Gaussian 09 GINC-KIMIK2080 CBGUSER 000292857 EM64L-G09RevD.01 24-Apr-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 220.1812999999999 0 1 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3746.inp" -scrdir="/scratch/" chk=000292857.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 000292857 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 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 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 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 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 3 4 5 19 6 7 20 9 10 8 21 22 23 24 25 26 13 14 11 27 12 28 15 29 15 30 16 31 17 32 33 18 34 18 35 36 1.2112 1.5576 1.5111 1.5328 1.1195 1.5331 1.5311 1.1203 1.4033 1.4038 1.4978 1.0964 1.0944 1.0968 1.0957 1.0973 1.0948 1.4011 1.4024 1.3978 1.088 1.3963 1.0929 1.398 1.0888 1.3991 1.0893 1.3975 1.0914 1.3975 1.0915 1.0878 1.3992 1.0888 1.3987 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 2 6 6 7 2 2 9 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 5 5 13 4 4 11 4 4 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 4 5 19 5 19 19 6 7 20 7 20 20 9 10 10 2 8 8 21 22 23 22 23 23 24 25 26 25 26 26 13 14 14 11 27 27 12 28 28 15 29 29 15 30 30 16 31 31 17 32 32 12 33 33 18 34 34 18 35 35 17 36 36 111.4714 110.2856 107.5673 108.8272 109.7815 108.8689 110.2616 110.6288 107.7959 110.5101 108.5571 109.0118 119.8119 120.5762 119.611 122.3252 121.4783 116.1905 110.8996 112.2602 111.4932 107.1751 106.7564 107.992 111.0451 111.4977 112.0433 107.2159 107.3767 107.4171 121.2434 118.6838 120.0597 120.0258 120.2553 119.7162 120.0951 119.7254 120.1788 120.2592 119.7905 119.9503 120.2269 119.7804 119.9927 119.8243 120.2432 119.9273 119.9303 119.6609 120.4067 119.7818 120.1333 120.0849 120.101 119.8956 120.0032 119.9759 119.9353 120.0872 120.0991 119.9431 119.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 19 19 19 3 3 5 5 19 19 3 3 4 4 19 19 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 20 20 20 2 2 10 10 2 2 9 9 1 1 2 2 5 5 14 14 5 5 13 13 4 4 27 27 4 4 28 28 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 13 13 34 34 14 14 35 35 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 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 20 6 7 20 6 7 20 9 10 9 10 9 10 1 8 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 14 13 14 16 31 16 31 17 32 17 32 15 29 15 29 15 30 15 30 12 33 12 33 11 33 11 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 -179.1822 -56.6321 62.4727 59.8137 -177.6362 -58.5314 -58.7852 63.7649 -177.1303 109.8465 -69.8004 -128.3016 52.0516 -9.2406 171.1125 38.1534 -140.9687 -84.4165 96.4614 155.9533 -23.1688 177.6635 57.8062 -63.518 55.0438 -64.8136 173.8622 -64.4592 175.6835 54.3593 178.9117 59.4144 -61.0203 -58.6832 -178.1806 61.3848 60.5448 -58.9525 -179.3872 -179.7147 -0.3048 -0.0644 179.3455 179.7567 -0.5569 0.1091 179.7956 136.6878 -41.9973 -44.182 137.1329 -179.3098 -0.1436 -0.6426 178.5236 179.8526 0.3759 1.1515 -178.3252 -0.0307 179.8974 -179.4438 0.4843 -0.0589 179.9029 -179.7439 0.2179 0.0814 -179.94 -179.8467 0.1319 -0.0365 179.9849 -179.9982 0.0232 -0.2086 179.6443 -179.3774 0.4755 -0.8076 179.6509 178.6652 -0.8763 0.5526 -179.7326 -179.3001 0.4146 -0.0425 -179.7572 179.4982 -0.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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= 10440 NPrTT= 53082 LenC2= 9605 LenP2D= 31579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.28D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00317 0.00351 0.00393 0.00583 0.00642 0.01480 0.01755 0.02053 0.02060 0.02078 0.02089 0.02090 0.02101 0.02104 0.02107 0.02107 0.02111 0.02111 0.02114 0.02117 0.02120 0.02125 0.02140 0.03489 0.03603 0.04491 0.04793 0.04934 0.05375 0.05406 0.05517 0.05598 0.05610 0.06574 0.15299 0.15736 0.15809 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16018 0.16040 0.16052 0.16069 0.16836 0.17327 0.17531 0.21245 0.21902 0.22002 0.22010 0.22014 0.22204 0.23480 0.23709 0.25033 0.25441 0.26432 0.28594 0.29224 0.29551 0.30057 0.31558 0.31759 0.32018 0.33621 0.34086 0.34141 0.34222 0.34270 0.34378 0.34505 0.34520 0.34759 0.34887 0.34914 0.34952 0.34957 0.35000 0.35039 0.35248 0.35413 0.41585 0.41647 0.41703 0.42026 0.45234 0.45337 0.45681 0.45798 0.45832 0.45956 0.46074 0.48998 0.79843 RFO step: Lambda=-1.16571474D-07. 1 2 0.00111080 0.00000056 0.00000033 0.00000015 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 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 A59 A60 A61 A62 A63 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 2.39683 2.95976 2.90521 2.92193 2.09267 2.92436 2.92014 2.09258 2.67906 2.68288 2.84188 2.08915 2.09382 2.08573 2.08941 2.08584 2.09393 2.68566 2.68867 2.67055 2.07444 2.66856 2.07169 2.67166 2.07116 2.67339 2.07113 2.66674 2.06750 2.66052 2.06933 2.07072 2.67245 2.07009 2.67684 2.07022 2.07087 1.96810 1.93938 1.87131 1.88780 1.88992 1.90610 1.93149 1.94168 1.86905 1.92675 1.88803 1.90499 2.10615 2.10493 2.07186 2.09356 2.09558 2.09369 1.92625 1.93604 1.94970 1.87723 1.87920 1.89294 1.92254 1.95494 1.93740 1.88569 1.87733 1.88333 2.14774 2.05903 2.07637 2.10920 2.08647 2.08740 2.10360 2.08422 2.09533 2.09548 2.09208 2.09563 2.10072 2.08926 2.09320 2.10122 2.10227 2.07949 2.10537 2.05822 2.11960 2.08551 2.09859 2.09908 2.09726 2.09226 2.09366 2.09418 2.09476 2.09425 2.09194 2.09527 2.09597 -3.07864 -0.92990 1.15040 1.08166 -3.05278 -0.97248 -1.00007 1.14867 -3.05421 1.92087 -1.19652 -2.21049 0.95531 -0.14686 3.01894 0.58770 -2.58232 -1.58142 1.53174 2.64849 -0.52153 -3.14069 1.06367 -1.05057 0.98513 -1.09369 3.07525 -1.09820 3.10616 0.99192 -3.13678 1.04716 -1.05935 -0.98532 -3.08458 1.09210 1.08770 -1.01155 -3.11805 -3.11355 0.01179 0.00428 3.12963 3.11331 -0.03773 -0.00454 3.12760 3.00044 -0.13082 -0.11269 3.03924 -3.13438 -0.01451 -0.00322 3.11665 3.14089 -0.00015 0.00920 -3.13184 -0.00227 3.13720 -3.12761 0.01187 0.00281 3.14013 -3.12927 0.00805 0.00044 -3.13952 -3.13903 0.00420 -0.00071 3.13925 -3.13803 0.00193 -0.00479 3.13380 -3.12494 0.01365 -0.00713 3.13556 3.13388 -0.00661 0.00693 -3.13746 -3.13166 0.00714 -0.00099 -3.13979 3.13951 0.00071 -0.00007 -0.00011 -0.00002 0.00002 0.00002 0.00002 0.00006 0.00003 -0.00001 0.00000 0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00007 0.00000 0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00002 0.00002 0.00001 0.00011 -0.00012 0.00005 0.00005 -0.00010 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00032 -0.00026 -0.00026 0.00006 0.00012 0.00012 0.00016 0.00022 0.00022 -0.00045 -0.00064 -0.00078 -0.00097 -0.00101 -0.00121 -0.00108 -0.00120 -0.00083 -0.00094 -0.00085 -0.00097 -0.00059 -0.00047 -0.00046 -0.00069 -0.00057 -0.00056 -0.00064 -0.00052 -0.00051 -0.00064 -0.00074 -0.00077 -0.00055 -0.00065 -0.00068 -0.00063 -0.00073 -0.00076 -0.00008 -0.00023 0.00010 -0.00004 0.00016 0.00008 -0.00003 -0.00011 0.00064 0.00042 0.00076 0.00054 -0.00023 -0.00021 0.00000 0.00002 0.00020 0.00018 -0.00002 -0.00004 -0.00009 -0.00004 0.00006 0.00011 -0.00005 0.00002 0.00002 0.00010 0.00000 0.00002 -0.00005 -0.00003 0.00007 0.00005 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00007 0.00000 -0.00005 -0.00008 0.00000 -0.00006 0.00002 0.00007 -0.00002 0.00012 0.00004 2.39668 2.95931 2.90520 2.92209 2.09272 2.92444 2.92037 2.09264 2.67902 2.68289 2.84219 2.08910 2.09382 2.08568 2.08936 2.08581 2.09395 2.68567 2.68863 2.67055 2.07447 2.66858 2.07169 2.67166 2.07115 2.67341 2.07113 2.66676 2.06745 2.66061 2.06928 2.07071 2.67244 2.07009 2.67682 2.07022 2.07087 1.96808 1.93924 1.87166 1.88760 1.89013 1.90591 1.93153 1.94174 1.86902 1.92674 1.88797 1.90498 2.10631 2.10478 2.07186 2.09344 2.09562 2.09377 1.92610 1.93603 1.94959 1.87722 1.87944 1.89299 1.92250 1.95498 1.93730 1.88577 1.87730 1.88338 2.14800 2.05882 2.07632 2.10922 2.08645 2.08740 2.10359 2.08427 2.09529 2.09547 2.09207 2.09564 2.10072 2.08924 2.09322 2.10123 2.10239 2.07937 2.10541 2.05827 2.11950 2.08550 2.09856 2.09912 2.09730 2.09221 2.09367 2.09417 2.09474 2.09428 2.09190 2.09527 2.09602 -3.07896 -0.93016 1.15014 1.08172 -3.05266 -0.97236 -0.99991 1.14889 -3.05399 1.92042 -1.19716 -2.21128 0.95433 -0.14787 3.01773 0.58662 -2.58352 -1.58224 1.53080 2.64764 -0.52250 -3.14128 1.06320 -1.05103 0.98444 -1.09427 3.07469 -1.09884 3.10564 0.99141 -3.13742 1.04642 -1.06012 -0.98587 -3.08523 1.09142 1.08708 -1.01228 -3.11881 -3.11364 0.01156 0.00439 3.12959 3.11347 -0.03765 -0.00457 3.12749 3.00108 -0.13040 -0.11193 3.03978 -3.13461 -0.01472 -0.00322 3.11666 3.14109 0.00003 0.00918 -3.13187 -0.00236 3.13717 -3.12755 0.01198 0.00275 3.14015 -3.12925 0.00815 0.00044 -3.13950 -3.13908 0.00416 -0.00064 3.13930 -3.13803 0.00191 -0.00474 3.13383 -3.12491 0.01366 -0.00715 3.13549 3.13389 -0.00666 0.00684 -3.13746 -3.13172 0.00717 -0.00092 -3.13980 3.13963 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.005388 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645069e-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 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 3 4 5 19 6 7 20 9 10 8 21 22 23 24 25 26 13 14 11 27 12 28 15 29 15 30 16 31 17 32 33 18 34 18 35 36 1.2683 1.5662 1.5374 1.5462 1.1074 1.5475 1.5453 1.1073 1.4177 1.4197 1.5039 1.1055 1.108 1.1037 1.1057 1.1038 1.1081 1.4212 1.4228 1.4132 1.0977 1.4121 1.0963 1.4138 1.096 1.4147 1.096 1.4112 1.0941 1.4079 1.095 1.0958 1.4142 1.0954 1.4165 1.0955 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 2 6 6 7 2 2 9 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 5 5 13 4 4 11 4 4 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 4 5 19 5 19 19 6 7 20 7 20 20 9 10 10 2 8 8 21 22 23 22 23 23 24 25 26 25 26 26 13 14 14 11 27 27 12 28 28 15 29 29 15 30 30 16 31 31 17 32 32 12 33 33 18 34 34 18 35 35 17 36 36 112.764 111.1181 107.218 108.1631 108.2842 109.2116 110.6661 111.25 107.0887 110.3946 108.1761 109.148 120.6735 120.6037 118.7086 119.9524 120.0679 119.9596 110.3659 110.9269 111.7094 107.5574 107.6701 108.4576 110.1537 112.0095 111.0046 108.0419 107.5633 107.907 123.0566 117.9738 118.967 120.8484 119.5458 119.5992 120.5273 119.417 120.0535 120.0621 119.8673 120.0705 120.3623 119.7056 119.9317 120.3909 120.4514 119.1463 120.6287 117.9271 121.4443 119.4908 120.2405 120.2686 120.1641 119.8775 119.9581 119.9876 120.0209 119.9915 119.8591 120.0503 120.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 4 4 4 5 5 5 19 19 19 3 3 5 5 19 19 3 3 4 4 19 19 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 20 20 20 2 2 10 10 2 2 9 9 1 1 2 2 5 5 14 14 5 5 13 13 4 4 27 27 4 4 28 28 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 13 13 34 34 14 14 35 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 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 20 6 7 20 6 7 20 9 10 9 10 9 10 1 8 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 14 13 14 16 31 16 31 17 32 17 32 15 29 15 29 15 30 15 30 12 33 12 33 11 33 11 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 -176.393 -53.2793 65.913 61.9747 -174.9116 -55.7192 -57.2996 65.8142 -174.9935 110.0576 -68.5554 -126.652 54.735 -8.4145 172.9725 33.6728 -147.9562 -90.6086 87.7624 151.7474 -29.8816 -179.9482 60.9439 -60.1932 56.444 -62.6639 176.1989 -62.9222 177.9699 56.8327 -179.7241 59.9977 -60.6962 -56.4549 -176.7331 62.573 62.3208 -57.9574 -178.6513 -178.3934 0.6756 0.2454 179.3144 178.3797 -2.1619 -0.2602 179.1983 171.9124 -7.4952 -6.4567 174.1357 -179.5866 -0.8313 -0.1846 178.5707 179.9595 -0.0086 0.527 -179.4411 -0.1302 179.7486 -179.1987 0.6801 0.1608 179.9162 -179.2942 0.4612 0.0252 -179.8811 -179.8533 0.2404 -0.0408 179.8655 -179.7956 0.1107 -0.2744 179.5535 -179.0459 0.782 -0.4087 179.6543 179.5583 -0.3787 0.397 -179.763 -179.4308 0.4092 -0.0565 -179.8964 179.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408649 0.000000 2.868983 1.557627 0.000000 3.150659 1.511083 2.536270 0.000000 1.211158 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4.453360 3.943568 3.978995 3.434796 1.096291 3.920741 2.178673 4.769132 4.763089 3.445168 6.023509 6.019625 6.564003 3.819510 2.579470 5.059353 5.188719 4.487701 4.619021 3.579688 4.740629 4.343639 0.000000 6.601219 4.744768 5.668312 3.451472 5.733554 6.985678 5.278502 6.039547 2.177385 3.920486 1.096009 3.438642 5.469656 7.298152 2.180097 6.326210 7.962166 7.536343 4.706745 6.059512 7.726331 6.956031 7.528653 6.241732 4.531787 5.155440 2.501238 5.016736 0.000000 5.026162 4.742755 5.260847 3.448659 5.034191 6.727413 5.494442 5.862505 3.914128 2.174684 3.437547 1.095996 6.281125 6.647945 2.179419 7.357218 7.675395 7.995871 5.584843 4.792855 7.280619 7.347479 6.919520 6.169451 4.685325 6.188263 5.011813 2.504299 4.346425 0.000000 4.064039 2.702151 4.160623 3.027050 2.813967 4.634231 4.852500 2.189253 2.999892 4.178194 4.130399 5.050034 1.094072 3.447782 5.036661 2.166180 3.922422 3.433883 2.109252 4.853927 5.718155 4.338032 4.668086 5.894015 5.032531 4.582057 2.634905 4.676670 4.600967 6.014948 0.000000 2.446348 4.203174 5.018360 4.965777 2.665562 4.994413 6.504806 2.163979 6.017852 5.110266 7.007725 6.242958 3.431190 1.095041 7.109764 3.919013 2.188555 3.448348 4.606202 4.945226 5.866256 5.373189 4.140284 7.182300 6.865775 6.855397 6.291411 4.628358 7.893274 6.653004 4.339796 0.000000 6.615350 5.481225 6.236773 3.944145 6.159181 7.741309 6.040806 6.693169 3.443227 3.445774 2.181728 2.182855 6.567808 7.719632 1.095777 7.489120 8.520174 8.419052 5.924548 6.176027 8.382326 8.056785 8.144806 6.858695 5.092525 6.364033 4.346472 4.350543 2.514822 2.513896 5.993619 8.051139 0.000000 5.830386 5.103583 6.537976 5.384469 4.743333 6.748079 7.309893 3.448770 5.209477 6.335360 6.028593 7.023626 2.175215 3.919716 6.892285 1.095443 3.442636 2.178801 4.512866 7.183814 7.841825 6.332496 6.554136 8.325124 7.517711 6.954149 4.788164 6.768972 6.255723 7.887041 2.489770 5.014391 7.677495 0.000000 4.870753 6.060488 7.143071 6.696926 4.682055 7.025947 8.526010 3.450820 7.396908 7.014044 8.294200 7.952794 3.924069 2.173852 8.551499 3.442575 1.095513 2.181309 6.116736 7.275965 7.976909 7.104659 6.213528 9.311653 8.880220 8.650057 7.476266 6.765462 8.981670 8.412156 5.017920 2.527287 9.397716 4.348008 0.000000 6.141182 6.391446 7.728165 6.850894 5.439365 7.719547 8.839551 3.936626 7.076109 7.492620 7.892717 8.267119 3.441350 3.438807 8.455849 2.180137 2.182658 1.095860 6.075323 8.151586 8.780399 7.484058 7.174461 9.769583 9.133589 8.681942 6.888534 7.610555 8.303625 8.925559 4.336047 4.357741 9.233930 2.510002 2.513566 0.000000 0.5552971 0.3040137 0.2419629 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= 213 213 213 213 213 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 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= 10440 NPrTT= 53082 LenC2= 9585 LenP2D= 31381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.485593433559 -732.609008964797 -0.123415531238 -732.744249041829 -0.135240077032 -731.793123309100 0.951125732729 -732.713075545698 -0.919952236598 -732.827888161460 -0.114812615762 -732.829039340269 -0.001151178809 -732.829320364471 -0.000281024202 -732.829353439151 -0.000033074679 -732.829403603755 -0.000050164604 -732.829403292685 0.000000311069 -732.829404077974 -0.000000785288 -732.829404153880 -0.000000075906 -732.829404197554 -0.000000043674 -732.829404199247 -0.000000001693 -732.829404199345 -0.000000000098 -732.829404199373 -0.000000000028 -732.829404199 17 7.298078510562e+02 -4.212438260234e+03 1.495305381358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90431357e-01 4.16152182e-01 -9.05221634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 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 1 1 1 1 0.008856386 -0.033153186 0.068901125 -0.002030044 -0.007279785 -0.007771627 0.002264934 -0.002169633 0.005325100 -0.006422647 -0.001099802 -0.003907014 -0.012297233 0.029368990 -0.062498481 -0.001370744 -0.004277776 0.005684352 0.006577939 0.000920173 0.001903358 0.006856181 -0.005588633 0.004361619 -0.000416907 0.001642334 -0.003325327 -0.001301242 -0.005669251 0.007778520 0.002801432 0.005818867 -0.009051018 0.005164554 0.000579874 0.008663392 0.007082738 0.004358901 -0.007697772 -0.003608591 -0.006509904 0.007079351 0.007800544 0.007070239 0.001329363 0.001865126 0.008407276 -0.004557326 -0.007916234 -0.004534028 0.003879169 -0.009180484 0.006574230 -0.002687132 0.003845117 0.000046506 0.006884887 -0.003668405 0.001652232 -0.006300556 0.002887852 -0.005586496 -0.000261179 -0.002945543 0.002719728 -0.007614755 -0.003703958 0.000444610 0.003708808 0.001256485 -0.006526733 0.000790729 0.003612681 0.002923361 0.000299359 -0.004693046 0.001311833 -0.006925523 -0.003565747 -0.001311180 -0.004677351 -0.000914357 -0.000747124 0.001500040 0.001528415 0.002874821 -0.003922663 0.002236538 0.000596184 0.003892876 0.002066648 0.000593171 -0.000641744 0.000874550 -0.002319271 0.001369525 0.003947427 0.003751376 0.000373944 0.000405771 0.004149810 -0.002104799 -0.004284652 -0.001432153 0.001163158 -0.003611485 0.002400439 -0.000944405 0.068901125 0.010909690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.841478067418 -732.841532067701 -0.000054000284 -732.841528408030 0.000003659671 -732.841532675900 -0.000004267870 -732.841471379173 0.000061296727 -732.841471887881 -0.000000508708 -732.841471688191 0.000000199690 -732.841472061534 -0.000000373343 -732.841472086227 -0.000000024693 -732.841472086828 -0.000000000601 -732.841472087004 -0.000000000176 -732.841472087017 -0.000000000014 -732.841472087 12 7.289180030210e+02 -4.179609952679e+03 1.479499336485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753092 -9.988184 -9.923852 -9.921837 -9.921194 -9.919365 -9.918636 -9.917084 -9.914477 -9.914306 -9.908278 -9.907273 -9.906701 -9.906337 -9.901854 -9.901409 -9.875771 -9.875556 -0.948616 -0.788404 -0.781228 -0.737263 -0.699228 -0.686466 -0.682054 -0.674641 -0.632103 -0.606524 -0.575269 -0.555151 -0.548283 -0.533070 -0.514083 -0.486470 -0.467242 -0.456732 -0.430066 -0.415800 -0.411525 -0.404042 -0.393226 -0.389213 -0.384069 -0.381850 -0.376096 -0.372928 -0.351387 -0.340234 -0.337580 -0.328896 -0.323333 -0.322457 -0.314195 -0.308376 -0.307124 -0.299053 -0.288673 -0.279962 -0.275176 -0.239789 -0.236061 -0.226791 -0.223333 -0.198993 -0.098136 -0.048769 -0.039021 -0.037317 -0.008125 0.073685 0.087302 0.092102 0.097560 0.102158 0.111161 0.116651 0.122412 0.125744 0.129629 0.131133 0.135968 0.143054 0.151334 0.155329 0.160188 0.164655 0.173763 0.178682 0.183281 0.191053 0.195941 0.201393 0.206366 0.210295 0.215670 0.226186 0.231076 0.242761 0.248881 0.250517 0.263967 0.264207 0.274483 0.277597 0.279682 0.285106 0.290185 0.302846 0.304084 0.314149 0.320826 0.332619 0.335841 0.340902 0.346332 0.352405 0.358869 0.360693 0.361914 0.369227 0.375239 0.381599 0.384015 0.395575 0.402879 0.406011 0.411393 0.414176 0.418373 0.419469 0.432247 0.439572 0.445785 0.457208 0.470370 0.480645 0.485544 0.495381 0.514217 0.524573 0.526605 0.535875 0.557807 0.576332 0.581968 0.592620 0.593840 0.613054 0.617058 0.632393 0.633911 0.645566 0.661011 0.665218 0.692041 0.699014 0.718630 0.742380 0.777163 0.788177 0.812677 0.829895 0.877065 0.886202 0.900537 0.907857 0.912718 0.919401 0.950161 0.960617 0.973019 0.981605 1.002380 1.025113 1.043352 1.044956 1.067270 1.083516 1.099257 1.100392 1.129293 1.133099 1.145960 1.160381 1.179288 1.195558 1.201131 1.211867 1.282622 1.294377 1.303427 1.334670 1.363059 1.393122 1.459516 1.485101 1.523832 1.759473 22.294203 22.373402 22.505876 22.528558 22.544741 22.559144 22.576278 22.600345 22.645793 22.657130 22.673189 22.676719 22.686859 22.698258 22.718925 22.771539 22.782561 41.581395 29.116540 15.955226 15.953217 15.956008 15.954134 15.955227 15.955449 15.955616 15.954291 15.955404 15.955717 15.954735 15.955936 15.955995 15.954271 15.959369 15.956597 15.956784 2.605820 1.511633 1.471855 1.437118 1.590828 1.610144 1.557573 1.603976 1.571802 1.357855 1.569507 1.462223 1.418333 1.486774 1.390372 1.239114 1.133492 1.146191 1.311426 1.335647 1.426493 1.225613 1.247007 1.266849 1.195664 1.147241 1.591566 1.242226 1.282338 1.167419 1.339964 1.036725 1.321655 1.166538 1.408137 1.400316 1.370428 1.356743 1.305848 1.406827 1.200662 1.203553 1.287718 1.150234 1.372716 2.166323 1.744332 1.377428 1.380178 1.453159 1.735181 1.252813 1.260589 1.136012 1.559209 1.572768 1.284903 1.203888 1.108046 1.113138 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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 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 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 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 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 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|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 1.13252 0.85914 0.97262 0.87675 1.23423 1.06064 1.07326 0.42360 0.33872 0.25323 1.17429 0.81388 0.71732 0.69305 0.86349 0.87777 0.89983 0.07518 0.07384 0.16530 1.17436 0.81412 0.72457 0.56527 0.85988 0.82586 0.91466 0.01771 0.04469 0.11583 1.17442 0.81391 0.75372 0.40764 0.82012 0.84266 0.91022 0.03325 -0.00709 -0.25469 1.17466 0.81364 0.78653 0.43058 0.85510 0.75474 0.83587 0.09422 0.10921 0.06095 1.17425 0.81429 0.72379 0.70501 0.89613 0.89303 0.91518 0.19004 0.18960 0.22548 1.17425 0.81428 0.72329 0.70660 0.89205 0.92224 0.89054 0.18244 0.22625 0.18855 1.17437 0.81381 0.75302 0.48166 0.87758 0.84082 0.88347 -0.03590 0.01875 -0.11692 1.17439 0.81403 0.75169 0.55146 0.84754 0.85180 0.91369 0.18929 0.14718 0.20632 1.17437 0.81400 0.75125 0.56186 0.84012 0.85782 0.91864 0.12089 0.18299 0.16279 1.17442 0.81413 0.75502 0.52626 0.83703 0.85162 0.91504 0.11917 0.17049 0.06852 1.17442 0.81411 0.75492 0.53406 0.83935 0.84206 0.92168 0.14455 0.08486 0.12556 1.17440 0.81394 0.75500 0.56976 0.89780 0.82928 0.87903 0.12457 0.13252 0.16882 1.17440 0.81399 0.75538 0.55926 0.87404 0.83690 0.89169 0.07162 0.18375 0.19588 1.17442 0.81417 0.75482 0.53875 0.84830 0.85611 0.89798 0.19153 0.16982 -0.00093 1.17440 0.81410 0.75378 0.53120 0.87666 0.84341 0.88759 0.02764 0.19125 0.15344 1.17441 0.81413 0.75460 0.53612 0.89667 0.82885 0.88113 0.13590 0.10166 0.10941 1.17445 0.81413 0.75912 0.53468 0.89238 0.83263 0.86683 0.14212 0.16929 0.04051 0.51509 0.27132 0.51415 0.25012 0.51091 0.27305 0.51032 0.29086 0.51156 0.24362 0.51109 0.27368 0.51082 0.24920 0.51067 0.29192 0.51707 0.25647 0.51299 0.21944 0.51623 0.25896 0.51594 0.25840 0.51774 0.24762 0.51005 0.21281 0.51583 0.25585 0.51565 0.25432 0.51541 0.25175 0.51540 0.25157 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 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 H H H H -0.224704 -0.353946 -0.056955 0.505849 0.084505 -0.726812 -0.720485 0.309333 -0.447391 -0.384745 -0.231702 -0.235568 -0.345117 -0.356914 -0.244968 -0.253484 -0.232898 -0.226129 0.213592 0.235734 0.216039 0.198825 0.244820 0.215225 0.239984 0.197415 0.226450 0.267570 0.224814 0.225656 0.234642 0.277142 0.228325 0.230035 0.232837 0.233030 0.00000 -2.68772105e-01 7.10197309e-01 -8.35078523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6832 1.8051 -2.1226 2.8689 -96.6698 -105.9342 -104.0430 -2.3509 0.8014 -0.3955 5.5459 -3.7186 -1.8273 -2.3509 0.8014 -0.3955 -33.8357 35.6300 6.0597 9.6666 57.7850 31.8598 4.8980 26.8022 -11.3091 2.6713 -3686.2708 -2009.4804 -796.7266 97.4956 115.4041 134.8533 -91.6867 167.2519 -78.6736 -879.3988 -729.0770 -481.5751 -39.4004 68.2811 58.7201 0 -732.8414721 6.823E-9 3.034E-5 4.1232072,-2.7646589,-1.3585483,-1.7478442,0.5958033,-0.2940668 C01 [X(C17H18O1)] -0.2687721 0.7101973 -0.8350785 @ 0.000020289 0.000030290 -0.000067967 0.000119989 -0.000103863 -0.000009052 -0.000079468 0.000114390 0.000044504 0.000001936 -0.000008609 -0.000024830 -0.000016509 -0.000076834 0.000088539 -0.000053233 -0.000056404 0.000014726 0.000089186 -0.000014019 -0.000022874 -0.000030317 0.000045217 -0.000011528 0.000001441 -0.000004582 0.000025286 -0.000015657 -0.000014953 0.000007936 0.000009966 -0.000001347 -0.000009437 -0.000003469 0.000010008 0.000002744 0.000000477 0.000002408 -0.000008218 0.000050200 -0.000024673 0.000002625 0.000005072 0.000003298 -0.000002717 -0.000004687 0.000000359 -0.000009067 -0.000031140 0.000029621 -0.000015616 0.000000486 0.000001353 0.000001662 -0.000032202 0.000006369 -0.000006156 0.000000274 0.000000488 0.000033591 0.000010915 0.000027726 -0.000001164 0.000001732 -0.000005262 0.000013027 0.000011227 0.000020467 -0.000000881 -0.000016975 0.000012895 0.000012937 -0.000013387 -0.000008225 0.000000556 -0.000007630 -0.000013615 0.000006651 0.000003920 -0.000009734 -0.000009035 -0.000001718 0.000007777 0.000002203 -0.000000882 -0.000006416 -0.000001796 -0.000002126 0.000000935 -0.000004216 -0.000018352 0.000012757 0.000002605 -0.000006331 0.000022311 -0.000014325 -0.000001372 -0.000004086 -0.000009639 0.000002178 -0.000004587 -0.000008542 0.000000990 0.000004787 -0.000008884 0.000005177 0.000003753 -0.000013648 220.1812999999999 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292857 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4423.inp" -scrdir="/scratch/" chk=000292857-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 000292857 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 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 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 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 1.0078250 1.0078250 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 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| 0.000249 0.000076 0.095626 0.028819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.3511171012 216 504 216 64 64 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 0 220.1812999999999 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.440863 0.000000 2.863258 1.566238 0.000000 3.231776 1.537370 2.584572 0.000000 1.268346 1.546218 2.566898 2.497257 0.000000 3.251543 2.560990 1.547504 3.941120 3.056219 0.000000 4.345948 2.568142 1.545272 3.007841 3.936176 2.539547 0.000000 2.404498 2.640989 3.904837 3.375132 1.503856 4.152254 5.162781 0.000000 4.564667 2.568487 3.605299 1.417697 3.647725 4.881451 3.549128 4.152655 0.000000 3.251270 2.569329 3.240923 1.419718 3.016279 4.673810 3.728664 4.011276 2.441129 0.000000 5.591990 3.872055 4.797757 2.462038 4.811616 6.181543 4.571307 5.263301 1.413193 2.824493 0.000000 4.579426 3.869493 4.527192 2.458954 4.349212 6.016328 4.709439 5.150061 2.818145 1.412141 2.443224 0.000000 3.702326 3.058155 4.498900 3.552767 2.571572 4.805490 5.462201 1.421190 3.831121 4.479319 4.908180 5.427580 0.000000 2.815395 3.922504 4.994429 4.641141 2.508623 5.031909 6.382253 1.422785 5.494607 5.013237 6.505545 6.102053 2.450036 0.000000 5.602597 4.385472 5.179217 2.848369 5.100017 6.668680 5.073636 5.692068 2.448995 2.452569 1.413780 1.414696 5.616012 6.775367 0.000000 4.859407 4.468439 5.887199 4.881290 3.856600 6.062799 6.838967 2.457725 4.991176 5.733589 5.911920 6.549594 1.411180 2.824299 6.633725 0.000000 4.221953 5.097566 6.271224 5.722597 3.813972 6.239478 7.591232 2.459173 6.358744 6.160930 7.294380 7.120750 2.828557 1.407888 7.642587 2.449737 0.000000 5.070486 5.320653 6.650838 5.824670 4.343602 6.685451 7.790901 2.840768 6.149856 6.470976 7.039214 7.320080 2.448872 2.445863 7.582755 1.414200 1.416523 0.000000 3.285893 1.107393 2.169387 2.158254 2.178068 2.741353 2.822658 2.740921 2.618698 3.456684 4.029381 4.615903 2.697173 4.111652 4.849770 4.036199 5.089294 5.061379 0.000000 2.552786 2.167629 1.107347 2.843921 2.734449 2.165659 2.176379 4.222659 4.076313 2.983644 5.086186 4.257080 5.053711 5.130384 5.164514 6.437107 6.495165 7.057079 3.065247 0.000000 4.037397 3.526278 2.192656 4.765232 4.056309 1.105529 2.759910 5.219132 5.698432 5.358588 6.927247 6.647923 5.910913 6.019266 7.343567 7.162211 7.247231 7.753115 3.758196 2.525101 0.000000 3.962196 2.824104 2.201656 4.236075 3.456933 1.108001 2.819816 4.250006 4.914050 5.224754 6.280551 6.524421 4.611007 5.214274 6.981361 5.775409 6.262869 6.507126 2.545331 3.097142 1.785746 0.000000 2.681974 2.828048 2.208292 4.280685 2.716877 1.103720 3.512086 3.697735 5.362248 4.880587 6.666333 6.282695 4.582060 4.314155 7.062430 5.746751 5.531038 6.151601 3.110920 2.504689 1.783576 1.794498 0.000000 4.950828 3.529587 2.188079 4.033875 4.746398 2.756096 1.105667 6.045092 4.619679 4.564175 5.552733 5.504124 6.450111 7.174395 5.947062 7.823167 8.426975 8.714423 3.816209 2.530698 2.513927 3.136709 3.764707 0.000000 4.645721 2.840389 2.210116 2.673678 4.244472 3.515122 1.103781 5.469259 3.060309 3.187646 3.816296 3.916233 5.709647 6.724118 4.194044 7.089184 7.927221 8.088072 3.231230 2.529420 3.772882 3.848028 4.381561 1.787956 0.000000 4.937503 2.832568 2.200715 3.346118 4.286947 2.819699 1.108059 5.281434 3.528892 4.362748 4.627387 5.288915 5.320789 6.578541 5.406775 6.619620 7.664123 7.684576 2.638144 3.105485 3.138563 2.647442 3.848496 1.785970 1.788363 0.000000 5.015547 2.767809 3.791492 2.179397 3.935557 4.829356 3.622000 4.246587 1.097747 3.437367 2.175927 3.915822 3.649710 5.646918 3.440747 4.726616 6.395917 6.012725 2.357316 4.508649 5.674254 4.613586 5.377704 4.699909 3.359061 3.265176 0.000000 2.611127 2.765802 3.159574 2.178615 2.814571 4.453360 3.943568 3.978995 3.434796 1.096291 3.920741 2.178673 4.769132 4.763089 3.445168 6.023510 6.019624 6.564003 3.819510 2.579470 5.059353 5.188719 4.487701 4.619021 3.579688 4.740629 4.343638 0.000000 6.601219 4.744768 5.668312 3.451472 5.733553 6.985678 5.278501 6.039546 2.177385 3.920486 1.096008 3.438642 5.469655 7.298151 2.180097 6.326210 7.962166 7.536342 4.706744 6.059512 7.726331 6.956030 7.528652 6.241732 4.531787 5.155439 2.501237 5.016736 0.000000 5.026162 4.742756 5.260848 3.448660 5.034191 6.727414 5.494442 5.862505 3.914128 2.174684 3.437548 1.095996 6.281125 6.647945 2.179419 7.357219 7.675395 7.995872 5.584843 4.792855 7.280619 7.347480 6.919520 6.169451 4.685325 6.188263 5.011813 2.504299 4.346425 0.000000 4.064039 2.702151 4.160623 3.027050 2.813967 4.634232 4.852500 2.189252 2.999892 4.178194 4.130398 5.050035 1.094072 3.447783 5.036661 2.166181 3.922422 3.433882 2.109252 4.853927 5.718155 4.338032 4.668086 5.894015 5.032531 4.582057 2.634904 4.676670 4.600966 6.014948 0.000000 2.446348 4.203174 5.018360 4.965777 2.665562 4.994413 6.504807 2.163980 6.017852 5.110266 7.007725 6.242959 3.431190 1.095041 7.109764 3.919013 2.188555 3.448348 4.606202 4.945227 5.866256 5.373188 4.140284 7.182300 6.865775 6.855397 6.291411 4.628358 7.893274 6.653005 4.339796 0.000000 6.615350 5.481225 6.236773 3.944146 6.159181 7.741310 6.040806 6.693168 3.443227 3.445774 2.181728 2.182855 6.567808 7.719633 1.095777 7.489120 8.520174 8.419052 5.924548 6.176027 8.382326 8.056786 8.144805 6.858695 5.092525 6.364033 4.346472 4.350543 2.514823 2.513896 5.993619 8.051139 0.000000 5.830386 5.103584 6.537976 5.384469 4.743333 6.748080 7.309893 3.448770 5.209477 6.335360 6.028593 7.023626 2.175215 3.919716 6.892285 1.095443 3.442636 2.178801 4.512866 7.183814 7.841825 6.332496 6.554137 8.325125 7.517711 6.954150 4.788164 6.768973 6.255722 7.887042 2.489770 5.014391 7.677495 0.000000 4.870753 6.060488 7.143071 6.696926 4.682055 7.025947 8.526010 3.450820 7.396907 7.014044 8.294199 7.952794 3.924069 2.173852 8.551499 3.442574 1.095513 2.181309 6.116735 7.275965 7.976909 7.104658 6.213528 9.311653 8.880220 8.650057 7.476265 6.765462 8.981669 8.412156 5.017919 2.527287 9.397716 4.348008 0.000000 6.141182 6.391446 7.728165 6.850894 5.439365 7.719547 8.839551 3.936626 7.076109 7.492619 7.892717 8.267120 3.441350 3.438807 8.455849 2.180136 2.182658 1.095860 6.075323 8.151586 8.780399 7.484057 7.174460 9.769583 9.133590 8.681942 6.888534 7.610555 8.303625 8.925559 4.336047 4.357741 9.233931 2.510002 2.513565 0.000000 C17H18O 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 0 220.1812999999999 AuxInfo=1/0/N:6,7,15,18,11,12,16,17,9,10,13,14,3,4,8,2,5,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.1/rA:36O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s5;s4;s4;s9;s10;s8;s8;s11s12;s13;s14;s16s17;s2;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5552970 0.3040137 0.2419629 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= 10440 NPrTT= 53082 LenC2= 9585 LenP2D= 31381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.512519636130 -732.625910027743 -0.113390391614 -732.716787744855 -0.090877717111 -731.999568765076 0.717218979778 -732.773753198768 -0.774184433692 -732.838492094371 -0.064738895603 -732.840888087670 -0.002395993298 -732.841313534912 -0.000425447242 -732.841351351533 -0.000037816622 -732.841354661049 -0.000003309515 -732.841488145158 -0.000133484109 -732.841488412430 -0.000000267271 -732.841488475214 -0.000000062784 -732.841488830084 -0.000000354870 -732.841488859157 -0.000000029073 -732.841488860337 -0.000000001180 -732.841488860520 -0.000000000183 -732.841488860508 0.000000000012 -732.841488861 18 7.289179433414e+02 -4.179609633798e+03 1.479499084495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.47D+02 9.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.36D+01 1.66D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.68D-01 5.93D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 5.33D-05 6.66D-04. 68 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.43D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.65D-12 8.09D-08. 3 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 6.84D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.999 6.104 169.978 -3.359 18.757 162.291 339.683 10.362 300.612 -13.778 77.923 369.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.500S 2018-04-24T15:31:43.000+02:00 -18.75310 -9.98818 -9.92383 -9.92183 -9.92119 -9.91938 -9.91863 -9.91709 -9.91447 -9.91431 -9.90830 -9.90730 -9.90671 -9.90635 -9.90187 -9.90140 -9.87576 -9.87555 -0.94862 -0.78841 -0.78124 -0.73727 -0.69922 -0.68646 -0.68206 -0.67465 -0.63210 -0.60653 -0.57527 -0.55515 -0.54829 -0.53308 -0.51408 -0.48648 -0.46725 -0.45674 -0.43007 -0.41580 -0.41152 -0.40404 -0.39322 -0.38921 -0.38406 -0.38184 -0.37610 -0.37293 -0.35138 -0.34024 -0.33758 -0.32890 -0.32333 -0.32246 -0.31420 -0.30838 -0.30712 -0.29906 -0.28867 -0.27997 -0.27518 -0.23979 -0.23605 -0.22680 -0.22334 -0.19900 -0.09813 -0.04876 -0.03903 -0.03734 -0.00812 0.07368 0.08730 0.09210 0.09755 0.10215 0.11115 0.11664 0.12240 0.12574 0.12962 0.13113 0.13596 0.14306 0.15133 0.15533 0.16019 0.16466 0.17377 0.17868 0.18327 0.19103 0.19595 0.20139 0.20637 0.21027 0.21572 0.22616 0.23107 0.24276 0.24888 0.25051 0.26398 0.26420 0.27448 0.27760 0.27969 0.28508 0.29020 0.30283 0.30409 0.31420 0.32079 0.33261 0.33584 0.34088 0.34631 0.35240 0.35885 0.36069 0.36191 0.36922 0.37522 0.38160 0.38403 0.39558 0.40291 0.40594 0.41135 0.41417 0.41835 0.41946 0.43224 0.43958 0.44578 0.45720 0.47039 0.48064 0.48555 0.49540 0.51422 0.52458 0.52662 0.53584 0.55777 0.57636 0.58199 0.59259 0.59383 0.61306 0.61705 0.63244 0.63394 0.64557 0.66100 0.66521 0.69206 0.69902 0.71865 0.74245 0.77717 0.78817 0.81277 0.82990 0.87708 0.88621 0.90055 0.90786 0.91276 0.91941 0.95017 0.96061 0.97305 0.98161 1.00240 1.02516 1.04333 1.04501 1.06725 1.08351 1.09926 1.10041 1.12930 1.13310 1.14596 1.16038 1.17928 1.19552 1.20113 1.21188 1.28261 1.29443 1.30342 1.33466 1.36307 1.39310 1.45954 1.48511 1.52384 1.75946 22.29420 22.37340 22.50588 22.52856 22.54474 22.55913 22.57628 22.60035 22.64579 22.65714 22.67319 22.67672 22.68685 22.69826 22.71892 22.77155 22.78255 41.58138 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 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 H H H H -0.224727 -0.353995 -0.056859 0.505416 0.084759 -0.726861 -0.720351 0.309456 -0.447313 -0.384778 -0.231675 -0.235457 -0.345191 -0.357146 -0.244979 -0.253578 -0.232854 -0.226124 0.213593 0.235766 0.216029 0.198817 0.244846 0.215158 0.239962 0.197344 0.226447 0.267706 0.224833 0.225616 0.234628 0.277231 0.228360 0.230086 0.232806 0.233029 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 O C C C C C C C C C C C C C C C C C -0.224727 -0.140402 0.178907 0.505416 0.084759 -0.067169 -0.067888 0.309456 -0.220866 -0.117072 -0.006842 -0.009840 -0.110563 -0.079915 -0.016620 -0.023492 -0.000049 0.006905 0.00000 2.86099177e-01 -6.07734300e-01 -9.06990064e-01 2.09999085e+02 6.10391276e+00 1.69977954e+02 -3.35892005e+00 1.87566587e+01 1.62291320e+02 -8.3993 -6.8151 -0.0003 -0.0001 0.0004 3.6944 22.1575 24.4334 53.0487 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 22.0699 23.8164 52.9993 57.7418 82.9295 110.8913 143.4435 155.4745 194.4228 208.9987 231.6758 244.7315 280.0993 321.8338 331.5867 397.8412 405.3633 407.1615 412.4630 430.3578 475.3270 517.6946 581.8576 613.1823 615.3535 653.0684 688.8749 696.9105 707.6637 756.4776 772.2970 815.9992 834.9852 852.8266 857.6754 861.2163 920.0863 925.5863 935.4287 941.3242 958.1676 979.7087 987.4909 989.0705 990.6675 996.3733 1003.5751 1009.5610 1027.2848 1029.0875 1077.5256 1086.5569 1125.6706 1126.7597 1171.3128 1172.1368 1173.1568 1185.0433 1189.3864 1192.1959 1216.3695 1247.9612 1283.7233 1306.7486 1315.8728 1332.1251 1344.4063 1379.6619 1381.8075 1387.1874 1397.3057 1435.1985 1440.9745 1466.2674 1470.1283 1478.2305 1479.5282 1481.7350 1490.7023 1559.1193 1590.4726 1594.2545 1607.5386 1611.1691 2968.2707 2972.4096 2996.3954 3013.0029 3056.5382 3066.9188 3082.8044 3087.1094 3108.9988 3123.7661 3128.4001 3134.8524 3139.5830 3145.4091 3152.1611 3161.4985 3162.3298 3170.7291 5.3083 3.7123 3.1272 3.0747 3.8987 3.7639 6.4337 4.4146 1.8208 1.6179 1.1942 4.0880 2.8803 3.4359 5.3740 2.7755 2.8894 3.3113 2.6508 3.0634 4.7807 3.3667 4.9195 6.4136 6.4231 6.0761 4.0167 1.7573 1.7428 2.1238 2.2833 3.3040 2.9711 1.2707 1.2511 2.7524 1.1744 1.5019 2.2080 1.4731 1.4936 1.4125 1.5052 5.3349 4.3212 1.5508 2.2374 1.4063 2.1653 2.0284 1.6569 1.5981 2.0949 2.1784 1.2793 1.3057 1.1697 1.7832 1.1784 1.2320 2.3845 1.6458 1.7541 1.4341 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