Gaussian 09 GINC-KIMIK2028 CBGUSER 000182459 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11204.inp" -scrdir="/scratch/" chk=000182459.chk nprocshared=4 mem=7GB #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 000182459 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 6 29 8 30 4 6 7 10 5 11 12 8 9 13 9 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.437 0.9748 1.4382 0.9737 1.5857 1.5749 1.5563 1.5101 1.576 1.5271 1.5321 1.5579 1.5508 1.0944 1.551 1.1053 1.5532 1.1005 1.0996 1.1068 1.099 1.1045 1.0982 1.0967 1.0953 1.0958 1.0931 1.1012 1.0966 1.0928 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 9 3 3 3 8 8 15 2 2 2 5 5 7 5 5 5 6 6 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 6 7 10 7 10 10 5 11 12 11 12 12 8 9 13 9 13 13 3 9 14 9 14 14 8 15 16 15 16 16 5 7 17 7 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.3683 110.4224 100.7378 102.2956 117.0019 106.7447 113.9375 114.4966 92.7101 114.526 114.1666 113.7668 113.7432 107.6133 103.4227 102.6429 115.2883 104.708 113.6872 115.5923 113.0521 105.9448 107.5852 104.1937 112.4858 113.4846 103.2737 111.4525 111.3733 111.6334 111.6289 107.5301 107.332 112.0991 107.6895 103.9451 112.9061 112.7918 103.069 111.9449 112.8968 112.1581 110.5496 106.3559 111.1187 111.7117 111.9605 106.8611 107.0881 107.8345 111.1736 111.5381 112.4409 107.9677 105.6022 107.8241 110.5487 114.0172 110.7719 106.8059 107.3369 107.0447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 29 29 29 30 30 30 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 3 9 14 5 7 17 5 11 12 5 11 12 5 11 12 1 9 14 1 9 14 1 9 14 8 15 16 8 15 16 8 15 16 20 21 22 20 21 22 20 21 22 8 9 13 8 9 13 8 9 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 7 17 2 7 17 2 7 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 2 5 17 2 5 17 2 5 17 58.8869 172.3852 -65.9254 -176.914 69.5585 -55.0769 -55.0475 -172.7628 62.5366 54.9182 -62.797 172.5023 -179.1121 63.1726 -61.528 150.4565 35.9005 -87.4366 43.993 -70.563 166.1 -83.4021 162.0419 38.7049 -37.8197 -157.7987 82.1144 67.5298 -52.4491 -172.536 -165.406 74.615 -45.4719 -59.2691 59.9713 -178.9641 -176.3336 -57.0933 63.9713 60.3901 179.6304 -59.305 -52.6656 56.0604 -177.3845 65.6888 174.4148 -59.0301 -170.607 -61.8811 64.674 -177.9867 -57.4211 63.8468 77.0789 -162.3555 -41.0876 -49.8907 70.675 -168.0572 -167.6153 -47.279 73.533 -62.9013 57.435 178.247 64.0821 -175.5817 -54.7697 -86.8271 32.0915 154.6553 165.998 -75.0834 47.4804 38.9243 157.8429 -79.5933 -35.808 84.9204 -155.097 71.9407 -167.3309 -47.3483 -162.1673 -41.4389 78.5437 -119.8664 119.5509 1.0363 -0.3733 -120.9559 120.5294 122.3116 1.7289 -116.7858 119.2115 3.6094 -119.0298 -120.9337 123.4642 0.825 -0.5472 -116.1493 121.2115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5771 LenP2D= 20422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.31D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00350 0.00371 0.00523 0.00700 0.00938 0.01182 0.02330 0.02624 0.02998 0.03301 0.03659 0.03992 0.04365 0.04732 0.04911 0.05068 0.05151 0.05188 0.05333 0.05441 0.05585 0.05622 0.05669 0.05694 0.05703 0.05844 0.06081 0.06438 0.06689 0.06891 0.06978 0.07426 0.07774 0.08527 0.09546 0.10350 0.10934 0.11831 0.12647 0.14421 0.15419 0.15927 0.15985 0.16000 0.16000 0.16005 0.16024 0.16040 0.16056 0.16428 0.16435 0.17828 0.22174 0.22855 0.24432 0.25303 0.25731 0.27201 0.27725 0.28472 0.29410 0.30188 0.31597 0.32916 0.33093 0.33252 0.33673 0.33787 0.33886 0.33903 0.34022 0.34054 0.34093 0.34134 0.34188 0.34312 0.34431 0.34629 0.35784 0.39952 0.41620 0.51558 0.52573 RFO step: Lambda=-1.66603146D-07. 1 2 3 0.00220841 0.00000526 0.00000000 0.00000506 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78726 1.87216 2.79584 1.87195 3.00462 2.96993 2.95392 2.89328 2.97710 2.92477 2.93332 2.92988 2.94906 2.08179 2.94628 2.09660 2.96254 2.08567 2.08797 2.09550 2.08390 2.08611 2.08897 2.09207 2.09473 2.09089 2.09278 2.07785 2.09044 2.08370 2.09157 1.89938 1.88952 1.75902 1.78120 2.05141 1.85592 1.98966 1.99712 1.62176 1.98865 2.00012 2.00819 1.98229 1.86149 1.81751 1.78474 2.03181 1.83624 1.96718 2.00300 2.00105 1.89508 1.89411 1.81018 1.90887 1.95484 1.81794 1.93363 1.92385 1.95894 1.92765 1.90100 1.92131 1.98985 1.89241 1.79465 1.92510 1.93909 1.80520 1.95094 1.96714 1.95141 1.91269 1.87718 1.94239 1.94636 1.94451 1.88238 1.86674 1.87784 1.91627 1.92607 1.97088 1.87416 1.86394 1.90911 1.91264 1.99683 1.92526 1.87403 1.86999 1.88026 1.24040 -3.02805 -0.89923 -3.01332 1.26384 -0.90598 -0.97629 -3.05541 1.07681 0.93449 -1.14463 2.98759 3.13415 1.05504 -1.09593 2.70706 0.64370 -1.44449 0.85519 -1.20817 2.98682 -1.36186 2.85796 0.76977 -0.62186 -2.73168 1.44610 1.21402 -0.89580 -3.00121 -2.85659 1.31678 -0.78863 -1.05110 1.05177 -3.13287 -3.10341 -1.00054 1.09801 1.03811 3.14098 -1.04366 -0.93815 0.97060 -3.11502 1.12467 3.03342 -1.05221 -3.00620 -1.09745 1.10011 3.07801 -1.14262 1.00011 1.23471 -2.98592 -0.84319 -0.98057 1.08199 -3.05846 -3.03545 -0.93001 1.19300 -1.20069 0.90475 3.02776 1.02992 3.13536 -1.02482 -1.53382 0.59271 2.66178 2.87874 -1.27792 0.79115 0.68387 2.81040 -1.40371 -0.60838 1.49379 -2.67254 1.28610 -2.89492 -0.77807 -2.82462 -0.72246 1.39440 -2.16237 2.01896 -0.06073 -0.02707 -2.12892 2.07458 2.02946 -0.07239 -2.15208 2.10367 0.02429 -2.03494 -2.08670 2.11711 0.05787 0.03832 -2.04106 2.18289 -0.00007 0.00006 -0.00009 0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00024 0.00010 -0.00031 0.00013 -0.00006 0.00035 -0.00014 0.00003 0.00036 -0.00022 0.00003 0.00003 -0.00036 0.00006 0.00003 0.00006 0.00019 0.00011 0.00010 0.00009 0.00005 0.00006 0.00008 0.00012 0.00010 0.00006 0.00019 0.00003 0.00011 0.00007 0.00017 -0.00023 -0.00002 -0.00008 0.00013 0.00014 -0.00001 -0.00015 -0.00002 -0.00009 -0.00015 0.00026 0.00026 -0.00019 -0.00008 -0.00007 0.00003 -0.00013 0.00023 -0.00012 0.00009 0.00018 0.00045 0.00024 -0.00012 -0.00066 -0.00011 0.00007 0.00007 0.00021 -0.00022 0.00018 -0.00029 0.00018 0.00028 0.00027 -0.00012 -0.00024 -0.00042 0.00012 0.00008 0.00002 -0.00004 -0.00018 -0.00001 0.00015 -0.00006 -0.00001 0.00000 -0.00006 -0.00002 0.00018 -0.00005 0.00027 -0.00013 0.00004 -0.00032 -0.00004 0.00010 0.00008 0.00000 -0.00013 -0.00002 -0.00247 -0.00221 -0.00193 0.00022 0.00008 0.00021 -0.00008 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-0.00018 0.00001 0.00008 0.00006 -0.00011 -0.00004 -0.00006 -0.00292 -0.00294 -0.00288 -0.00307 -0.00309 -0.00302 -0.00283 -0.00285 -0.00279 -0.00309 -0.00323 -0.00317 -0.00319 -0.00333 -0.00327 -0.00335 -0.00348 -0.00343 0.00111 0.00097 0.00094 0.00112 0.00098 0.00095 0.00102 0.00088 0.00084 0.00080 0.00076 0.00070 0.00076 0.00073 0.00066 0.00087 0.00084 0.00077 -0.00101 -0.00115 -0.00107 -0.00109 -0.00123 -0.00115 -0.00106 -0.00120 -0.00112 -0.00146 -0.00128 -0.00130 -0.00137 -0.00119 -0.00120 -0.00144 -0.00125 -0.00127 -0.00040 0.00012 -0.00045 0.00010 -0.00011 0.00019 -0.00014 0.00007 0.00017 -0.00014 0.00005 -0.00005 -0.00027 0.00007 0.00001 0.00010 0.00023 0.00010 0.00005 0.00010 0.00000 0.00006 0.00003 0.00008 0.00008 0.00001 0.00017 0.00000 0.00007 0.00004 0.00009 -0.00033 -0.00006 -0.00037 0.00044 0.00013 -0.00001 -0.00010 -0.00008 -0.00004 0.00005 0.00018 0.00021 -0.00037 -0.00002 -0.00012 0.00001 -0.00018 0.00031 -0.00010 0.00012 0.00023 0.00029 0.00041 -0.00022 -0.00055 -0.00020 0.00012 0.00009 0.00020 -0.00014 0.00010 -0.00034 0.00008 0.00024 0.00043 -0.00018 -0.00018 -0.00043 0.00019 0.00022 -0.00010 -0.00017 -0.00008 -0.00007 0.00000 0.00004 0.00002 0.00003 -0.00008 -0.00001 0.00014 -0.00019 0.00052 -0.00006 -0.00010 -0.00033 -0.00009 -0.00004 0.00017 -0.00001 -0.00009 0.00005 -0.00376 -0.00370 -0.00352 0.00022 0.00025 0.00032 -0.00064 -0.00088 -0.00104 -0.00064 -0.00087 -0.00104 -0.00031 -0.00054 -0.00071 0.00155 0.00122 0.00183 0.00121 0.00088 0.00149 0.00139 0.00106 0.00167 0.00144 0.00149 0.00172 0.00119 0.00124 0.00147 0.00100 0.00105 0.00128 0.00233 0.00239 0.00242 0.00282 0.00288 0.00291 0.00298 0.00304 0.00307 -0.00040 -0.00010 -0.00005 -0.00031 0.00000 0.00004 -0.00048 -0.00017 -0.00013 -0.00582 -0.00592 -0.00613 -0.00592 -0.00602 -0.00622 -0.00556 -0.00566 -0.00587 -0.00488 -0.00498 -0.00482 -0.00505 -0.00515 -0.00499 -0.00505 -0.00516 -0.00500 0.00112 0.00133 0.00064 0.00104 0.00126 0.00057 0.00074 0.00095 0.00026 0.00092 0.00095 0.00095 0.00089 0.00092 0.00092 0.00107 0.00110 0.00110 -0.00156 -0.00185 -0.00161 -0.00126 -0.00155 -0.00132 -0.00214 -0.00243 -0.00219 -0.00161 -0.00172 -0.00120 -0.00151 -0.00161 -0.00109 -0.00197 -0.00207 -0.00156 2.78686 1.87229 2.79539 1.87205 3.00451 2.97013 2.95378 2.89335 2.97727 2.92462 2.93337 2.92983 2.94879 2.08186 2.94629 2.09671 2.96277 2.08578 2.08802 2.09560 2.08390 2.08617 2.08900 2.09214 2.09482 2.09090 2.09295 2.07785 2.09051 2.08374 2.09166 1.89905 1.88946 1.75865 1.78164 2.05153 1.85591 1.98956 1.99704 1.62171 1.98870 2.00030 2.00841 1.98192 1.86147 1.81739 1.78475 2.03163 1.83655 1.96708 2.00312 2.00129 1.89537 1.89453 1.80996 1.90832 1.95465 1.81806 1.93372 1.92405 1.95880 1.92775 1.90066 1.92139 1.99009 1.89284 1.79448 1.92491 1.93866 1.80539 1.95117 1.96704 1.95124 1.91261 1.87712 1.94239 1.94640 1.94453 1.88240 1.86666 1.87783 1.91641 1.92588 1.97140 1.87411 1.86385 1.90878 1.91255 1.99679 1.92543 1.87402 1.86990 1.88030 1.23664 -3.03176 -0.90274 -3.01310 1.26409 -0.90566 -0.97694 -3.05628 1.07577 0.93384 -1.14550 2.98655 3.13384 1.05449 -1.09664 2.70861 0.64492 -1.44266 0.85640 -1.20729 2.98832 -1.36048 2.85902 0.77144 -0.62042 -2.73019 1.44782 1.21521 -0.89456 -2.99974 -2.85559 1.31783 -0.78735 -1.04877 1.05416 -3.13045 -3.10059 -0.99766 1.10092 1.04109 -3.13917 -1.04059 -0.93855 0.97050 -3.11508 1.12436 3.03341 -1.05217 -3.00668 -1.09763 1.09998 3.07219 -1.14854 0.99398 1.22879 -2.99194 -0.84942 -0.98613 1.07633 -3.06433 -3.04033 -0.93499 1.18818 -1.20573 0.89960 3.02277 1.02486 3.13020 -1.02982 -1.53271 0.59404 2.66242 2.87978 -1.27666 0.79172 0.68461 2.81135 -1.40345 -0.60745 1.49474 -2.67159 1.28699 -2.89400 -0.77715 -2.82355 -0.72136 1.39550 -2.16393 2.01711 -0.06234 -0.02833 -2.13047 2.07326 2.02732 -0.07482 -2.15427 2.10206 0.02258 -2.03614 -2.08820 2.11550 0.05678 0.03635 -2.04313 2.18134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.009960 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.178529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 6 29 8 30 4 6 7 10 5 11 12 8 9 13 9 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.475 0.9907 1.4795 0.9906 1.59 1.5716 1.5631 1.5311 1.5754 1.5477 1.5522 1.5504 1.5606 1.1016 1.5591 1.1095 1.5677 1.1037 1.1049 1.1089 1.1028 1.1039 1.1054 1.1071 1.1085 1.1065 1.1075 1.0995 1.1062 1.1026 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 9 3 3 3 8 8 15 2 2 2 5 5 7 5 5 5 6 6 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 6 7 10 7 10 10 5 11 12 11 12 12 8 9 13 9 13 13 3 9 14 9 14 14 8 15 16 15 16 16 5 7 17 7 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.8266 108.2615 100.7844 102.0554 117.537 106.3364 113.9991 114.4268 92.9198 113.9415 114.5983 115.0611 113.5769 106.6557 104.1359 102.2579 116.414 105.2087 112.7112 114.7635 114.652 108.5803 108.5248 103.7155 109.3701 112.0043 104.1602 110.7891 110.2286 112.239 110.4464 108.9191 110.0829 114.0101 108.427 102.8261 110.2999 111.1017 103.4304 111.7809 112.709 111.8075 109.5889 107.5546 111.2909 111.5184 111.412 107.8522 106.9563 107.5926 109.7942 110.3559 112.9231 107.3817 106.7961 109.384 109.5863 114.4099 110.3094 107.3739 107.1423 107.7308 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 29 29 29 30 30 30 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 3 9 14 5 7 17 5 11 12 5 11 12 5 11 12 1 9 14 1 9 14 1 9 14 8 15 16 8 15 16 8 15 16 20 21 22 20 21 22 20 21 22 8 9 13 8 9 13 8 9 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 7 17 2 7 17 2 7 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 2 5 17 2 5 17 2 5 71.0698 -173.4946 -51.5219 -172.6507 72.4129 -51.9088 -55.9375 -175.062 61.6966 53.5421 -65.5824 171.1762 179.5737 60.4492 -62.7922 155.1031 36.8814 -82.7632 48.9987 -69.223 171.1324 -78.029 163.7493 44.1047 -35.6297 -156.5135 82.8555 69.5581 -51.3257 -171.9567 -163.6703 75.4459 -45.1851 -60.2237 60.2619 -179.5003 -177.812 -57.3265 62.9113 59.4792 -180.0352 -59.7975 -53.7522 55.6111 -178.4778 64.4387 173.802 -60.2869 -172.2427 -62.8795 63.0316 176.357 -65.4673 57.3021 70.7435 -171.0808 -48.3113 -56.1823 61.9934 -175.2371 -173.9185 -53.2856 68.3537 -68.7943 51.8386 173.4779 59.0099 179.6428 -58.7179 -87.8816 33.9597 152.5086 164.9396 -73.2192 45.3298 39.1829 161.0241 -80.4269 -34.8575 85.5877 -153.1255 73.6879 -165.8668 -44.5801 -161.8389 -41.3937 79.8931 -123.8949 115.678 -3.4793 -1.551 -121.9781 118.8646 116.2794 -4.1478 -123.3051 120.5315 1.3918 -116.5936 -119.559 121.3013 3.3159 2.1956 -116.9441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738438 0.000000 2.513542 3.471343 0.000000 3.698652 3.087782 1.585734 0.000000 3.397610 2.414591 2.287933 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2.858864 3.060777 4.887684 5.037408 4.874104 1.779174 1.787783 0.000000 5.909239 3.359231 3.578814 2.186208 2.974422 4.617443 3.942972 3.611536 4.324925 4.268447 1.106452 2.678850 2.927173 4.970334 5.042628 3.836514 4.651749 4.616423 5.188312 4.005482 4.510746 5.303357 0.000000 5.489183 4.001420 2.929804 2.194159 3.578227 4.294456 3.534956 3.947096 4.623868 2.983343 1.107452 2.737454 4.032732 4.532015 4.552447 3.214501 5.043406 5.062812 5.543431 2.448447 3.222522 4.016494 1.784039 0.000000 5.233465 2.301385 2.901386 2.220388 2.850767 4.244149 2.676031 2.674240 4.219014 3.568987 1.099549 3.478436 3.220763 4.878557 3.747726 2.243547 3.762404 4.896181 4.884901 3.156301 4.219181 4.404263 1.770976 1.801045 0.000000 5.347919 4.771447 3.585305 2.187333 2.932796 3.880208 4.626185 4.314398 3.512661 4.306749 2.700863 1.106212 2.890207 3.765925 5.547889 5.017710 5.124901 3.237817 4.557484 4.560754 4.057401 5.338858 2.418208 3.071424 3.706760 0.000000 4.028454 5.187373 2.913799 2.244984 2.874163 2.615164 4.249039 4.235245 2.616994 3.586472 3.492057 1.102644 3.281454 2.165355 4.907488 4.912331 4.847340 2.222201 3.684859 4.241284 3.177532 4.423759 3.718079 3.770172 4.398517 1.779883 0.000000 4.914164 5.298513 2.968372 2.197073 3.567577 3.506789 4.341095 4.651642 3.890040 3.056314 2.709645 1.106810 4.019849 3.151032 5.168555 4.620995 5.539036 3.836641 4.986937 3.301858 2.527522 4.093449 2.993483 2.490946 3.757061 1.780586 1.784432 0.000000 0.990706 5.621156 2.837949 4.236235 4.281726 2.024868 3.292809 4.218327 3.326818 3.081569 5.466587 4.800825 5.319161 2.317039 2.755388 4.134542 4.220718 3.975319 3.408120 4.087349 3.428592 2.584122 6.372059 5.684932 5.634685 5.816722 4.417515 5.086533 0.000000 5.265550 0.990593 4.129650 4.018877 3.333981 4.908530 2.831226 2.022046 4.461422 5.236307 3.831043 5.505822 3.552172 5.931123 3.332579 2.693974 2.313445 5.384121 4.443795 5.140327 6.153984 5.625108 4.237488 4.698220 2.948652 5.737774 6.060046 6.150421 5.896611 0.000000 1.1437154 0.9449480 0.7955963 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= 154 154 154 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5759 LenP2D= 20340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.240565961729 -541.319271014032 -0.078705052303 -541.562877834677 -0.243606820645 -541.568380426255 -0.005502591578 -541.570966929431 -0.002586503175 -541.571095923005 -0.000128993574 -541.571099857947 -0.000003934942 -541.571387512871 -0.000287654924 -541.571388231262 -0.000000718391 -541.571388175523 0.000000055739 -541.571388311790 -0.000000136267 -541.571388313506 -0.000000001716 -541.571388313655 -0.000000000149 -541.571388313651 0.000000000004 -541.571388313674 -0.000000000023 -541.571388314 15 5.393165594274e+02 -2.919109426748e+03 1.010336881702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29204323e-01 -1.39535874e-01 6.51934068e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009598895 0.021994980 -0.002057638 -0.025472969 -0.003958249 -0.005148211 -0.002152085 -0.002630737 -0.006027277 0.001604347 0.010187561 -0.001377172 0.007656109 0.002513205 0.004655082 -0.007263429 0.000366831 -0.001931672 0.009599866 0.002413129 -0.002493707 0.000967342 -0.003184567 -0.005667337 -0.002457490 -0.003380787 -0.007714464 -0.001396056 -0.005763198 0.002845260 -0.008103314 0.006563373 0.007946958 0.002997693 -0.001275388 -0.003012089 -0.003473942 0.002593735 -0.002615001 -0.002984715 -0.006224901 -0.000128486 0.002388513 0.000986871 0.000455949 -0.003211941 -0.002977111 0.000630869 0.006355098 -0.001187199 -0.002657013 0.000264314 -0.002979521 -0.001969452 0.000683282 -0.000477700 0.002635172 -0.003198626 -0.000818346 0.004091923 0.003866777 -0.004562977 -0.002845530 0.005982209 0.003518595 0.004901129 -0.002699008 -0.004171105 -0.005314075 0.002788652 -0.008580579 0.004696519 0.001067526 -0.000777656 -0.000635694 -0.005188586 -0.001246291 -0.003404370 0.006123498 0.001228358 -0.003236390 -0.000104074 -0.005508899 0.004236275 0.008688522 -0.003468394 0.011466174 -0.002926409 0.010806967 0.009674268 0.025472969 0.005847025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.578740513653 -541.578761144211 -0.000020630558 -541.578760443607 0.000000700604 -541.578761409386 -0.000000965779 -541.578761413722 -0.000000004336 -541.578761414413 -0.000000000691 -541.578761414427 -0.000000000014 -541.578761414416 0.000000000011 -541.578761414 8 5.388019336744e+02 -2.900004014273e+03 1.001108935187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.756207 -18.749857 -9.942598 -9.939671 -9.905150 -9.904217 -9.892424 -9.886904 -9.885323 -9.881592 -9.877892 -9.864393 -0.922610 -0.915714 -0.789486 -0.681952 -0.678973 -0.659403 -0.601393 -0.598159 -0.562248 -0.537745 -0.474687 -0.460565 -0.459056 -0.445870 -0.424666 -0.403711 -0.379209 -0.372842 -0.363646 -0.346202 -0.340761 -0.339537 -0.323446 -0.322594 -0.316001 -0.305695 -0.302690 -0.286115 -0.282516 -0.268848 -0.265058 -0.255243 -0.240739 -0.209848 -0.206563 0.035606 0.044317 0.077907 0.081181 0.095495 0.107165 0.115813 0.122507 0.127934 0.128781 0.132192 0.141771 0.143187 0.151543 0.157587 0.168236 0.173241 0.179735 0.182509 0.189463 0.194070 0.207316 0.212724 0.226768 0.230050 0.233134 0.246514 0.250725 0.267806 0.270061 0.296354 0.302322 0.307011 0.317068 0.324171 0.336867 0.349348 0.357100 0.364428 0.374772 0.399578 0.411500 0.416614 0.423168 0.432151 0.443792 0.466844 0.478688 0.486275 0.505625 0.506715 0.521927 0.531945 0.551215 0.554773 0.585601 0.622127 0.636013 0.652296 0.669945 0.724839 0.747719 0.762093 0.819737 0.837132 0.853037 0.867377 0.890074 0.920890 0.937784 0.972936 0.986452 1.001848 1.016523 1.036598 1.059116 1.067453 1.085384 1.094058 1.108809 1.124928 1.150482 1.175243 1.182461 1.194307 1.205927 1.214671 1.256901 1.260890 1.289604 1.318991 1.348134 1.376436 1.479267 1.512493 1.759013 1.803398 22.437704 22.580987 22.610717 22.626233 22.651685 22.675047 22.685776 22.692886 22.710680 22.716147 41.538894 41.565460 29.118242 29.117923 15.959975 15.960235 15.959988 15.958290 15.957210 15.956495 15.956052 15.956002 15.956107 15.955782 2.507056 2.530354 1.379538 1.375138 1.401535 1.528222 1.422810 1.441700 1.370139 1.588822 1.445967 1.402844 1.255742 1.409295 1.105503 1.226497 1.157228 1.100663 1.134240 1.111784 1.195412 1.069242 1.329646 1.278840 1.271253 1.426527 1.437906 1.535954 1.450563 1.519265 1.611693 1.725653 1.516056 2.107538 2.218041 1.357133 1.425853 1.282096 1.215587 1.224992 1.255231 1.257237 1.460846 1.241038 1.523758 1.185898 1.262151 1.184810 1.169021 1.207841 1.329369 1.390279 1.295876 1.166683 1.128546 1.254474 1.494859 1.384337 1.289525 1.519060 1.234717 1.552160 1.496270 1.632981 1.486181 1.264153 1.637711 1.727069 1.735865 1.720728 1.818890 1.456551 1.792574 1.741434 2.195540 2.445658 2.173265 1.899163 1.994991 2.050557 2.348735 2.558033 2.251151 1.903775 2.249236 1.862183 2.295195 1.889938 2.007926 1.759496 2.063703 1.895521 1.908429 2.076096 2.334196 2.191715 2.438696 2.375952 2.699821 2.694741 2.726408 3.043373 2.824481 2.965263 3.138828 3.031173 2.906817 2.854929 3.002088 2.842378 2.890969 3.022092 2.762018 2.713120 2.752807 2.883433 2.827128 2.657859 2.833782 2.772224 2.705419 2.707405 2.837436 3.004444 2.719597 2.799342 2.704807 3.138621 3.081209 3.145238 4.963875 5.018002 57.417985 57.407754 57.396102 57.412738 57.403214 57.400467 57.392911 57.393224 57.380411 57.384454 105.846317 105.845345 5.388019336744D+02 PT1456.300S 2017-10-17T04:03:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H 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0.00208 0.00579 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85942 0.94586 0.92427 1.13265 1.11568 1.18388 0.35376 0.40718 0.40459 1.13236 0.85941 0.94505 0.92273 1.02926 1.17721 1.22707 0.33953 0.37886 0.43866 1.17441 0.81391 0.72015 0.52385 0.85096 0.85341 0.85533 -0.03944 -0.03014 -0.03079 1.17443 0.81396 0.72060 0.51390 0.85135 0.85109 0.84344 -0.02880 -0.07487 0.00454 1.17437 0.81400 0.72439 0.60279 0.88119 0.84347 0.88128 0.14619 0.00471 0.16002 1.17449 0.81400 0.73618 0.60167 0.84823 0.80445 0.86872 0.14701 0.11285 0.08300 1.17430 0.81411 0.72023 0.64992 0.90119 0.88085 0.87892 0.20636 0.14321 0.17639 1.17450 0.81400 0.74046 0.57890 0.70309 0.93367 0.88355 -0.01462 0.20242 0.10738 1.17429 0.81416 0.72158 0.63885 0.84883 0.92515 0.88884 0.07984 0.26879 0.18944 1.17422 0.81426 0.72143 0.73011 0.91319 0.90250 0.90260 0.24897 0.19914 0.20813 1.17423 0.81423 0.72166 0.72463 0.88274 0.92305 0.90872 0.16309 0.23248 0.22501 1.17424 0.81424 0.72197 0.72345 0.91720 0.88825 0.90298 0.24636 0.18395 0.21001 0.51651 0.22036 0.52067 0.24696 0.51157 0.26770 0.51174 0.25607 0.52030 0.27068 0.51669 0.23962 0.51081 0.24948 0.51026 0.25978 0.51058 0.27256 0.51019 0.28940 0.51017 0.28148 0.51149 0.29491 0.50957 0.22015 0.51032 0.27145 0.51614 0.25601 0.51062 0.27713 0.49080 0.17841 0.49107 0.17860 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.459668 -0.450144 0.308353 0.330364 -0.232410 -0.190614 -0.545479 -0.123345 -0.549770 -0.814534 -0.769859 -0.782649 0.263136 0.232372 0.220728 0.232188 0.209028 0.243690 0.239710 0.229958 0.216859 0.200407 0.208341 0.193600 0.270280 0.218235 0.227846 0.212251 0.330794 0.330332 0.00000 4.53326026e-01 -2.23665334e-01 4.99808538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1522 -0.5685 1.2704 1.8069 -77.3209 -73.1875 -71.5509 -5.1231 0.9001 3.4192 -3.3012 0.8323 2.4689 -5.1231 0.9001 3.4192 26.1792 27.2054 -7.2997 -16.5421 0.6054 15.1830 -1.1073 9.2137 4.9023 -3.9332 -967.0798 -811.3937 -588.7464 -19.0836 23.9206 -45.8225 11.1273 -5.5560 7.3900 -299.2845 -241.0096 -233.7755 42.0765 -14.9422 -0.2267 0 -541.5787614 6.049E-9 3.208E-5 -2.4543441,0.618778,1.8355661,-3.8088951,0.669236,2.5421024 C01 [X(C10H18O2)] 0.453326 -0.2236653 0.4998085 @ -0.000025077 0.000002434 -0.000102978 0.000073511 -0.000038928 -0.000046034 -0.000047376 0.000017343 -0.000014863 0.000063393 0.000037320 -0.000023472 0.000042722 0.000003449 0.000028206 0.000023936 0.000018479 0.000069450 0.000061597 -0.000000263 0.000028123 -0.000114740 -0.000006742 -0.000014742 -0.000008587 -0.000035390 -0.000007269 -0.000020881 -0.000034787 0.000016407 -0.000057741 0.000038654 -0.000018020 0.000021493 -0.000022617 -0.000031997 0.000009789 0.000003179 -0.000007574 -0.000006409 -0.000019850 -0.000014163 -0.000023403 0.000004356 0.000016986 -0.000000323 -0.000013037 0.000007651 0.000024850 0.000012574 0.000011295 0.000037931 0.000008550 0.000027720 -0.000003512 0.000010602 0.000016726 -0.000004039 0.000003084 -0.000019276 -0.000004585 0.000011369 -0.000000897 -0.000024943 -0.000009601 0.000020794 0.000004711 0.000015862 -0.000011944 -0.000004394 -0.000011765 -0.000037897 -0.000005421 -0.000024512 -0.000015476 0.000000980 0.000018585 0.000008835 -0.000010806 0.000020142 0.000003293 0.000003346 0.000014119 -0.000013678 -0.000022761 -0.000050850 0.000103732 0.000016738 0.000028242 0.000021063 152.1058 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182459 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11807.inp" -scrdir="/scratch/" chk=000182459-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182459 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000270 0.000061 0.068226 0.019394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.221761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.5143540929 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.946991 0.000000 2.565003 3.566255 0.000000 3.769196 3.174433 1.589979 0.000000 3.513547 2.483555 2.294590 1.575414 0.000000 1.474955 4.344979 1.571620 2.435808 2.448764 0.000000 2.882212 2.556199 1.563147 2.451456 2.437353 2.509069 0.000000 3.489898 1.479495 2.469843 2.465523 1.550424 2.947851 1.567710 0.000000 2.464095 3.785524 2.462264 2.441575 1.560575 1.559105 2.932802 2.471575 0.000000 3.296836 4.777415 1.531059 2.668909 3.774350 2.602207 2.601336 3.869927 3.859070 0.000000 5.088237 3.031368 2.630723 1.547719 2.634960 3.879017 3.004098 3.036009 3.886893 3.242008 0.000000 4.424393 4.604507 2.644270 1.552248 2.616802 2.951446 3.893542 3.892746 2.959793 3.278683 2.486380 0.000000 4.501655 2.635069 3.351793 2.289028 1.101638 3.444897 3.421572 2.221777 2.255936 4.778788 2.995338 2.990118 0.000000 2.108615 5.299360 2.203988 2.850932 3.194927 1.109474 3.479820 3.967075 2.226647 2.741325 4.301916 2.780270 4.070470 0.000000 2.432168 3.305623 2.210482 3.414029 3.218821 2.672017 1.103691 2.232838 3.279074 2.997144 4.096136 4.737774 4.216588 3.670395 0.000000 3.882060 2.575576 2.204228 2.877077 3.171084 3.484944 1.104908 2.211051 3.947872 2.761996 2.848844 4.350913 4.024607 4.344754 1.797150 0.000000 3.386649 2.110858 3.207912 3.408268 2.196906 3.234294 2.222410 1.108893 2.577620 4.617028 4.133610 4.706453 2.708247 4.308776 2.385431 2.984819 0.000000 3.192300 4.624967 3.243030 2.913012 2.220042 2.219071 3.969100 3.450525 1.102752 4.490838 4.372143 2.858498 2.534391 2.385619 4.355554 4.937150 3.563022 0.000000 2.426860 3.944085 3.200689 3.404704 2.232529 2.191697 3.237016 2.614146 1.103923 4.598891 4.743956 4.059734 2.770165 2.968716 3.292632 4.306482 2.231528 1.780182 0.000000 4.275351 4.732305 2.189800 2.953296 4.200561 3.562467 2.871937 4.142259 4.630726 1.105435 2.957376 3.671798 5.114869 3.777229 3.419276 2.591770 5.020637 5.293642 5.383695 0.000000 3.712240 5.587584 2.193902 2.957806 4.210207 2.857118 3.562667 4.646033 4.127016 1.107075 3.629308 3.002992 5.133941 2.548261 3.975569 3.805290 5.392352 4.507997 4.987454 1.788280 0.000000 3.075336 5.324932 2.193638 3.618796 4.474695 2.899539 2.877552 4.326565 4.329254 1.108485 4.243877 4.280398 5.543992 3.074320 2.858864 3.060777 4.887685 5.037409 4.874104 1.779174 1.787784 0.000000 5.909239 3.359231 3.578815 2.186208 2.974422 4.617444 3.942972 3.611536 4.324925 4.268448 1.106452 2.678851 2.927173 4.970335 5.042629 3.836513 4.651749 4.616424 5.188312 4.005482 4.510747 5.303357 0.000000 5.489184 4.001421 2.929805 2.194159 3.578227 4.294457 3.534956 3.947096 4.623868 2.983343 1.107452 2.737455 4.032732 4.532015 4.552448 3.214501 5.043406 5.062813 5.543431 2.448448 3.222523 4.016495 1.784039 0.000000 5.233465 2.301386 2.901387 2.220388 2.850766 4.244149 2.676031 2.674240 4.219014 3.568987 1.099549 3.478436 3.220763 4.878557 3.747727 2.243547 3.762404 4.896181 4.884900 3.156301 4.219182 4.404263 1.770975 1.801044 0.000000 5.347920 4.771448 3.585306 2.187333 2.932797 3.880209 4.626186 4.314399 3.512661 4.306750 2.700863 1.106213 2.890208 3.765926 5.547890 5.017711 5.124902 3.237818 4.557484 4.560755 4.057402 5.338859 2.418208 3.071425 3.706760 0.000000 4.028454 5.187374 2.913799 2.244984 2.874163 2.615164 4.249040 4.235246 2.616994 3.586472 3.492057 1.102644 3.281455 2.165355 4.907489 4.912332 4.847340 2.222201 3.684858 4.241284 3.177532 4.423759 3.718080 3.770172 4.398516 1.779883 0.000000 4.914163 5.298513 2.968372 2.197072 3.567577 3.506789 4.341094 4.651641 3.890040 3.056314 2.709645 1.106810 4.019849 3.151031 5.168555 4.620994 5.539036 3.836641 4.986936 3.301858 2.527521 4.093448 2.993483 2.490947 3.757060 1.780587 1.784432 0.000000 0.990706 5.621156 2.837948 4.236235 4.281726 2.024868 3.292809 4.218327 3.326818 3.081568 5.466586 4.800824 5.319162 2.317040 2.755387 4.134542 4.220718 3.975320 3.408120 4.087348 3.428591 2.584122 6.372059 5.684932 5.634684 5.816722 4.417514 5.086532 0.000000 5.265550 0.990592 4.129650 4.018877 3.333981 4.908530 2.831226 2.022046 4.461421 5.236307 3.831043 5.505822 3.552172 5.931123 3.332580 2.693974 2.313445 5.384121 4.443795 5.140326 6.153984 5.625108 4.237488 4.698220 2.948652 5.737774 6.060046 6.150421 5.896611 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,10,9,7,5,8,6,4,3,2,1/E:(1,2)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5s7;s5s6;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1437152 0.9449479 0.7955962 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= 5886 NPrTT= 29226 LenC2= 5759 LenP2D= 20340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.264428633247 -541.337425657064 -0.072997023817 -541.569208996683 -0.231783339619 -541.575078376389 -0.005869379706 -541.578330889063 -0.003252512675 -541.578496564352 -0.000165675289 -541.578500207295 -0.000003642943 -541.578718155694 -0.000217948399 -541.578718691995 -0.000000536301 -541.578718654587 0.000000037408 -541.578718754338 -0.000000099751 -541.578718756250 -0.000000001912 -541.578718756377 -0.000000000127 -541.578718756393 -0.000000000016 -541.578718756389 0.000000000004 -541.578718756 15 5.388020946340e+02 -2.900004182795e+03 1.001109015312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931957. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.72D+01 1.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 8.07D+00 3.56D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.59D-02 1.06D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.39D-06 2.14D-04. 41 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.50D-10 8.88D-07. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 4.80D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.303 -0.063 109.266 -1.041 -1.400 103.213 177.103 2.170 175.417 -2.190 -2.908 167.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1509.600S 2017-10-17T04:10:23.000+02:00 -18.75621 -18.74986 -9.94259 -9.93967 -9.90514 -9.90421 -9.89242 -9.88690 -9.88532 -9.88159 -9.87790 -9.86439 -0.92261 -0.91572 -0.78948 -0.68195 -0.67897 -0.65940 -0.60139 -0.59816 -0.56225 -0.53774 -0.47468 -0.46056 -0.45905 -0.44587 -0.42466 -0.40370 -0.37921 -0.37284 -0.36365 -0.34621 -0.34076 -0.33954 -0.32345 -0.32260 -0.31600 -0.30569 -0.30269 -0.28612 -0.28251 -0.26885 -0.26506 -0.25524 -0.24073 -0.20984 -0.20656 0.03561 0.04432 0.07790 0.08118 0.09550 0.10717 0.11581 0.12251 0.12793 0.12878 0.13219 0.14177 0.14318 0.15154 0.15759 0.16824 0.17325 0.17974 0.18251 0.18947 0.19407 0.20731 0.21272 0.22677 0.23005 0.23313 0.24651 0.25072 0.26781 0.27006 0.29635 0.30232 0.30701 0.31707 0.32417 0.33687 0.34935 0.35711 0.36442 0.37477 0.39958 0.41150 0.41662 0.42316 0.43216 0.44379 0.46684 0.47869 0.48628 0.50562 0.50671 0.52195 0.53196 0.55121 0.55479 0.58562 0.62214 0.63600 0.65231 0.66995 0.72486 0.74770 0.76210 0.81974 0.83713 0.85303 0.86738 0.89008 0.92089 0.93778 0.97294 0.98645 1.00185 1.01652 1.03660 1.05913 1.06745 1.08539 1.09406 1.10881 1.12493 1.15048 1.17524 1.18248 1.19431 1.20593 1.21467 1.25690 1.26090 1.28962 1.31900 1.34813 1.37643 1.47927 1.51251 1.75902 1.80340 22.43771 22.58099 22.61072 22.62624 22.65169 22.67504 22.68578 22.69289 22.71069 22.71616 41.53889 41.56546 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.459681 -0.450154 0.308463 0.330590 -0.232601 -0.190614 -0.545477 -0.123267 -0.549760 -0.814628 -0.769962 -0.782708 0.263169 0.232382 0.220711 0.232157 0.209018 0.243693 0.239713 0.229956 0.216874 0.200422 0.208347 0.193589 0.270274 0.218243 0.227870 0.212245 0.330799 0.330334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.128882 -0.119820 0.308463 0.330590 0.030568 0.041769 -0.092609 0.085751 -0.066354 -0.167376 -0.097752 -0.124349 0.00000 -4.62154379e-01 1.99311413e-01 5.02131302e-01 1.10302665e+02 -6.33855942e-02 1.09266049e+02 -1.04108119e+00 -1.39959776e+00 1.03213289e+02 -24.3268 -18.8535 0.0007 0.0007 0.0010 16.1953 67.9523 151.7076 175.8221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.3712 151.6074 175.8067 198.9625 204.6776 217.9230 231.8230 249.8665 253.4560 267.1471 295.6359 323.7022 360.7873 378.4332 391.2984 439.8750 446.0936 493.1900 515.5929 580.8119 620.3260 628.2641 732.1056 773.5985 820.4815 844.4047 907.0409 914.5139 944.1456 944.4878 947.9232 958.7481 984.1519 991.9280 1000.6701 1020.8517 1058.3717 1092.9002 1121.7766 1131.0254 1142.7476 1157.9639 1191.7272 1196.7714 1211.0604 1219.3127 1231.8652 1248.8648 1260.5129 1287.9787 1292.4247 1306.6670 1324.5176 1374.2192 1383.8953 1384.7669 1392.6599 1401.6246 1443.7750 1455.1593 1470.7393 1473.7298 1478.1119 1482.1016 1490.9837 1499.1845 2961.1047 2968.4633 2974.8033 2978.9545 2980.7851 3012.5497 3023.5928 3042.8079 3052.3016 3059.8721 3062.9469 3074.2466 3076.6734 3082.9456 3087.8853 3116.1524 3558.0022 3559.1613 1.8161 1.4890 1.4186 1.9536 1.3737 2.7125 1.8080 2.2263 1.3638 2.7270 1.1485 2.6480 2.7531 2.6484 2.4009 2.4786 3.1739 3.5511 2.7327 3.5756 2.7935 4.3264 2.8185 2.5868 2.7001 2.4237 2.2039 1.8881 1.9957 1.5635 1.7737 2.3051 2.0327 1.5220 2.3065 2.0329 2.2896 1.5369 1.5074 2.0471 1.7815 1.6206 1.6542 1.8516 1.3189 1.5501 2.1292 2.0237 1.7113 1.4477 1.5180 1.7210 1.9603 1.2844 1.2247 1.2632 1.2931 1.1898 1.0947 1.0534 1.0527 1.0601 1.0605 1.0518 1.0683 1.0546 1.0381 1.0831 1.0389 1.0496 1.0736 1.0609 1.0613 1.0971 1.0985 1.0977 1.0985 1.0938 1.1004 1.1013 1.0974 1.0959 1.0659 1.0662 0.0049 0.0202 0.0258 0.0456 0.0339 0.0759 0.0572 0.0819 0.0516 0.1147 0.0591 0.1635 0.2111 0.2235 0.2166 0.2826 0.3721 0.5089 0.4280 0.7107 0.6333 1.0062 0.8901 0.9121 1.0710 1.0182 1.0683 0.9304 1.0482 0.8218 0.9390 1.2484 1.1600 0.8823 1.3608 1.2482 1.5111 1.0816 1.1176 1.5429 1.3706 1.2803 1.3842 1.5625 1.1397 1.3578 1.9037 1.8596 1.6020 1.4150 1.4939 1.7313 2.0262 1.4291 1.3820 1.4271 1.4777 1.3772 1.3444 1.3143 1.3416 1.3565 1.3651 1.3613 1.3993 1.3965 5.3629 5.6233 5.4169 5.4880 5.6203 5.6728 5.7166 5.9848 6.0298 6.0552 6.0717 6.0906 6.1370 6.1674 6.1651 6.2699 7.9503 7.9576 0.7678 1.4202 0.3702 1.4812 0.6153 7.5594 1.0434 23.0838 106.9728 6.7077 146.0136 13.3145 3.5548 2.7811 5.4420 4.4371 14.3897 0.9747 5.8594 1.4756 3.1186 5.8205 0.7114 0.5579 2.2031 6.6759 10.5173 19.8012 13.8160 4.9590 1.7796 23.3286 3.4693 36.4692 75.1067 16.4434 15.5423 14.1231 2.3893 2.8476 2.7549 28.7109 3.2806 6.0837 42.5789 22.1236 0.3161 3.8434 6.0324 25.0947 6.2644 9.4086 1.8588 6.9564 11.7892 9.3609 4.9315 28.9685 9.2019 2.8202 13.4351 18.0703 3.8701 5.9207 6.0967 12.6226 32.4039 46.1101 22.1288 117.3149 9.9812 30.6443 27.6754 37.3908 5.3438 50.1333 26.8568 25.9100 19.7409 44.0644 39.0383 8.7771 3.4956 2.4359 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.10 0.00 0.04 0.10 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