Gaussian 09 GINC-KIMIK2033 CBGUSER 000246628 EM64L-G09RevD.01 29-Jan-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 276.20149999999984 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7378.inp" -scrdir="/scratch/" chk=000246628.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 000246628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 21 8 22 36 22 5 8 11 7 12 8 9 14 13 15 10 22 17 21 16 23 19 24 16 25 18 26 20 27 28 18 29 30 20 31 32 33 34 35 1.2091 1.3813 0.9957 1.2065 1.4335 1.4987 1.3779 1.4216 1.4318 1.5107 1.4057 1.3975 1.4305 1.432 1.4101 1.4855 1.4064 1.4903 1.4222 1.0918 1.3716 1.095 1.3727 1.0901 1.4 1.0912 1.3715 1.0891 1.0892 1.3933 1.09 1.0911 1.4259 1.0896 1.0889 1.1006 1.0979 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 8 4 4 7 8 8 9 5 5 13 1 1 4 6 6 10 9 9 17 4 4 16 5 5 19 7 7 16 6 6 18 7 7 20 11 11 13 10 10 18 14 14 17 12 12 20 15 15 19 10 10 10 33 33 34 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 36 8 11 11 7 12 12 9 14 14 13 15 15 4 6 6 10 22 22 17 21 21 16 23 23 19 24 24 16 25 25 18 26 26 20 27 27 13 28 28 18 29 29 17 30 30 20 31 31 19 32 32 33 34 35 34 35 35 3 9 9 112.5887 121.2957 120.7476 117.9553 118.3697 122.8455 118.779 121.5081 118.5009 119.944 119.6629 119.3613 120.9747 122.4468 121.5843 115.8519 120.2931 121.0781 118.626 118.9832 120.9203 120.0957 120.4668 120.71 118.8231 120.5892 119.1586 120.2464 120.5489 118.6549 120.7949 119.9216 120.2218 119.8562 120.4951 118.5946 120.91 120.1692 118.7687 121.0617 120.5226 119.5924 119.8849 120.3336 119.6862 119.9801 120.5788 120.6968 118.7239 120.1818 121.015 118.8025 111.5099 113.031 111.6247 107.0333 106.7098 106.5547 119.5834 110.055 130.2954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 8 8 11 11 5 5 11 11 5 5 8 8 4 4 12 12 4 4 7 7 9 9 14 14 8 8 14 14 8 8 9 9 5 5 15 15 5 5 13 13 6 6 22 22 6 6 10 10 9 9 21 21 9 9 9 17 17 17 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 7 7 27 27 10 10 29 29 12 12 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 22 22 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 22 22 22 22 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 3 9 7 12 7 12 1 6 1 6 16 23 16 23 13 15 13 15 19 24 19 24 1 4 1 4 10 22 10 22 18 26 18 26 16 25 16 25 20 27 20 27 17 21 17 21 2 3 2 3 18 29 18 29 33 34 35 33 34 35 13 28 13 28 20 31 20 31 11 28 11 28 17 30 17 30 19 32 19 32 14 30 14 30 15 32 15 32 6.7906 -175.8708 -178.3029 2.5841 2.1495 -176.9635 -120.1897 63.6872 59.3701 -116.7529 -1.984 177.8516 178.4536 -1.7108 -0.9227 179.4619 178.227 -1.3883 -179.6911 1.187 1.1994 -177.9225 44.2489 -139.5917 -133.2572 42.9022 -176.9357 2.4396 0.5349 179.9103 177.1679 -3.0393 -0.3784 179.4144 -0.4625 179.9485 179.1465 -0.4425 0.6446 -179.5669 -178.9656 0.8229 -0.4032 179.9255 -179.7938 0.535 57.9586 -125.0762 -122.6558 54.3094 0.1198 -179.9537 179.7939 -0.2796 71.9133 -167.445 -47.3407 -107.7543 12.8874 132.9917 0.5522 -179.6588 -179.2864 0.5025 -0.2417 -179.9841 178.8706 -0.8718 0.6755 -179.1085 -179.7444 0.4716 0.0955 -179.9515 -179.698 0.255 0.3258 -179.989 -179.4577 0.2275 0.0335 -179.9194 -179.8928 0.1543 -0.5352 179.7727 179.2122 -0.4799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11538 LenP2D= 37505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00285 0.00981 0.01304 0.01556 0.01621 0.01710 0.01726 0.01746 0.01803 0.01867 0.01936 0.01951 0.01976 0.01995 0.02020 0.02075 0.02087 0.02094 0.02100 0.02101 0.02124 0.02147 0.02177 0.02186 0.02254 0.02279 0.02432 0.03648 0.04649 0.06421 0.07185 0.07305 0.14820 0.15767 0.15915 0.15954 0.15997 0.15998 0.15999 0.16000 0.16000 0.16013 0.16026 0.16044 0.16144 0.16170 0.20774 0.21999 0.22096 0.22166 0.22596 0.23136 0.23488 0.23638 0.24386 0.24722 0.24901 0.24987 0.25165 0.25533 0.26143 0.29001 0.31490 0.32616 0.33004 0.33383 0.33554 0.33873 0.34296 0.34538 0.34632 0.34699 0.34717 0.34802 0.34835 0.34884 0.34902 0.34939 0.35212 0.35519 0.37558 0.38764 0.39769 0.40496 0.41223 0.41371 0.42438 0.43016 0.43964 0.45511 0.46007 0.47053 0.48047 0.48389 0.48543 0.48713 0.49806 0.50685 0.51937 0.84659 0.98113 RFO step: Lambda=-1.16386660D-07. 1 2 3 0.00179114 0.00000161 0.00000000 0.00000123 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.39781 2.65726 1.88079 2.36305 2.73614 2.84223 2.65591 2.74447 2.71381 2.85451 2.69711 2.67479 2.70882 2.71134 2.69304 2.83144 2.68225 2.86852 2.69169 2.06922 2.64002 2.06592 2.63947 2.07244 2.66454 2.06817 2.63666 2.07231 2.06904 2.66557 2.07117 2.06961 2.70283 2.07014 2.07001 2.08935 2.08380 2.08528 1.90596 2.15854 2.09324 2.03140 2.06589 2.15271 2.06343 2.11165 2.07221 2.08951 2.08843 2.08513 2.10944 2.10356 2.08458 2.08996 2.10692 2.09584 2.07988 2.06042 2.13290 2.08980 2.11615 2.06707 2.09983 2.10961 2.08635 2.08671 2.10819 2.07294 2.10195 2.09432 2.08574 2.10284 2.10867 2.07146 2.10298 2.09270 2.08781 2.10262 2.12137 2.07178 2.09001 2.09351 2.09512 2.09452 2.10725 2.08956 2.08632 2.09111 2.10106 2.09087 1.95158 1.93126 1.93651 1.88666 1.85442 1.90080 2.12838 1.93527 2.21695 0.16468 -3.04901 -3.08551 0.10883 0.06007 -3.02878 -2.43364 0.81667 0.70410 -2.32878 -0.05651 3.10302 3.08879 -0.03487 -0.02098 3.14123 3.07060 -0.05037 3.13258 0.02551 0.04367 -3.06341 0.63748 -2.61165 -2.35355 0.68051 -2.96099 0.21632 0.02856 -3.07732 2.97101 -0.14502 -0.02197 -3.13800 -0.02309 3.13363 3.09759 -0.02887 0.02144 -3.13407 -3.09928 0.02839 -0.01532 3.13906 3.09088 -0.03792 0.85050 -2.36772 -2.25593 0.80904 -0.00435 -3.13843 3.12478 -0.00930 0.98414 3.08835 -1.08284 -2.14446 -0.04024 2.07175 0.01179 -3.11854 3.13511 0.00478 -0.00735 -3.13773 3.09972 -0.03066 0.02841 -3.12454 -3.12856 0.00168 0.00261 -3.13016 3.11839 -0.01438 0.01559 3.13853 -3.11183 0.01112 0.01078 -3.13964 -3.13840 -0.00563 -0.02310 3.13703 3.10730 -0.01576 0.00017 -0.00002 -0.00001 -0.00013 0.00003 -0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00010 -0.00002 -0.00013 0.00017 -0.00017 0.00000 -0.00001 -0.00005 -0.00023 0.00004 -0.00004 0.00004 0.00002 -0.00005 0.00011 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00004 0.00014 0.00008 -0.00011 0.00003 0.00001 0.00005 -0.00006 -0.00023 0.00036 -0.00007 0.00003 0.00005 -0.00008 -0.00007 -0.00015 0.00023 0.00002 0.00010 -0.00010 0.00006 -0.00010 0.00004 0.00011 -0.00010 0.00000 0.00005 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00008 -0.00001 -0.00007 0.00000 -0.00004 0.00004 -0.00002 0.00003 0.00000 -0.00007 0.00004 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00006 0.00004 0.00001 0.00006 0.00011 0.00007 -0.00011 -0.00006 -0.00010 0.00020 -0.00012 -0.00008 -0.00014 -0.00021 -0.00001 0.00001 0.00004 0.00006 -0.00071 -0.00084 -0.00076 -0.00089 0.00004 0.00000 0.00009 0.00005 -0.00005 -0.00001 -0.00007 -0.00003 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0.00001 -0.00016 0.00029 -0.00018 -0.00010 0.00004 -0.00002 0.00014 0.00030 0.00004 0.00021 -0.00074 -0.00101 -0.00065 -0.00092 -0.00009 0.00012 -0.00017 0.00003 -0.00001 0.00001 -0.00017 -0.00014 -0.00005 -0.00029 0.00011 -0.00013 -0.00016 0.00011 -0.00079 -0.00052 -0.00110 -0.00153 -0.00044 -0.00086 0.00070 0.00077 0.00009 0.00015 0.00002 -0.00007 -0.00001 -0.00009 0.00007 0.00013 0.00009 0.00015 0.00028 0.00030 0.00070 0.00072 0.00235 0.00232 0.00194 0.00190 0.00023 0.00020 0.00020 0.00017 -0.00194 -0.00190 -0.00205 -0.00192 -0.00188 -0.00203 0.00009 0.00001 -0.00012 -0.00020 -0.00001 0.00000 0.00023 0.00024 -0.00005 0.00003 0.00003 0.00012 0.00041 0.00011 0.00035 0.00004 0.00004 0.00002 -0.00002 -0.00004 -0.00058 -0.00027 -0.00055 -0.00024 -0.00007 -0.00005 -0.00008 -0.00006 2.39808 2.65715 1.88077 2.36284 2.73630 2.84196 2.65596 2.74442 2.71378 2.85436 2.69708 2.67475 2.70886 2.71137 2.69303 2.83164 2.68225 2.86847 2.69165 2.06924 2.64002 2.06590 2.63946 2.07244 2.66453 2.06819 2.63665 2.07231 2.06903 2.66558 2.07116 2.06961 2.70284 2.07015 2.07000 2.08938 2.08382 2.08532 1.90614 2.15879 2.09310 2.03129 2.06588 2.15280 2.06334 2.11150 2.07248 2.08946 2.08849 2.08519 2.10932 2.10348 2.08439 2.09026 2.10691 2.09586 2.07989 2.06049 2.13286 2.08976 2.11629 2.06691 2.09984 2.10968 2.08640 2.08660 2.10817 2.07292 2.10200 2.09439 2.08575 2.10276 2.10868 2.07138 2.10304 2.09266 2.08781 2.10267 2.12130 2.07179 2.09007 2.09350 2.09506 2.09459 2.10726 2.08954 2.08633 2.09105 2.10113 2.09086 1.95174 1.93133 1.93651 1.88657 1.85443 1.90064 2.12867 1.93508 2.21685 0.16471 -3.04902 -3.08538 0.10913 0.06011 -3.02857 -2.43438 0.81566 0.70345 -2.32970 -0.05660 3.10314 3.08861 -0.03484 -0.02099 3.14124 3.07044 -0.05051 3.13253 0.02521 0.04378 -3.06354 0.63732 -2.61153 -2.35434 0.67999 -2.96210 0.21479 0.02812 -3.07818 2.97172 -0.14425 -0.02188 -3.13785 -0.02307 3.13356 3.09759 -0.02897 0.02151 -3.13394 -3.09918 0.02854 -0.01504 3.13937 3.09158 -0.03720 0.85285 -2.36540 -2.25400 0.81094 -0.00412 -3.13823 3.12498 -0.00912 0.98220 3.08645 -1.08489 -2.14637 -0.04212 2.06972 0.01189 -3.11853 3.13500 0.00458 -0.00736 -3.13773 3.09996 -0.03041 0.02836 -3.12450 -3.12852 0.00180 0.00302 -3.13005 3.11873 -0.01434 0.01563 3.13855 -3.11185 0.01108 0.01020 -3.13991 -3.13895 -0.00588 -0.02317 3.13698 3.10722 -0.01582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000020 0.009069 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.691937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 21 8 22 36 22 5 8 11 7 12 8 9 14 13 15 10 22 17 21 16 23 19 24 16 25 18 26 20 27 28 18 29 30 20 31 32 33 34 35 1.2689 1.4062 0.9953 1.2505 1.4479 1.504 1.4054 1.4523 1.4361 1.5105 1.4272 1.4154 1.4334 1.4348 1.4251 1.4983 1.4194 1.518 1.4244 1.095 1.397 1.0932 1.3967 1.0967 1.41 1.0944 1.3953 1.0966 1.0949 1.4106 1.096 1.0952 1.4303 1.0955 1.0954 1.1056 1.1027 1.1035 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 5 5 8 4 4 7 8 8 9 5 5 13 1 1 4 6 6 10 9 9 17 4 4 16 5 5 19 7 7 16 6 6 18 7 7 20 11 11 13 10 10 18 14 14 17 12 12 20 15 15 19 10 10 10 33 33 34 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 36 8 11 11 7 12 12 9 14 14 13 15 15 4 6 6 10 22 22 17 21 21 16 23 23 19 24 24 16 25 25 18 26 26 20 27 27 13 28 28 18 29 29 17 30 30 20 31 31 19 32 32 33 34 35 34 35 35 3 9 9 109.2037 123.6751 119.9337 116.3909 118.3665 123.3413 118.2257 120.9887 118.7286 119.72 119.6581 119.4689 120.8623 120.525 119.4379 119.7461 120.7175 120.083 119.1684 118.0532 122.2063 119.7365 121.2466 118.4343 120.3111 120.872 119.5389 119.5598 120.7905 118.7707 120.4331 119.9957 119.5039 120.484 120.8178 118.6857 120.4917 119.903 119.6228 120.471 121.5455 118.7042 119.7489 119.9494 120.0418 120.0069 120.7365 119.7229 119.5375 119.8117 120.3817 119.798 111.8174 110.6529 110.9537 108.0978 106.2504 108.9076 121.9475 110.8827 127.0219 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 36 36 8 8 11 11 5 5 11 11 5 5 8 8 4 4 12 12 4 4 7 7 9 9 14 14 8 8 14 14 8 8 9 9 5 5 15 15 5 5 13 13 6 6 22 22 6 6 10 10 9 9 21 21 9 9 9 17 17 17 4 4 23 23 5 5 24 24 7 7 25 25 6 6 26 26 7 7 27 27 10 10 29 29 12 12 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 22 22 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 22 22 22 22 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 3 9 7 12 7 12 1 6 1 6 16 23 16 23 13 15 13 15 19 24 19 24 1 4 1 4 10 22 10 22 18 26 18 26 16 25 16 25 20 27 20 27 17 21 17 21 2 3 2 3 18 29 18 29 33 34 35 33 34 35 13 28 13 28 20 31 20 31 11 28 11 28 17 30 17 30 19 32 19 32 14 30 14 30 15 32 15 9.4353 -174.6953 -176.7868 6.2353 3.4415 -173.5364 -139.4375 46.7918 40.3417 -133.429 -3.2377 177.7901 176.9744 -1.9978 -1.2021 179.9792 175.9326 -2.8861 179.4838 1.4614 2.5019 -175.5206 36.5249 -149.6363 -134.8485 38.9903 -169.6524 12.394 1.6364 -176.3172 170.2266 -8.3089 -1.2588 -179.7943 -1.3229 179.5437 177.479 -1.6543 1.2287 -179.5692 -177.5755 1.6267 -0.8778 179.855 177.0943 -2.1729 48.7299 -135.6605 -129.2553 46.3543 -0.2492 -179.8187 179.0368 -0.5327 56.387 176.9496 -62.0421 -122.8683 -2.3057 118.7026 0.6757 -178.6792 179.6288 0.2738 -0.421 -179.7786 177.601 -1.7565 1.6279 -179.0227 -179.2532 0.0962 0.1494 -179.3449 178.6704 -0.8239 0.8933 179.8248 -178.2945 0.6371 0.6176 -179.8879 -179.8172 -0.3228 -1.3238 179.7384 178.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009272 0.000000 3.557466 2.238099 0.000000 2.377504 3.905770 5.284206 0.000000 3.487483 3.975200 5.784776 1.433499 0.000000 2.378552 2.946865 3.538156 2.550122 3.208545 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9.092469 1.103484 2.982384 7.613781 5.748547 10.582118 5.965248 10.585284 9.893541 3.472358 5.384697 7.649764 9.902782 1.767184 1.795057 0.000000 3.346363 0.995274 2.403898 4.581145 4.962271 3.829497 6.270123 3.615248 3.256614 4.357019 5.588530 4.502545 7.047557 5.195661 7.022737 6.757290 5.586933 5.938024 5.499186 6.706940 4.656989 1.971941 5.685597 3.633292 8.068697 5.863129 8.046932 7.607508 6.477726 7.008495 5.570345 7.550526 4.207861 5.726944 4.688182 0.000000 0.5079059 0.1931212 0.1792974 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= 244 244 244 244 245 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11437 LenP2D= 37026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.482145958311 -956.603772078350 -0.121626120039 -956.683871832702 -0.080099754352 -956.058937545251 0.624934287451 -956.808635010406 -0.749697465155 -956.858051053979 -0.049416043573 -956.861136990330 -0.003085936351 -956.861197163452 -0.000060173122 -956.861242453971 -0.000045290519 -956.861730345386 -0.000487891415 -956.861731411424 -0.000001066039 -956.861731436846 -0.000000025421 -956.861732128529 -0.000000691683 -956.861732179928 -0.000000051400 -956.861732181494 -0.000000001566 -956.861732182124 -0.000000000630 -956.861732182214 -0.000000000090 -956.861732182216 -0.000000000001 -956.861732182 18 9.533172582991e+02 -5.627649219778e+03 2.019021388356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09756817e-01 1.14264900e-01 -1.58827515e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025288332 -0.010653788 0.075543457 -0.025145304 -0.013025409 -0.003920359 0.060165410 -0.004806435 0.034081136 0.007387309 -0.008663493 -0.001632973 0.010058057 -0.002169692 -0.001030546 -0.009405620 -0.004086106 0.005835890 -0.015392140 0.002372070 -0.004005323 -0.018362676 0.010348650 -0.068219956 0.008689622 0.002532483 0.000830304 0.004381037 0.002091675 -0.001054545 -0.007948481 0.012129680 0.008723056 0.015189433 0.009158637 0.010188290 -0.008191127 -0.009085812 -0.010138749 -0.006282421 0.007034340 -0.005259427 -0.007368800 0.013134158 0.006732071 0.004620426 0.011871001 0.010885239 0.004759510 -0.001386932 -0.002787664 -0.005048348 0.010679237 -0.005980043 -0.007266571 -0.011277554 -0.010297708 0.005300647 -0.014323045 -0.008134109 0.016249624 -0.009162903 0.003669231 -0.040081606 0.004428020 -0.020317965 0.002901430 0.000484320 0.001225194 -0.002604500 -0.001039297 -0.000382042 -0.004193795 0.000769729 -0.000989004 -0.002177609 0.000792860 0.000989956 -0.004884522 0.000881530 -0.001014182 -0.002621204 0.003149334 0.000980714 0.002813297 -0.000523143 -0.002445945 -0.000223870 0.002480487 -0.001811380 0.002746061 -0.003026854 -0.001033070 -0.003191754 -0.002313190 -0.002819494 -0.001087898 -0.004406750 -0.000936126 -0.000337745 0.002953021 -0.004093068 -0.001666305 -0.000365016 -0.001181988 0.002932100 0.003024189 -0.000198872 0.075543457 0.014582339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.879479909522 -956.879566164563 -0.000086255041 -956.879558705509 0.000007459054 -956.879567330632 -0.000008625124 -956.879582345781 -0.000015015148 -956.879582422265 -0.000000076484 -956.879582803440 -0.000000381175 -956.879583010275 -0.000000206835 -956.879583103504 -0.000000093229 -956.879583105005 -0.000000001501 -956.879583105248 -0.000000000243 -956.879583105287 -0.000000000039 -956.879583105255 0.000000000032 -956.879583105 13 9.521540756259e+02 -5.571581342480e+03 1.991764276934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807998 -18.766529 -18.758628 -10.040482 -9.995658 -9.939371 -9.938778 -9.936176 -9.931481 -9.927978 -9.926486 -9.925199 -9.923761 -9.922707 -9.921018 -9.919210 -9.917964 -9.915765 -9.915400 -9.914504 -9.910810 -9.895660 -1.014096 -0.953346 -0.934892 -0.807080 -0.802341 -0.756590 -0.728633 -0.715952 -0.709298 -0.681813 -0.666985 -0.642365 -0.610042 -0.591878 -0.573174 -0.563855 -0.552570 -0.534330 -0.505858 -0.480489 -0.469553 -0.458484 -0.450527 -0.443436 -0.427128 -0.419501 -0.410619 -0.406212 -0.390492 -0.387820 -0.383828 -0.381211 -0.376165 -0.370354 -0.364478 -0.356390 -0.353389 -0.349145 -0.342477 -0.336894 -0.327292 -0.320996 -0.316205 -0.305572 -0.303782 -0.299028 -0.272416 -0.265204 -0.247943 -0.236727 -0.232211 -0.229398 -0.212287 -0.201744 -0.108476 -0.083007 -0.069852 -0.051868 -0.039568 -0.023994 0.001119 0.039448 0.042778 0.083925 0.090913 0.099352 0.100461 0.102515 0.117382 0.120475 0.125959 0.126499 0.135016 0.138135 0.143643 0.145992 0.151431 0.160481 0.162137 0.170247 0.183428 0.191289 0.197546 0.204343 0.207921 0.217272 0.220705 0.226745 0.235939 0.239908 0.244592 0.248109 0.251360 0.258693 0.262850 0.270233 0.276695 0.284998 0.295172 0.297463 0.311014 0.313401 0.321951 0.326354 0.328293 0.335885 0.341552 0.345008 0.349523 0.357745 0.360376 0.365608 0.368049 0.374806 0.377314 0.380869 0.384427 0.389921 0.394884 0.398118 0.398795 0.404098 0.414671 0.422571 0.424077 0.428189 0.433462 0.441931 0.444936 0.449498 0.459216 0.470249 0.476117 0.493015 0.510658 0.514166 0.519743 0.533217 0.540610 0.547266 0.566850 0.571531 0.581704 0.594612 0.599175 0.605062 0.618201 0.623669 0.636473 0.640550 0.652941 0.664056 0.677210 0.689858 0.707922 0.718454 0.728282 0.737002 0.746606 0.769102 0.786244 0.809759 0.812437 0.829149 0.847627 0.859773 0.877478 0.885695 0.910928 0.925953 0.933388 0.947641 0.951672 0.953393 0.961475 0.971073 0.976256 0.993780 1.021313 1.039580 1.045128 1.071512 1.073352 1.100140 1.116116 1.122241 1.126728 1.158119 1.169256 1.175570 1.194880 1.222338 1.240872 1.253853 1.267419 1.284718 1.320052 1.378690 1.442201 1.466313 1.496659 1.593264 1.662228 1.773826 22.248764 22.394545 22.466811 22.496835 22.551494 22.563385 22.568749 22.584451 22.605584 22.611547 22.632106 22.666844 22.678026 22.690795 22.704067 22.722848 22.763517 22.787148 22.792792 41.453708 41.534889 41.571428 29.116089 29.116767 29.116688 15.956107 15.954523 15.955112 15.952678 15.952502 15.953286 15.953312 15.952595 15.955165 15.953946 15.954566 15.954037 15.954220 15.955324 15.954256 15.955541 15.955462 15.953540 15.955414 2.506193 2.609435 2.854289 1.507021 1.509457 1.525993 1.582220 1.622875 1.626109 1.647861 1.653022 1.555013 1.640489 1.662179 1.512561 1.506277 1.433481 1.693466 1.446400 1.256752 1.405344 1.525834 1.252477 1.316077 1.459517 1.833846 1.603358 1.546646 1.457213 1.386563 1.299695 1.442677 1.388674 1.552099 1.320990 1.192975 1.565462 1.462041 1.697767 1.453480 1.537068 1.382561 1.580476 1.499669 1.454017 1.144482 2.360340 1.217384 1.559031 1.329832 1.239449 2.166783 1.843965 1.767023 1.771618 1.666561 1.614971 1.456476 1.551780 1.947716 1.696057 1.609280 1.571338 1.729964 1.368128 1.207268 1.201560 1.220278 1.251041 1.371928 1.354857 1.275428 1.215974 1.256110 1.385550 1.734363 1.459978 1.627663 1.514984 0.963695 1.632830 1.569855 1.417191 1.376301 1.207831 1.153694 1.078087 1.429655 1.445604 1.399459 1.466203 1.291880 1.518999 1.474274 1.805532 1.640649 1.397348 1.433725 1.730967 1.322258 1.502939 1.925608 1.768976 1.534043 1.618357 1.800863 1.542702 1.703029 1.756381 2.091113 1.726488 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0.19439 0.08549 1.17438 0.81398 0.75161 0.56849 0.92732 0.85245 0.83256 0.18261 0.16481 0.17541 1.17439 0.81413 0.75271 0.53442 0.90795 0.85385 0.85145 0.01768 0.18505 0.15262 1.17441 0.81400 0.75430 0.56931 0.90298 0.81663 0.88670 0.17414 0.16779 0.17077 1.17442 0.81410 0.75719 0.52514 0.88985 0.82470 0.88990 0.01238 0.19035 0.14594 1.17441 0.81411 0.75483 0.53480 0.90344 0.86454 0.83670 0.01006 0.19136 0.17400 1.17441 0.81413 0.75396 0.54203 0.90707 0.85534 0.84330 0.03063 0.13590 0.18791 1.17417 0.81429 0.72218 0.73627 0.87582 0.91573 0.94797 0.17008 0.20831 0.24152 1.17464 0.81373 0.80107 0.31187 0.79859 0.79871 0.83490 0.07846 0.15172 0.17315 0.51237 0.21552 0.51402 0.21189 0.51530 0.24158 0.51398 0.22272 0.51564 0.24458 0.51530 0.24969 0.51552 0.24367 0.51495 0.24896 0.51575 0.25294 0.51580 0.25336 0.50681 0.25881 0.51229 0.26672 0.50379 0.22438 0.47150 0.14405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.198747 -0.427881 -0.226266 0.268761 0.183075 0.227096 0.387073 -0.000613 0.074523 0.314508 -0.399487 -0.364173 -0.451749 -0.375223 -0.443628 -0.244241 -0.431043 -0.223966 -0.258259 -0.244676 -0.806353 0.063165 0.272106 0.274091 0.243117 0.263297 0.239780 0.235012 0.240814 0.236087 0.231311 0.230844 0.234377 0.220990 0.271827 0.384450 0.00000 -9.67641640e-01 1.48956180e-02 -1.63119383e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4595 0.0379 -4.1461 4.8208 -116.2185 -117.2157 -127.2321 -3.9294 -11.5773 -0.3637 4.0036 3.0064 -7.0100 -3.9294 -11.5773 -0.3637 -93.9451 -26.8391 -17.2620 -11.7779 13.7920 -61.4001 -17.0151 -9.0433 10.9144 -26.4832 -5582.3657 -1197.5312 -1622.2251 145.0034 -163.0056 132.9032 -97.8383 -59.5619 -133.4746 -1188.8261 -1258.3522 -367.2941 60.6763 4.6327 84.4307 0 -956.8795831 5.489E-9 4.052E-5 2.9765801,2.2351935,-5.2117735,-2.9214055,-8.6074366,-0.2703698 C01 [X(C19H14O3)] -0.9676416 0.0148956 -1.6311938 @ 0.000076158 0.000008938 0.000153474 0.000008447 0.000018762 -0.000017287 -0.000100216 0.000044827 -0.000074388 0.000121832 -0.000053692 0.000008935 -0.000035688 0.000004534 -0.000027832 0.000029425 0.000014577 0.000024175 0.000046353 -0.000013028 0.000004771 -0.000150770 0.000007684 -0.000175120 -0.000034468 0.000007622 -0.000034158 0.000004500 0.000016503 -0.000004226 -0.000058974 0.000001712 0.000015987 -0.000011876 0.000003610 0.000021408 -0.000022776 -0.000004181 0.000003224 0.000006640 -0.000022793 0.000008998 -0.000010922 -0.000011060 -0.000003069 0.000009848 0.000013091 0.000011548 0.000012595 0.000003059 -0.000009546 0.000002841 0.000016592 -0.000003434 0.000010656 -0.000004237 -0.000003726 -0.000013460 -0.000003902 -0.000011727 -0.000030551 0.000022746 0.000005999 0.000115564 -0.000069339 0.000144393 0.000010982 -0.000003965 0.000000296 0.000001266 0.000001055 -0.000009742 -0.000003244 -0.000008856 -0.000003031 -0.000002984 0.000008070 -0.000003146 -0.000000968 0.000003584 0.000005554 0.000000510 -0.000007272 0.000007416 -0.000002805 -0.000003401 -0.000002541 -0.000008022 0.000013084 0.000006102 0.000003885 -0.000004112 -0.000001443 0.000006642 -0.000006340 -0.000002675 0.000008178 -0.000010273 -0.000006176 0.000007244 0.000001292 -0.000006694 0.000008697 0.000009861 -0.000008162 -0.000004538 0.000005250 -0.000014158 276.20149999999984 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246628 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8203.inp" -scrdir="/scratch/" chk=000246628-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 000246628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000050 0.048468 0.018082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.333965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.7834413503 248 584 248 76 76 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 0 276.20149999999984 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.927719 0.000000 3.573489 2.324184 0.000000 2.410558 3.922831 5.406222 0.000000 3.654870 4.258320 6.102266 1.447901 0.000000 2.403283 2.912374 3.617583 2.607363 3.217030 0.000000 4.853102 5.638467 7.533537 2.490732 1.452310 4.590092 0.000000 1.268865 2.906856 3.986848 1.504041 2.602606 1.510542 3.902023 0.000000 2.962492 2.392557 2.462717 3.861265 4.386649 1.427249 5.818353 2.557110 0.000000 4.312688 3.549912 3.083537 5.066728 5.449130 2.479085 6.829660 3.860222 1.425096 0.000000 2.893579 5.061940 6.339293 1.405449 2.470338 3.722821 2.840844 2.473178 4.989976 6.191364 0.000000 4.162425 3.738908 5.735278 2.538591 1.436086 3.174676 2.478778 3.074505 4.008369 4.913687 3.802838 0.000000 5.089217 6.487307 8.216132 2.849790 2.494841 5.283234 1.433447 4.349726 6.604551 7.680962 2.442009 3.790415 0.000000 3.552148 4.242343 4.853419 3.058268 3.421754 1.415438 4.564940 2.518052 2.458366 2.857134 4.026446 3.450439 5.235112 0.000000 6.106710 6.395191 8.434995 3.803501 2.493593 5.558756 1.434781 5.094140 6.673487 7.554478 4.275313 2.838096 2.494679 5.427873 0.000000 4.296442 6.248962 7.706070 2.465966 2.867892 4.944819 2.460788 3.806180 6.268697 7.418066 1.424378 4.300485 1.396746 5.025746 3.772176 0.000000 5.013352 4.692004 4.465139 5.278639 5.542939 2.821847 6.782629 4.321435 2.438879 1.419386 6.341342 5.074813 7.613754 2.442067 7.433318 7.435150 0.000000 4.721133 4.975834 5.193146 4.459734 4.680318 2.446863 5.772333 3.812616 2.828118 2.469671 5.421269 4.444631 6.515069 1.410015 6.454358 6.377971 1.410561 0.000000 5.548725 4.803372 6.872447 3.807457 2.464339 4.453138 2.841454 4.470510 5.170688 5.886122 4.931827 1.397037 4.274007 4.525072 2.444723 5.127570 5.924791 5.303794 0.000000 6.397675 6.059337 8.159553 4.311938 2.864939 5.507980 2.461002 5.324585 6.410879 7.156879 5.129768 2.457614 3.770780 5.413020 1.395261 4.920562 7.065007 6.253858 1.430274 0.000000 5.359716 4.076840 2.990237 6.417807 6.784358 3.884257 8.193294 5.128568 2.577006 1.517956 7.549604 6.112915 9.089576 4.374671 8.857079 8.817662 2.540911 3.849753 6.988074 8.337753 0.000000 2.871736 1.406164 1.250474 4.323955 4.905583 2.534934 6.348352 2.969233 1.498331 2.521361 5.390844 4.496173 7.108567 3.829796 7.213514 6.711007 3.810891 4.325408 5.649315 6.928647 2.964878 0.000000 2.605895 5.241299 6.166012 2.154024 3.454719 3.919273 3.935799 2.623974 5.070256 6.276162 1.094986 4.684399 3.434448 4.328130 5.370179 2.191385 6.501156 5.672863 5.904393 6.198003 7.571586 5.381626 0.000000 3.742476 2.795135 4.739864 2.783033 2.192159 2.559148 3.471992 2.740113 3.091562 4.001080 4.172757 1.093239 4.677288 3.123624 3.930378 4.954724 4.365897 4.002672 2.157269 3.444781 5.104732 3.504382 4.872332 0.000000 6.163813 7.531421 9.305242 3.946358 3.482128 6.349640 2.184206 5.445791 7.678111 8.721379 3.441191 4.660072 1.096687 6.211696 2.710990 2.169199 8.587612 7.437356 4.899459 4.101297 10.139464 8.192595 4.347981 5.622970 0.000000 3.818096 4.938420 5.762654 2.722175 3.029502 2.174178 3.914953 2.711079 3.448357 3.951459 3.466044 3.407662 4.432050 1.094430 4.827954 4.259574 3.437139 2.179818 4.414881 5.036008 5.469029 4.706245 3.880267 3.427353 5.345893 0.000000 7.016771 7.452896 9.496344 4.672791 3.480797 6.577570 2.184411 6.049281 7.736535 8.611484 4.898632 3.934585 2.709991 6.372832 1.096618 4.101761 8.430039 7.384870 3.444947 2.168426 9.934113 8.282398 5.977279 5.026632 2.462887 5.674228 0.000000 4.961277 7.158236 8.483681 3.449240 3.962669 5.838227 3.455980 4.656188 7.153069 8.301234 2.183884 5.395005 2.168105 5.891933 4.659671 1.094887 8.300703 7.219891 6.196134 5.894613 9.697171 7.564668 2.518215 6.032600 2.507474 5.087078 4.804125 0.000000 6.077946 5.620215 5.186970 6.351215 6.552831 3.917855 7.745270 5.416071 3.430358 2.170310 7.397972 6.012920 8.598417 3.433650 8.308033 8.457918 1.096015 2.173747 6.734799 7.863751 2.722210 4.687739 7.549129 5.313715 9.540412 4.341639 9.282898 9.311111 0.000000 5.644352 6.036617 6.272857 5.116118 5.224552 3.439906 6.123141 4.687177 3.923287 3.457129 5.958461 5.052340 6.810872 2.175722 6.702773 6.753343 2.175840 1.095189 5.746021 6.535050 4.716362 5.420468 6.249839 4.780468 7.636529 2.513544 7.541533 7.543591 2.502121 0.000000 6.159934 4.902561 6.924965 4.695753 3.454902 4.878183 3.936694 5.119195 5.333097 5.876380 5.910824 2.160868 5.368851 4.983434 3.431786 6.198280 5.955275 5.539678 1.095474 2.188748 6.804300 5.750822 6.833269 2.479680 5.975701 5.058649 4.344594 7.273906 6.657967 5.990991 0.000000 7.468365 6.932410 9.054472 5.407334 3.960229 6.498149 3.456245 6.395157 7.325233 7.975393 6.198778 3.443417 4.658109 6.345655 2.166248 5.894794 7.835974 7.062719 2.191516 1.095402 9.088911 7.833773 7.274823 4.339520 4.803141 5.985155 2.505728 6.817970 8.554455 7.265526 2.514736 0.000000 5.602060 3.733111 2.909098 6.605850 6.830818 4.246317 8.242988 5.374461 2.892184 2.184973 7.823383 5.993585 9.238265 4.898349 8.802749 9.061820 3.298160 4.518365 6.758328 8.162072 1.105637 2.888966 7.926391 4.931400 10.279147 5.975231 9.894460 9.991379 3.523712 5.416400 6.446914 8.851906 0.000000 6.326784 5.120409 4.071541 7.225580 7.515899 4.646894 8.878500 6.003941 3.480428 2.168156 8.357734 6.799282 9.802504 4.857193 9.466933 9.582375 2.619009 4.028209 7.565815 8.891652 1.102702 4.050799 8.404497 5.840368 10.825029 5.930119 10.525938 10.463699 2.332870 4.697026 7.313564 9.579535 1.787691 0.000000 5.297873 4.266118 2.585862 6.729808 7.291309 4.253673 8.723969 5.321001 2.913932 2.172534 7.743434 6.763615 9.506248 4.892372 9.509984 9.084813 3.263057 4.495021 7.755659 9.092470 1.103485 2.982384 7.613782 5.748548 10.582118 5.965249 10.585284 9.893542 3.472359 5.384698 7.649764 9.902782 1.767184 1.795058 0.000000 3.346363 0.995274 2.403897 4.581145 4.962272 3.829497 6.270122 3.615249 3.256613 4.357019 5.588531 4.502546 7.047558 5.195661 7.022737 6.757290 5.586933 5.938024 5.499187 6.706941 4.656989 1.971941 5.685597 3.633292 8.068696 5.863130 8.046932 7.607508 6.477726 7.008495 5.570346 7.550526 4.207861 5.726944 4.688182 0.000000 C19H14O3 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 0 276.20149999999984 AuxInfo=1/0/N:21,20,19,18,16,17,15,13,12,11,14,10,7,5,4,6,9,8,22,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;;s5;s1s4s6;s6;s9;s4;s5;s7;s6;s7;s11s13;s10;s14s17;s12;s15s19;s10;s2s3s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5079059 0.1931212 0.1792974 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11437 LenP2D= 37026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.510549829014 -956.617402491013 -0.106852661999 -956.658211810342 -0.040809319328 -956.206153891769 0.452057918573 -956.850819282383 -0.644665390615 -956.875940668823 -0.025121386440 -956.879393722842 -0.003453054019 -956.879457825896 -0.000064103054 -956.879500797198 -0.000042971302 -956.879505076032 -0.000004278834 -956.879532316035 -0.000027240003 -956.879531876398 0.000000439637 -956.879532625668 -0.000000749270 -956.879532756001 -0.000000130333 -956.879532781099 -0.000000025098 -956.879532782681 -0.000000001582 -956.879532782871 -0.000000000191 -956.879532782867 0.000000000005 -956.879532782871 -0.000000000004 -956.879532783 19 9.521543755587e+02 -5.571581924062e+03 1.991764574370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408883. 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= 30876 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= 1.31D-14 1.00D-09 XBig12= 6.95D+02 1.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.05D+02 2.44D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 8.64D-01 7.75D-02. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.72D-04 1.31D-03. 88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.51D-07 2.59D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.29D-11 2.41D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.13D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.475 4.056 213.882 -11.907 -10.950 160.778 539.936 -13.149 488.413 -52.459 -28.326 309.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3603.800S 2018-01-29T18:03:46.000+01:00 -18.80801 -18.76653 -18.75863 -10.04048 -9.99566 -9.93937 -9.93877 -9.93617 -9.93148 -9.92797 -9.92648 -9.92519 -9.92375 -9.92270 -9.92101 -9.91920 -9.91795 -9.91576 -9.91540 -9.91450 -9.91081 -9.89566 -1.01410 -0.95335 -0.93490 -0.80707 -0.80233 -0.75658 -0.72863 -0.71595 -0.70930 -0.68181 -0.66698 -0.64237 -0.61004 -0.59188 -0.57317 -0.56385 -0.55257 -0.53433 -0.50585 -0.48048 -0.46955 -0.45848 -0.45052 -0.44343 -0.42713 -0.41950 -0.41062 -0.40621 -0.39049 -0.38782 -0.38383 -0.38121 -0.37617 -0.37035 -0.36447 -0.35639 -0.35339 -0.34914 -0.34248 -0.33689 -0.32729 -0.32100 -0.31620 -0.30557 -0.30378 -0.29902 -0.27242 -0.26520 -0.24794 -0.23672 -0.23221 -0.22940 -0.21229 -0.20174 -0.10847 -0.08301 -0.06985 -0.05187 -0.03956 -0.02399 0.00112 0.03945 0.04277 0.08393 0.09092 0.09936 0.10048 0.10252 0.11739 0.12047 0.12596 0.12650 0.13502 0.13814 0.14364 0.14599 0.15143 0.16048 0.16215 0.17024 0.18344 0.19130 0.19754 0.20436 0.20794 0.21728 0.22072 0.22674 0.23596 0.23992 0.24459 0.24812 0.25137 0.25869 0.26285 0.27023 0.27670 0.28503 0.29519 0.29748 0.31103 0.31340 0.32196 0.32635 0.32831 0.33590 0.34157 0.34503 0.34954 0.35775 0.36036 0.36562 0.36805 0.37481 0.37731 0.38091 0.38442 0.38991 0.39490 0.39812 0.39879 0.40413 0.41467 0.42259 0.42408 0.42818 0.43346 0.44193 0.44496 0.44951 0.45921 0.47026 0.47613 0.49303 0.51066 0.51420 0.51975 0.53321 0.54060 0.54729 0.56685 0.57154 0.58170 0.59461 0.59918 0.60506 0.61820 0.62366 0.63648 0.64054 0.65294 0.66406 0.67724 0.68987 0.70793 0.71846 0.72828 0.73698 0.74660 0.76908 0.78624 0.80976 0.81245 0.82912 0.84765 0.85976 0.87746 0.88570 0.91093 0.92597 0.93337 0.94765 0.95169 0.95339 0.96151 0.97110 0.97628 0.99378 1.02132 1.03959 1.04513 1.07148 1.07335 1.10015 1.11610 1.12226 1.12673 1.15812 1.16927 1.17561 1.19490 1.22236 1.24087 1.25385 1.26743 1.28471 1.32006 1.37870 1.44220 1.46631 1.49666 1.59324 1.66222 1.77381 22.24877 22.39455 22.46682 22.49684 22.55150 22.56339 22.56875 22.58446 22.60559 22.61155 22.63211 22.66685 22.67803 22.69080 22.70407 22.72285 22.76352 22.78715 22.79280 41.45370 41.53489 41.57143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.198733 -0.427873 -0.226275 0.268794 0.183045 0.226922 0.387154 -0.000566 0.074690 0.314537 -0.399600 -0.364128 -0.451809 -0.375199 -0.443596 -0.244201 -0.431038 -0.223928 -0.258250 -0.244703 -0.806345 0.063029 0.272157 0.274068 0.243117 0.263314 0.239769 0.234991 0.240805 0.236074 0.231298 0.230846 0.234363 0.220987 0.271812 0.384472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.198733 -0.043401 -0.226275 0.268794 0.183045 0.226922 0.387154 -0.000566 0.074690 0.314537 -0.127442 -0.090060 -0.208692 -0.111885 -0.203826 -0.009210 -0.190233 0.012147 -0.026952 -0.013857 -0.079183 0.063029 0.00000 -9.75225366e-01 1.55754683e+00 4.68487472e-01 2.84474729e+02 4.05586256e+00 2.13882049e+02 -1.19073777e+01 -1.09497017e+01 1.60777702e+02 -3.3269 0.0003 0.0008 0.0008 5.1706 7.5433 26.8350 33.6733 47.5823 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 26.8142 33.6602 47.5763 69.3647 91.2189 115.9791 127.6934 155.7673 168.1703 174.4868 188.7805 217.6039 229.3303 257.5057 315.6792 335.3991 351.5937 395.6414 411.8937 422.1290 467.0622 471.9815 500.4335 511.2903 520.2558 525.6433 555.2889 576.0552 604.6986 625.5115 636.8215 657.5992 686.0202 731.9468 738.7210 754.1601 780.6751 787.1674 789.1093 798.2540 812.0669 825.8834 852.8911 885.2799 924.2005 936.3625 953.4902 968.7742 991.2454 993.3326 995.7581 999.2095 1008.9278 1027.9131 1049.3885 1056.1715 1086.5350 1098.5152 1150.7165 1155.9587 1173.0880 1180.0859 1187.4333 1222.2373 1237.0623 1253.8756 1265.5938 1294.7289 1296.9403 1368.0780 1370.0306 1402.6772 1406.9656 1412.0992 1432.5184 1439.4964 1449.1842 1452.5237 1462.6355 1480.0559 1515.5060 1541.2506 1581.4484 1585.6227 1591.1595 1593.5300 1629.4721 1652.2790 2991.4155 3074.0921 3099.2112 3122.8779 3126.2183 3131.1163 3137.6279 3146.1118 3146.9943 3156.8139 3164.8007 3165.5554 3173.3519 3521.5752 7.1461 5.4785 4.9658 5.3023 6.1121 2.4159 1.3912 7.0264 4.9429 5.2248 5.0697 3.1708 4.2340 4.6035 8.3783 5.2712 5.4059 4.1133 3.9575 3.8675 4.0500 3.3756 3.9965 4.9023 3.7441 6.2639 3.9406 1.5566 3.8109 5.3942 3.9080 5.4573 4.3154 2.2615 5.7791 1.9014 2.3164 2.9587 2.7024 3.4679 2.1976 1.7781 4.6982 1.7659 1.3768 1.4838 3.2346 1.4234 1.4541 1.3832 2.0890 1.7573 2.4540 2.4656 1.5838 2.5418 2.1196 2.1894 1.5126 1.7430 1.2422 1.1386 1.2813 2.0157 1.9158 1.7661 2.0512 2.4413 2.7199 8.2801 2.6205 2.5962 1.2377 6.4888 2.4791 2.4762 2.6493 2.3713 1.0592 1.1841 3.7202 10.9453 7.2066 7.4157 5.3552 5.9939 6.4400 9.1622 1.0376 1.0960 1.1005 1.0868 1.0874 1.0870 1.0900 1.0912 1.0915 1.0959 1.0986 1.0992 1.0975 1.0640 0.0030 0.0037 0.0066 0.0150 0.0300 0.0191 0.0134 0.1004 0.0824 0.0937 0.1065 0.0885 0.1312 0.1799 0.4919 0.3494 0.3937 0.3794 0.3956 0.4060 0.5205 0.4431 0.5897 0.7551 0.5971 1.0197 0.7159 0.3043 0.8210 1.2435 0.9338 1.3904 1.1966 0.7139 1.8581 0.6372 0.8318 1.0801 0.9915 1.3020 0.8539 0.7146 2.0136 0.8154 0.6929 0.7665 1.7326 0.7871 0.8418 0.8041 1.2204 1.0337 1.4718 1.5349 1.0276 1.6706 1.4743 1.5567 1.1801 1.3723 1.0072 0.9342 1.0644 1.7741 1.7273 1.6360 1.9357 2.4112 2.6955 9.1308 2.8980 3.0095 1.4435 7.6233 2.9974 3.0232 3.2782 2.9478 1.3351 1.5282 5.0342 15.3188 10.6191 10.9851 7.9882 8.9677 10.0747 14.7373 5.4707 6.1023 6.2282 6.2447 6.2615 6.2787 6.3221 6.3636 6.3692 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