 -993.890177760318 0.000001858488 -993.890180194549 -0.000002434231 -993.890180201412 -0.000000006863 -993.890180201767 -0.000000000356 -993.890180201873 -0.000000000106 -993.890180201903 -0.000000000030 -993.890180202 16 9.900819171215e+02 -5.584902633124e+03 1.968379748583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34138100e-02 -4.88372043e-01 3.16861742e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001606392 0.003872332 -0.003175759 -0.001865410 0.004037338 0.003208882 -0.005058317 0.000645385 -0.028523504 0.005095269 0.000278154 0.028611162 0.009074162 0.002979191 -0.008034669 -0.008926185 0.002927108 0.007674598 -0.000287719 -0.000252566 0.013336557 0.000090501 -0.000033359 -0.013378177 0.001417159 0.000590229 -0.000638391 -0.001281072 0.000577036 0.000842519 -0.006771748 0.012510130 -0.006046424 0.006938034 0.012402183 0.006063690 0.005083371 -0.002287401 0.000174380 -0.000789520 -0.001491855 0.000535807 -0.005119701 -0.002208721 -0.000218435 0.000759479 -0.001529236 -0.000555679 0.001858808 -0.009008926 0.004354062 -0.011634227 0.002573812 -0.000707761 -0.001817668 -0.008985858 -0.004397587 0.011638079 0.002517407 0.000828690 -0.009081187 -0.006301518 0.003166835 0.009046165 -0.006331713 -0.003102283 -0.003027513 0.000389870 0.003360838 0.003032328 0.000461337 -0.003344942 0.004653855 -0.001068456 0.000207918 0.000972828 0.003319061 -0.001656045 -0.004689775 -0.001037566 -0.000256882 -0.000965912 0.003337370 0.001667820 0.000862257 -0.003563807 0.001415694 -0.003727336 0.000934368 -0.000316048 -0.000867657 -0.003559175 -0.001446978 0.003736824 0.000921312 0.000356694 -0.003893573 -0.003369904 0.001645135 0.003912132 -0.003397625 -0.001634045 -0.003239112 -0.000448659 0.001999012 0.003265990 -0.000397277 -0.002016682 0.028611162 0.006066812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.899459728358 -993.899471179618 -0.000011451260 -993.899471128228 0.000000051390 -993.899471241248 -0.000000113020 -993.899471251153 -0.000000009905 -993.899471252062 -0.000000000909 -993.899471252080 -0.000000000018 -993.899471252116 -0.000000000035 -993.899471252 8 9.890802735902e+02 -5.539455484143e+03 1.946229033440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804069 -18.803716 -18.800392 -18.800345 -9.980793 -9.980746 -9.977195 -9.976895 -9.971338 -9.971062 -9.925543 -9.925516 -9.913059 -9.912745 -9.911753 -9.911451 -9.910635 -9.910287 -9.907476 -9.907141 -9.905934 -9.905589 -0.992618 -0.990483 -0.974967 -0.974166 -0.796028 -0.779907 -0.774192 -0.709782 -0.692532 -0.682576 -0.680928 -0.679745 -0.657334 -0.604854 -0.584856 -0.560200 -0.553062 -0.550124 -0.532013 -0.515214 -0.507991 -0.496607 -0.470274 -0.456018 -0.444338 -0.439577 -0.421215 -0.418824 -0.411237 -0.400093 -0.396702 -0.387936 -0.380579 -0.377633 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0.578376 0.596135 0.596460 0.604237 0.610937 0.622035 0.627127 0.629427 0.645649 0.662125 0.669443 0.680022 0.681879 0.693621 0.702229 0.707813 0.715723 0.725301 0.769762 0.783409 0.821400 0.830586 0.858320 0.876730 0.883637 0.905101 0.905345 0.908245 0.913434 0.922870 0.933163 0.943381 0.943746 0.983429 0.984128 0.990376 1.003293 1.024273 1.034422 1.052707 1.075466 1.094977 1.106819 1.107140 1.119365 1.143756 1.160799 1.188283 1.198517 1.220615 1.250572 1.263952 1.273749 1.327917 1.342607 1.385755 1.486775 1.490409 1.671936 1.755413 1.796772 1.834553 22.243738 22.281926 22.302861 22.498437 22.517782 22.521433 22.552305 22.552561 22.592325 22.625492 22.626650 22.640971 22.652838 22.667773 22.687074 22.760892 22.763829 22.767290 41.495693 41.525609 41.570094 41.588698 29.115370 29.115387 29.116800 29.116820 15.955362 15.956430 15.955767 15.955910 15.957317 15.957331 15.952255 15.954631 15.956244 15.956246 15.956296 15.956302 15.954762 15.954767 15.954630 15.954632 15.956296 15.956297 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1.588710 1.588803 2.012359 1.586237 1.463891 1.743933 1.980479 1.722657 1.925577 1.949209 2.042727 1.541408 1.695588 1.986600 1.981244 1.936633 2.048558 1.943420 2.299846 2.066345 1.596302 1.748041 1.897548 1.957131 1.961239 1.776270 2.042408 1.981850 1.920889 2.653189 2.867176 2.463017 2.061069 2.757983 2.243170 2.864619 3.220307 2.474984 1.826950 2.012770 1.884750 2.232806 2.235525 2.482673 2.371889 2.633952 2.709082 2.719107 2.621389 2.303027 2.740782 2.478034 2.551455 2.512838 2.726375 3.049848 2.807895 2.854153 2.965635 2.830098 2.882650 2.813288 2.918088 2.869462 2.962696 2.973977 2.968651 2.899947 2.865964 3.016088 3.039914 2.818719 2.785967 2.713235 2.747495 2.788131 2.710003 2.519011 2.684025 2.912772 2.971742 2.733689 2.714713 2.664146 2.793255 2.836754 2.912127 2.918951 2.922672 5.054250 5.134289 5.470514 5.516885 57.406726 57.408667 57.407582 57.406787 57.406230 57.406462 57.406103 57.406069 57.409921 57.393133 57.393064 57.392254 57.396333 57.396568 57.399395 57.384233 57.381420 57.381506 105.847551 105.843482 105.840722 105.838793 9.890802735902D+02 PT2727.200S 2018-02-14T16:31:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.265859 -0.266664 -0.389437 -0.389409 0.228605 0.228997 0.136161 0.137079 -0.495848 -0.495602 0.353246 0.353353 -0.362772 -0.396649 -0.361935 -0.396419 -0.216612 -0.193958 -0.217157 -0.193954 -0.259201 -0.259354 0.273459 0.273181 0.269677 0.265062 0.269238 0.264901 0.229485 0.231891 0.229330 0.231794 0.231662 0.231550 0.361057 0.361106 0.00000 -9.98075 -9.97720 -9.97690 -9.97134 -9.97106 -9.92554 -9.92552 -9.91306 -9.91274 -9.91175 -9.91145 -9.91064 -9.91029 -9.90748 -9.90714 -9.90593 -9.90559 -0.99262 -0.99048 -0.97497 -0.97417 -0.79603 -0.77991 -0.77419 -0.70978 -0.69253 -0.68258 -0.68093 -0.67974 -0.65733 -0.60485 -0.58486 -0.56020 -0.55306 -0.55012 -0.53201 -0.51521 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85941 0.93970 0.91057 0.98381 1.18926 1.27724 0.17491 0.39542 0.42081 1.13226 0.85941 0.93962 0.91086 0.98355 1.18784 1.27889 0.17466 0.39509 0.42208 1.13232 0.85941 0.95129 0.89770 1.15737 1.32123 0.97234 0.36061 0.52422 0.22050 1.13232 0.85941 0.95128 0.89767 1.15729 1.32142 0.97228 0.36058 0.52436 0.22033 1.17435 0.81400 0.76382 0.33719 0.75882 0.86499 0.93306 -0.07394 0.21203 -0.01813 1.17435 0.81400 0.76361 0.33782 0.75904 0.86523 0.93285 -0.07318 0.21091 -0.01822 1.17438 0.81395 0.76493 0.34565 0.93186 0.84235 0.77698 0.00954 0.20720 0.00042 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-5.94996519e-01 3.19509717e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0302 -1.5123 0.0081 1.5127 -115.5700 -123.3279 -120.6035 0.0612 -15.6818 -0.1393 4.2638 -3.4941 -0.7697 0.0612 -15.6818 -0.1393 -0.4955 0.8162 0.2837 0.0417 -6.2507 1.0721 0.2629 24.1552 -0.1675 11.9964 -9177.4690 -1087.1037 -795.2853 -2.5723 4.4812 -0.8983 3.2658 25.7360 1.1542 -1831.1694 -2137.2782 -353.3051 1.1462 -42.6724 0.6868 0 -993.8994713 8.344E-9 3.402E-5 3.1700378,-2.5977723,-0.5722655,0.0454656,-11.6590028,-0.1035475 C01 [X(C18H14O4)] -0.0118643 -0.5949965 0.0031951 @ 0.000017186 -0.000035311 -0.000007717 -0.000008968 -0.000037884 -0.000019276 0.000057787 0.000045684 0.000062674 -0.000059048 0.000044539 -0.000059976 -0.000005765 0.000004037 0.000055018 0.000018872 -0.000006592 -0.000051742 -0.000054021 -0.000003373 -0.000153354 0.000048430 -0.000011038 0.000154643 0.000009942 0.000009150 -0.000074411 0.000009983 -0.000004326 0.000082955 -0.000004349 0.000015922 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AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000254072 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11521.inp" -scrdir="/scratch/" chk=000254072-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 000254072 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000053 0.071786 0.028810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.146749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.2467120020 248 584 248 77 77 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638668 0.000000 2.738329 4.939593 0.000000 4.940528 2.740480 5.653915 0.000000 1.411436 4.233401 2.414321 3.760957 0.000000 4.233119 1.411684 3.761011 2.414181 2.824952 0.000000 2.427841 3.752804 1.402929 4.251555 1.418787 2.457235 0.000000 3.753401 2.429153 4.251582 1.402901 2.457255 1.418607 2.849764 0.000000 2.462244 3.716411 3.712804 2.479647 1.410996 2.439014 2.452261 1.413159 0.000000 3.715331 2.461225 2.479705 3.712615 2.438988 1.410939 1.413059 2.452054 2.810407 0.000000 1.418371 6.546517 3.848408 5.452382 2.455203 5.151064 3.576840 4.454119 3.092527 4.794626 0.000000 6.545677 1.418418 5.461341 3.834379 5.150393 2.454869 4.459393 3.568794 4.788613 3.100581 7.375857 0.000000 2.496126 6.479421 4.408520 5.276593 2.945109 5.162603 3.975490 4.426432 3.258679 4.974654 1.414332 7.135833 0.000000 2.391523 7.845838 4.826032 6.621878 3.682565 6.449245 4.770245 5.698297 4.292998 6.057966 1.413141 8.737914 2.462266 0.000000 6.472728 2.496448 5.287870 4.385629 5.156532 2.942071 4.431000 3.959994 4.960355 3.268261 7.132499 1.414311 6.694846 8.534968 0.000000 7.848942 2.391375 6.634400 4.813533 6.452048 3.684123 5.706641 4.764984 6.055114 4.302721 8.739805 1.413192 8.538413 10.083034 2.462260 0.000000 3.762210 7.750578 5.716779 6.339909 4.349132 6.482828 5.377184 5.665693 4.538194 6.357696 2.435155 8.348996 1.413656 2.827402 7.813537 9.751981 0.000000 3.694313 8.915411 6.040889 7.488947 4.874784 7.539558 5.983423 6.699207 5.324464 7.229604 2.436361 9.743070 2.833453 1.410802 9.425971 11.118637 2.443659 0.000000 7.744037 3.762498 6.356543 5.689703 6.477090 4.346745 5.673068 5.360283 6.341677 4.550309 8.345341 2.435173 7.811235 9.749423 1.413702 2.827366 8.840992 10.579339 0.000000 8.917124 3.694226 7.505950 6.021917 7.540999 4.875542 6.709334 5.974219 7.222819 5.336598 9.743918 2.436364 9.427055 11.118882 2.833416 1.410749 10.579899 12.099795 2.443587 0.000000 4.235569 8.881315 6.427269 7.371888 5.150695 7.561916 6.244587 6.692522 5.432586 7.365958 2.820421 9.578899 2.458267 2.454311 9.115791 10.977745 1.413788 1.415807 10.180345 11.863488 0.000000 8.878908 4.235743 7.390826 6.402117 7.559795 5.149938 6.702349 6.230563 7.353630 5.445822 9.577396 2.820505 9.114379 10.976955 2.458305 2.454350 10.179758 11.863443 1.413733 1.415850 11.510381 0.000000 2.684460 4.607726 4.574839 2.751625 2.161616 3.439978 3.435847 2.184556 1.096495 3.906611 2.916775 5.707136 3.059819 3.926856 5.873740 6.944448 4.138385 4.811218 7.235079 8.120624 4.905311 8.255589 0.000000 4.606602 2.682106 2.752080 4.574346 3.440134 2.161248 2.184678 3.435432 3.906610 1.096498 5.715966 2.931895 5.892568 6.950383 3.082408 3.942815 7.257451 8.132159 4.165829 4.833315 8.274187 4.932324 5.002815 0.000000 2.765842 5.642428 4.130643 4.619495 2.672576 4.394832 3.513287 3.766360 2.848800 4.288809 2.184532 6.183672 1.094225 3.453480 5.665867 7.591976 2.183513 3.927571 6.754186 8.423163 3.450514 8.066695 2.899933 5.180785 0.000000 2.568989 8.123294 4.862873 7.019544 3.945010 6.734430 4.936150 6.051585 4.655306 6.259408 2.165758 9.094911 3.442153 1.093970 9.012235 10.388669 3.921047 2.193929 10.263158 11.480738 3.455939 11.431834 4.347693 7.104804 4.341789 0.000000 5.630479 2.766371 4.626344 4.107626 4.383763 2.667329 3.766545 3.495022 4.270126 2.854980 6.177589 2.184537 5.664987 7.586216 1.094213 3.453501 6.757371 8.421244 2.183517 3.927527 8.068684 3.450505 5.158023 2.918546 4.623513 8.125482 0.000000 8.129812 2.568681 7.029958 4.858144 6.740246 3.948040 6.059708 4.936285 6.261899 4.663066 9.098695 2.165814 9.017538 10.389546 3.442158 1.093972 10.266546 11.480571 3.921015 2.193872 11.432678 3.455967 7.105648 4.357396 8.133996 10.612823 4.341841 0.000000 4.658030 7.984158 6.367192 6.563686 5.025723 6.815523 5.961662 6.019980 5.071870 6.789494 3.426533 8.447462 2.170223 3.923218 7.790864 9.837552 1.095852 3.438888 8.707146 10.564186 2.179587 10.063733 4.700870 7.653431 2.503979 5.016787 6.728932 10.423461 0.000000 4.560184 9.912805 6.880686 8.444399 5.820503 8.532212 6.913826 7.677787 6.284724 8.196067 3.427828 10.780594 3.929028 2.169812 10.495483 12.145295 3.438661 1.095586 11.657091 13.150057 2.181697 12.935079 5.725329 9.084865 5.023122 2.525049 9.498212 12.473759 4.347816 0.000000 7.974025 4.658381 6.580910 6.337145 6.806799 5.022358 6.026409 5.942100 6.769588 5.083610 8.441556 3.426537 7.786084 9.833885 2.170242 3.923191 8.705928 10.563366 1.095860 3.438842 10.064097 2.179533 7.626012 4.729112 6.721879 10.419010 2.503935 5.016764 8.477941 11.643652 0.000000 9.916617 4.560009 8.462543 6.863285 8.535383 5.821965 7.688993 6.906229 8.191122 6.297028 10.782496 3.427826 10.496832 12.146519 3.928998 2.169742 11.657197 13.150336 3.438598 1.095593 12.934740 2.181729 9.075276 5.746364 9.500376 12.475424 5.023086 2.524939 11.643456 14.193722 4.347784 0.000000 5.330228 9.856113 7.475605 8.257276 6.226934 8.565272 7.311115 7.665445 6.445320 8.407182 3.915397 10.513607 3.449357 3.446154 9.994372 11.913038 2.181301 2.183412 11.005216 12.759290 1.094975 12.352753 5.863896 9.308091 4.354277 4.364605 8.935486 12.393089 2.514112 2.517226 10.826837 13.834766 0.000000 9.853306 5.330407 8.278435 7.448391 8.562816 6.226106 7.676152 7.296009 8.393511 6.459295 10.511697 3.915481 9.991659 11.912558 3.449412 3.446185 11.003390 12.759480 2.181287 2.183470 12.352302 1.094976 9.287239 5.892339 8.931360 12.393074 4.354278 4.364617 10.824588 13.835776 2.514097 2.517283 13.160272 0.000000 3.719934 4.916032 0.989430 6.092111 3.250053 3.941696 1.979368 4.717158 4.427949 2.540014 4.824626 5.255874 5.299963 5.802503 5.076039 6.312892 6.594739 7.000437 6.016795 7.084420 7.352309 6.959611 5.376607 2.391102 4.919885 5.813828 4.555932 6.732875 7.176265 7.832088 6.253571 7.996426 8.384071 7.797253 0.000000 4.917533 3.722040 6.092248 0.989428 3.941767 3.249971 4.717275 1.979468 2.540041 4.427844 5.243274 4.809911 5.057616 6.296767 5.274653 5.789028 5.990561 7.061180 6.563614 6.979040 6.931775 7.323314 2.390685 5.376245 4.541827 6.721170 4.893971 5.808999 6.225045 7.972453 7.140808 7.812220 7.766080 8.352062 6.649549 0.000000 C18H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5s8;s6s7;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6679381 0.1168267 0.1166635 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= 12880 NPrTT= 66934 LenC2= 10669 LenP2D= 33870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -993.592844112309 -993.666339142308 -0.073495029999 -993.853218913688 -0.186879771381 -993.882714563223 -0.029495649535 -993.897562092395 -0.014847529172 -993.899343064564 -0.001780972169 -993.899419496058 -0.000076431494 -993.899429749264 -0.000010253207 -993.899421566171 0.000008183093 -993.899426393691 -0.000004827520 -993.899424378845 0.000002014846 -993.899426932627 -0.000002553782 -993.899426981622 -0.000000048994 -993.899426982358 -0.000000000736 -993.899426982434 -0.000000000076 -993.899426982465 -0.000000000031 -993.899426982 16 9.890805876285e+02 -5.539456243962e+03 1.946229517349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.41D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.23D+02 1.90D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.35D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.65D-04 1.68D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.07D-07 2.11D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.25D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.28D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.408 1.968 163.472 5.837 -3.224 153.239 549.148 -1.355 328.657 -4.408 -5.071 311.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3785.600S 2018-02-14T16:47:06.000+01:00 -18.80407 -18.80371 -18.80038 -18.80034 -9.98077 -9.98073 -9.97718 -9.97688 -9.97135 -9.97106 -9.92552 -9.92550 -9.91306 -9.91274 -9.91176 -9.91145 -9.91064 -9.91028 -9.90748 -9.90714 -9.90594 -9.90559 -0.99261 -0.99048 -0.97496 -0.97416 -0.79602 -0.77991 -0.77419 -0.70978 -0.69252 -0.68258 -0.68093 -0.67974 -0.65733 -0.60485 -0.58485 -0.56020 -0.55306 -0.55012 -0.53201 -0.51521 -0.50799 -0.49661 -0.47027 -0.45601 -0.44434 -0.43957 -0.42121 -0.41882 -0.41123 -0.40009 -0.39670 -0.38793 -0.38058 -0.37763 -0.37157 -0.35403 -0.35089 -0.34919 -0.33798 -0.33436 -0.32185 -0.32122 -0.32071 -0.31757 -0.30450 -0.29696 -0.29201 -0.28993 -0.26254 -0.23661 -0.23093 -0.22959 -0.20248 -0.20188 -0.18244 -0.05800 -0.04210 -0.04151 -0.03249 -0.03215 -0.02244 0.01375 0.02740 0.04708 0.06761 0.08620 0.08860 0.09873 0.09895 0.10947 0.12623 0.12932 0.13167 0.13379 0.13807 0.13829 0.14301 0.15070 0.15557 0.15729 0.16401 0.17310 0.18861 0.19494 0.21354 0.21710 0.22089 0.22405 0.23555 0.24068 0.25422 0.25638 0.26330 0.26916 0.27147 0.28148 0.28246 0.29127 0.29809 0.30355 0.31222 0.32016 0.33182 0.33342 0.33470 0.33872 0.34689 0.35103 0.35637 0.35797 0.35986 0.36636 0.36790 0.36820 0.37197 0.37934 0.38916 0.39088 0.39423 0.39572 0.40368 0.40538 0.40631 0.41440 0.41917 0.42027 0.42694 0.42975 0.43712 0.44477 0.44905 0.45898 0.46037 0.48072 0.48787 0.50250 0.50712 0.52458 0.53265 0.55951 0.56094 0.56711 0.57840 0.59615 0.59646 0.60423 0.61094 0.62202 0.62714 0.62936 0.64569 0.66212 0.66948 0.68001 0.68187 0.69362 0.70223 0.70779 0.71573 0.72529 0.76977 0.78340 0.82137 0.83059 0.85833 0.87672 0.88364 0.90509 0.90534 0.90825 0.91344 0.92287 0.93316 0.94338 0.94374 0.98341 0.98413 0.99036 1.00333 1.02425 1.03443 1.05272 1.07550 1.09500 1.10684 1.10718 1.11937 1.14378 1.16080 1.18830 1.19851 1.22060 1.25060 1.26397 1.27377 1.32791 1.34263 1.38577 1.48677 1.49041 1.67193 1.75541 1.79678 1.83455 22.24375 22.28192 22.30287 22.49845 22.51778 22.52143 22.55230 22.55256 22.59234 22.62549 22.62665 22.64098 22.65285 22.66777 22.68708 22.76090 22.76383 22.76729 41.49570 41.52562 41.57010 41.58870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.283416 -0.284278 -0.397024 -0.396950 0.233896 0.233666 0.132780 0.133789 -0.469301 -0.469000 0.347574 0.347820 -0.350147 -0.380936 -0.349295 -0.380618 -0.211434 -0.193352 -0.211906 -0.193340 -0.254791 -0.254881 0.264406 0.264032 0.260022 0.258133 0.259488 0.257959 0.226121 0.229268 0.225958 0.229162 0.229132 0.228991 0.359231 0.359242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.283416 -0.284278 -0.037793 -0.037707 0.233896 0.233666 0.132780 0.133789 -0.204895 -0.204967 0.347574 0.347820 -0.090125 -0.122803 -0.089807 -0.122659 0.014687 0.035916 0.014053 0.035821 -0.025659 -0.025890 0.00000 1.21457514e-02 5.66747869e-01 -1.81648287e-01 3.32408487e+02 1.96847672e+00 1.63471937e+02 5.83704793e+00 -3.22395311e+00 1.53239186e+02 -8.0919 -2.2735 -0.0003 0.0002 0.0005 2.6466 4.1540 9.6707 39.9559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7965 8.0992 39.9444 42.2613 42.5526 75.3099 114.5967 185.0103 188.5808 204.5382 221.8342 257.3553 262.5930 300.4543 310.3908 315.7642 322.0132 373.5123 410.3440 410.9329 413.7648 433.8407 454.2918 483.0311 486.1862 515.7247 556.6675 570.7056 607.3541 612.9090 614.0158 666.0081 681.9375 689.5488 691.5361 706.8565 736.6927 756.5857 759.5385 785.7195 806.2330 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