Gaussian 09 GINC-KIMIK2073 CBGUSER 000232205 EM64L-G09RevD.01 20-Dec-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 228.1586999999999 0 1 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15844.inp" -scrdir="/scratch/" chk=000232205.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232205 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 5 9 6 9 17 18 5 6 7 8 19 20 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4419 1.4396 1.4424 1.4381 1.3765 1.4481 1.5509 1.5501 1.545 1.545 1.1024 1.1055 1.1045 1.1022 1.525 1.1138 1.107 1.5257 1.1082 1.1093 1.5018 1.1077 1.0968 1.0955 1.0964 1.0953 1.0973 1.0965 1.407 1.4004 1.3888 1.0904 1.398 1.0937 1.4122 1.0869 1.4001 1.0837 1.0937 1.0978 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 17 5 5 5 6 6 7 1 1 1 4 4 19 2 2 2 4 4 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 1 2 2 12 7 7 7 28 28 29 8 8 8 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 9 18 6 7 8 7 8 8 4 19 20 19 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 2 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 113.8954 113.9044 117.9286 106.9134 109.9209 108.5092 108.6309 109.778 112.9151 110.9865 108.7895 101.9053 112.445 112.3793 109.7943 110.745 101.9068 109.0873 112.7017 112.2389 109.6454 114.6154 107.355 109.4526 109.7064 109.5535 105.77 113.9848 109.6919 108.8546 109.2155 109.1717 105.5818 108.5939 106.7105 109.5467 106.2576 109.788 115.6884 111.6765 111.9415 110.7125 107.798 107.0854 107.3933 112.1295 111.5919 110.9199 107.444 107.2478 107.2576 119.7057 120.1339 120.1579 120.2996 120.0583 119.6417 120.6257 119.0696 120.3031 118.6254 121.8768 119.4976 118.2996 119.9176 121.7826 112.4701 125.5401 121.9898 110.3122 101.7839 110.3097 111.0255 111.9562 111.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 9 9 9 6 6 6 18 18 17 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 2 2 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 9 6 6 6 9 9 9 17 17 18 18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 19 20 2 12 27 4 21 22 1 12 27 15 16 38 39 40 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 15 57.9358 -66.2895 177.7788 -58.7449 -172.9118 61.154 -58.4914 -178.5992 65.5173 59.0897 173.5532 -60.6588 -179.737 0.3144 -62.2116 179.8819 61.9906 -52.2877 69.8333 -165.6717 65.4462 -172.4328 -47.9378 -170.6318 -48.5107 75.9842 52.4518 165.8804 -69.7331 -66.125 47.3036 171.6901 169.965 -76.6064 47.7801 64.5628 -57.5631 -171.916 -178.7747 59.0994 -55.2535 -56.7555 -178.8814 66.7657 177.5581 54.7497 -60.3182 61.0446 -61.7638 -176.8317 -60.3275 176.8641 61.7962 -58.6844 62.2947 -177.9128 62.1543 -176.8666 -57.0741 177.8483 -61.1726 58.62 -63.819 56.7766 176.3052 59.2492 179.8447 -60.6267 174.232 -65.1724 54.3561 -143.8617 36.704 100.3954 -79.0389 -21.7177 158.848 -179.855 -0.0927 -0.4209 179.3415 -179.987 -0.4569 0.5813 -179.8886 0.1001 179.9353 -179.6633 0.172 -0.411 179.749 -179.9353 0.2247 -179.8852 0.0655 0.2756 -179.7738 -179.9676 0.0884 -0.1308 179.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10186 LenP2D= 32741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.17D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00144 0.00295 0.00337 0.00384 0.00667 0.00970 0.01137 0.01384 0.01762 0.01833 0.01897 0.02048 0.02071 0.02098 0.02129 0.02131 0.02188 0.02261 0.03258 0.03347 0.03676 0.04319 0.04454 0.04730 0.04743 0.05231 0.05328 0.05376 0.05427 0.05597 0.05633 0.05673 0.06391 0.06974 0.07857 0.08765 0.08906 0.09027 0.09847 0.09990 0.10589 0.11588 0.11662 0.12127 0.12318 0.12605 0.12912 0.15187 0.15397 0.15745 0.15822 0.15861 0.15898 0.15974 0.15999 0.16005 0.16016 0.16024 0.16041 0.16064 0.16233 0.16640 0.18792 0.21004 0.21688 0.22175 0.22248 0.22651 0.23163 0.24445 0.24792 0.25312 0.26282 0.27987 0.28480 0.29029 0.29788 0.29861 0.30742 0.31277 0.32627 0.32662 0.32834 0.33051 0.33179 0.33230 0.33314 0.33478 0.33569 0.33939 0.34018 0.34081 0.34119 0.34155 0.34211 0.34281 0.34330 0.34388 0.34449 0.35086 0.35202 0.35563 0.36595 0.37450 0.38877 0.40205 0.41404 0.43908 0.44634 0.45260 0.45606 0.47557 0.51752 RFO step: Lambda=-3.89606459D-07. 1 2 3 0.00163708 0.00000138 0.00000000 0.00000087 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.79058 2.76173 2.79433 2.77215 2.65540 2.76633 2.93835 2.94192 2.94533 2.94469 2.10645 2.08178 2.08222 2.10698 2.91768 2.08856 2.09481 2.92093 2.09877 2.09541 2.85760 2.11937 2.08850 2.08979 2.08873 2.08876 2.08703 2.08866 2.68110 2.66742 2.65623 2.06783 2.67122 2.06695 2.67940 2.06774 2.67715 2.06771 2.09327 2.07870 2.09315 1.91694 1.92183 2.04920 1.85082 1.93802 1.87806 1.90353 1.91339 1.97577 1.95273 1.90514 1.83725 1.91387 1.95426 1.89834 1.94978 1.82683 1.90724 1.95376 1.91742 1.90640 2.02135 1.87980 1.88954 1.90937 1.90308 1.85344 2.01835 1.89540 1.89618 1.90063 1.89899 1.84673 1.94368 1.91105 1.87550 1.90114 1.87155 1.96117 1.95249 1.95838 1.92135 1.88450 1.86799 1.87517 1.95541 1.94644 1.92544 1.88151 1.87393 1.87777 2.09333 2.11006 2.07926 2.10477 2.08158 2.09663 2.10999 2.07723 2.09587 2.09248 2.11997 2.07071 2.08430 2.08330 2.11558 2.01217 2.17545 2.09556 1.94420 1.83554 1.94356 1.91418 1.91071 1.91432 1.03679 -1.08471 -3.11986 -1.06096 3.11860 0.98388 -1.02374 -3.14140 1.10174 1.05755 -3.11619 -0.98968 -3.13095 0.00843 -1.07277 3.13799 1.06573 -0.96598 1.15048 -3.02383 1.09952 -3.06721 -0.95833 -3.01250 -0.89604 1.21283 0.95799 3.00038 -1.16161 -1.13023 0.91216 3.03336 2.98072 -1.26008 0.86111 1.12444 -1.01884 -3.01607 -3.12538 1.01452 -0.98271 -0.99025 -3.13354 1.15242 -3.10844 1.03280 -0.96803 1.16937 -0.97258 -2.97341 -0.96025 -3.10219 1.18016 -1.06157 1.05960 -3.13616 1.06604 -3.09597 -1.00855 3.08610 -1.07591 1.01151 -1.04903 1.06183 -3.13570 1.09015 -3.08218 -0.99652 3.09524 -1.07709 1.00857 2.78104 -0.39630 0.65171 -2.52563 -1.41947 1.68638 3.10395 -0.05961 -0.00253 3.11710 -3.10457 0.05196 0.00156 -3.12509 0.00030 3.13594 -3.11913 0.01650 0.00161 -3.13618 3.12811 -0.00969 -3.14079 0.00291 0.00660 -3.13289 3.14005 -0.00385 -0.00541 3.13387 -0.00008 0.00018 0.00004 -0.00025 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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0.00164 0.00168 0.00157 0.00160 0.00163 0.00079 0.00092 0.00081 0.00054 0.00067 0.00057 0.00054 0.00067 0.00057 -0.00071 -0.00073 -0.00073 -0.00071 -0.00072 -0.00073 -0.00082 -0.00084 -0.00084 -0.00208 -0.00188 -0.00217 -0.00197 -0.00305 -0.00284 0.00079 0.00005 0.00059 -0.00015 -0.00081 -0.00038 -0.00061 -0.00018 -0.00016 -0.00066 0.00058 0.00009 0.00021 0.00054 -0.00023 0.00010 -0.00034 -0.00024 0.00014 0.00023 0.00032 0.00022 -0.00002 -0.00012 -0.00040 0.00119 0.00020 -0.00107 0.00005 -0.00001 0.00015 -0.00016 0.00006 0.00002 0.00007 0.00002 0.00000 -0.00002 0.00012 0.00001 -0.00004 -0.00004 0.00001 -0.00005 -0.00009 0.00001 -0.00007 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00008 -0.00009 -0.00001 -0.00005 0.00008 -0.00002 0.00007 -0.00002 -0.00014 0.00002 0.00001 0.00000 -0.00002 -0.00043 0.00028 -0.00030 0.00001 -0.00019 0.00012 -0.00012 0.00012 0.00006 0.00008 0.00027 0.00014 -0.00012 -0.00012 -0.00024 -0.00023 0.00001 -0.00021 0.00019 0.00020 0.00003 0.00002 -0.00021 0.00019 0.00003 -0.00009 0.00007 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00004 -0.00027 -0.00082 0.00031 0.00047 0.00028 -0.00016 -0.00001 0.00000 0.00018 0.00006 -0.00006 -0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00007 -0.00033 0.00026 0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00003 -0.00001 0.00006 -0.00016 0.00011 0.00000 0.00005 -0.00006 -0.00003 0.00001 0.00004 0.00008 -0.00001 0.00007 -0.00003 -0.00026 0.00007 -0.00006 -0.00016 -0.00010 0.00009 -0.00002 0.00078 0.00141 0.00131 -0.00173 -0.00172 -0.00176 -0.00046 -0.00015 -0.00061 -0.00070 -0.00039 -0.00085 -0.00067 -0.00035 -0.00081 -0.00009 -0.00011 0.00019 0.00019 0.00017 0.00047 0.00012 0.00010 0.00040 0.00103 0.00114 0.00108 0.00086 0.00097 0.00091 0.00096 0.00108 0.00101 0.00214 0.00213 0.00218 0.00199 0.00198 0.00204 0.00202 0.00202 0.00207 0.00053 0.00064 0.00056 0.00029 0.00040 0.00032 0.00033 0.00045 0.00037 -0.00087 -0.00087 -0.00089 -0.00084 -0.00085 -0.00086 -0.00093 -0.00093 -0.00095 -0.00150 -0.00155 -0.00157 -0.00163 -0.00253 -0.00259 0.00039 -0.00022 0.00044 -0.00017 -0.00043 -0.00003 -0.00049 -0.00009 -0.00011 -0.00060 0.00051 0.00002 0.00020 0.00051 -0.00020 0.00011 -0.00029 -0.00019 0.00019 0.00029 0.00025 0.00014 -0.00007 -0.00017 2.79018 2.76291 2.79452 2.77107 2.65545 2.76633 2.93850 2.94176 2.94539 2.94471 2.10652 2.08180 2.08222 2.10695 2.91780 2.08857 2.09478 2.92089 2.09878 2.09536 2.85751 2.11938 2.08843 2.08977 2.08870 2.08874 2.08705 2.08867 2.68117 2.66733 2.65622 2.06778 2.67130 2.06693 2.67947 2.06773 2.67700 2.06773 2.09328 2.07870 2.09313 1.91652 1.92211 2.04890 1.85084 1.93783 1.87819 1.90341 1.91351 1.97583 1.95281 1.90541 1.83739 1.91376 1.95415 1.89809 1.94955 1.82683 1.90703 1.95395 1.91763 1.90643 2.02137 1.87958 1.88972 1.90940 1.90299 1.85350 2.01837 1.89541 1.89621 1.90062 1.89899 1.84667 1.94372 1.91077 1.87468 1.90145 1.87202 1.96146 1.95233 1.95838 1.92135 1.88468 1.86804 1.87511 1.95537 1.94649 1.92550 1.88150 1.87394 1.87770 2.09300 2.11032 2.07932 2.10474 2.08160 2.09663 2.10996 2.07723 2.09590 2.09240 2.12002 2.07074 2.08428 2.08333 2.11557 2.01223 2.17529 2.09567 1.94421 1.83558 1.94350 1.91414 1.91072 1.91436 1.03687 -1.08472 -3.11979 -1.06099 3.11834 0.98394 -1.02380 -3.14157 1.10164 1.05765 -3.11621 -0.98890 -3.12954 0.00974 -1.07450 3.13627 1.06397 -0.96644 1.15033 -3.02444 1.09882 -3.06759 -0.95918 -3.01316 -0.89639 1.21202 0.95790 3.00027 -1.16142 -1.13004 0.91233 3.03383 2.98084 -1.25998 0.86152 1.12547 -1.01770 -3.01499 -3.12452 1.01549 -0.98180 -0.98929 -3.13246 1.15343 -3.10630 1.03493 -0.96585 1.17136 -0.97059 -2.97137 -0.95822 -3.10018 1.18223 -1.06105 1.06025 -3.13560 1.06633 -3.09556 -1.00822 3.08643 -1.07546 1.01188 -1.04989 1.06096 -3.13659 1.08930 -3.08303 -0.99739 3.09432 -1.07802 1.00762 2.77954 -0.39785 0.65014 -2.52726 -1.42200 1.68379 3.10435 -0.05983 -0.00208 3.11693 -3.10500 0.05193 0.00107 -3.12519 0.00020 3.13534 -3.11862 0.01652 0.00181 -3.13567 3.12790 -0.00958 -3.14107 0.00272 0.00679 -3.13260 3.14030 -0.00371 -0.00548 3.13370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000028 0.006411 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.512399e-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 R39 R40 R41 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 5 9 6 9 17 18 5 6 7 8 19 20 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 13 14 15 34 16 35 17 36 17 37 38 39 40 1.4767 1.4614 1.4787 1.467 1.4052 1.4639 1.5549 1.5568 1.5586 1.5583 1.1147 1.1016 1.1019 1.115 1.544 1.1052 1.1085 1.5457 1.1106 1.1088 1.5122 1.1215 1.1052 1.1059 1.1053 1.1053 1.1044 1.1053 1.4188 1.4115 1.4056 1.0943 1.4135 1.0938 1.4179 1.0942 1.4167 1.0942 1.1077 1.1 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 17 5 5 5 6 6 7 1 1 1 4 4 19 2 2 2 4 4 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 1 2 2 12 7 7 7 28 28 29 8 8 8 31 31 32 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 3 3 3 38 38 39 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 9 18 6 7 8 7 8 8 4 19 20 19 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 2 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 38 39 40 39 40 40 109.8327 110.1128 117.4106 106.0444 111.0405 107.6051 109.0641 109.6294 113.2034 111.8831 109.1563 105.2669 109.6569 111.971 108.7666 111.7139 104.6696 109.2771 111.9423 109.8603 109.2286 115.8147 107.7044 108.2624 109.3988 109.0382 106.1941 115.6431 108.5982 108.6428 108.8979 108.8042 105.81 111.3647 109.4949 107.458 108.9273 107.2319 112.367 111.8696 112.2071 110.0855 107.9739 107.0279 107.4394 112.0366 111.523 110.3195 107.8024 107.3684 107.5882 119.9388 120.8974 119.1327 120.5942 119.2658 120.1279 120.8935 119.0163 120.0846 119.8905 121.4655 118.6432 119.4218 119.3641 121.2138 115.2889 124.6441 120.0669 111.3947 105.1685 111.3576 109.6743 109.4757 109.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 5 5 5 9 9 9 6 6 6 18 18 17 17 17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 2 2 27 27 9 9 14 14 9 9 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 9 6 6 6 9 9 9 17 17 18 18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 19 20 2 12 27 4 21 22 1 12 27 15 16 38 39 40 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 3 16 3 16 3 15 3 59.4037 -62.1492 -178.7549 -60.7886 178.6826 56.3719 -58.656 -179.9892 63.1251 60.5932 -178.5447 -56.7045 -179.3903 0.4828 -61.4652 179.7934 61.0616 -55.3464 65.9176 -173.2528 62.9979 -175.738 -54.9084 -172.6034 -51.3393 69.4903 54.8889 171.909 -66.5554 -64.7572 52.2629 173.7985 170.7825 -72.1974 49.3382 64.4259 -58.3752 -172.8082 -179.071 58.1279 -56.3051 -56.7374 -179.5385 66.0286 -178.1004 59.1751 -55.4641 67.0 -55.7244 -170.3637 -55.0181 -177.7426 67.6181 -60.8237 60.7109 -179.6888 61.0797 -177.3857 -57.7854 176.8204 -61.645 57.9553 -60.1048 60.8383 -179.6623 62.4609 -176.596 -57.0966 177.3445 -61.7125 57.787 159.3417 -22.7063 37.34 -144.708 -81.3296 96.6225 177.8435 -3.4152 -0.1447 178.5966 -177.879 2.9771 0.0893 -179.0546 0.0174 179.6758 -178.7131 0.9454 0.0924 -179.6899 179.2272 -0.5551 -179.9537 0.1669 0.3782 -179.5012 179.9118 -0.2208 -0.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336907 0.000000 6.245867 6.209363 0.000000 2.467002 2.463225 8.196631 0.000000 1.441914 2.809437 7.674108 1.550867 0.000000 2.812629 1.442443 7.643461 1.550113 2.491349 0.000000 3.004048 2.981673 8.070679 1.544974 2.534740 2.513958 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85937 0.94032 0.90753 1.01296 1.20490 1.22380 0.22257 0.36608 0.37157 1.13236 0.85933 0.94519 0.89704 1.00227 1.33083 1.10203 0.21672 0.45736 0.27918 1.13228 0.85939 0.94363 0.89049 1.05763 1.08605 1.30770 0.25392 0.25219 0.47568 1.17433 0.81400 0.72728 0.46639 0.86519 0.86792 0.85668 -0.02603 -0.07219 -0.08822 1.17438 0.81400 0.74197 0.63927 0.71205 0.96605 0.92142 0.06596 0.26011 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0.67961 0.93967 0.74020 0.97273 0.20891 0.07489 0.18472 0.51856 0.28601 0.51650 0.25587 0.51667 0.24437 0.51901 0.28410 0.50834 0.25104 0.51559 0.28495 0.51472 0.28195 0.51458 0.27354 0.51989 0.26938 0.51648 0.26103 0.51686 0.26203 0.51402 0.26277 0.51688 0.25311 0.51499 0.25507 0.51431 0.26383 0.51921 0.24770 0.51305 0.23838 0.51492 0.22995 0.51984 0.23589 0.51713 0.26012 0.51445 0.24270 0.51704 0.25984 1.6735 -0.8421 -0.3175 1.9001 -93.7527 -98.6127 -114.3027 11.0118 -1.1273 -1.8032 8.4700 3.6100 -12.0800 11.0118 -1.1273 -1.8032 -76.5992 18.0407 -4.2237 -43.1932 -44.2269 1.2663 -6.2477 0.8394 -2.7254 1.2172 -7107.8151 -995.4453 -466.9136 270.0769 -25.6152 -34.4284 -34.8216 8.5494 -25.1560 -1299.5395 -1344.8628 -255.4100 -20.5271 -3.7839 -7.6631 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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418641 0.000000 6.426321 6.366699 0.000000 2.511977 2.512674 8.455237 0.000000 1.476711 2.859731 7.867649 1.554908 0.000000 2.865976 1.478693 7.821351 1.556798 2.485845 0.000000 3.047189 3.026348 8.495101 1.558599 2.566546 2.537305 0.000000 3.841794 3.863270 9.938596 1.558261 2.512286 2.545915 2.602155 0.000000 1.461443 1.466957 5.747102 2.909587 2.404348 2.414606 3.610601 4.260085 0.000000 3.799488 4.464593 9.422572 2.628477 3.174280 3.961188 1.543969 3.145284 4.760949 0.000000 5.126289 4.577740 10.879934 2.627172 3.942429 3.171511 3.126939 1.545689 5.348552 3.674621 0.000000 2.428480 2.424402 4.236242 4.305690 3.742667 3.745121 4.686248 5.733632 1.512175 5.768822 6.764882 0.000000 3.729920 2.827223 3.686028 5.176128 4.915392 4.256961 5.491987 6.578808 2.537925 6.737936 7.401368 1.418775 0.000000 2.776769 3.673661 3.763842 5.111381 4.232147 4.888419 5.352492 6.534231 2.543862 6.144461 7.701330 1.411536 2.440343 0.000000 4.860419 4.198163 2.384767 6.512182 6.165916 5.648286 6.697307 7.949628 3.833450 7.858968 8.774704 2.453294 1.405616 2.821449 0.000000 4.177971 4.820065 2.498970 6.468557 5.641397 6.148913 6.589907 7.920686 3.845932 7.360234 9.038477 2.457536 2.828145 1.413550 2.455631 0.000000 5.041359 5.027163 1.405178 7.069731 6.471903 6.464502 7.178827 8.543250 4.345931 8.136585 9.514664 2.834311 2.443875 2.443884 1.417878 1.416685 0.000000 7.054768 7.409982 1.463881 9.275876 8.523741 8.831387 9.259326 10.759442 6.623709 10.007308 11.799270 5.138229 4.894223 4.300178 3.724538 2.887581 2.451820 0.000000 2.122144 3.269254 8.179971 2.196891 1.114683 2.762059 3.530012 2.669385 2.667192 4.156937 4.158841 4.048971 5.171882 4.582549 6.440871 5.983618 6.785797 8.856445 0.000000 2.061791 3.847436 8.416674 2.216544 1.101629 3.473512 2.799116 2.851689 3.325691 2.824033 4.287310 4.488182 5.758967 4.696785 6.919876 6.067055 7.052859 8.921580 1.801725 0.000000 3.844291 2.055692 8.324503 2.218042 3.471825 1.101865 2.740485 2.914033 3.329844 4.214529 2.970979 4.478908 4.736018 5.693717 6.079849 6.863918 7.025437 9.416119 3.807104 4.362999 0.000000 3.287980 2.125621 8.142409 2.201397 2.771388 1.114964 3.509643 2.700933 2.687511 4.806823 3.403423 4.061085 4.535630 5.224891 5.937162 6.490148 6.787338 9.172132 2.579394 3.811273 1.807336 0.000000 2.658369 2.621431 7.502900 2.167588 2.762107 2.722662 1.105218 3.531133 3.132714 2.176900 4.139536 3.924600 4.695238 4.527035 5.800404 5.671090 6.224222 8.253519 3.797204 3.073988 2.993946 3.771100 0.000000 3.995989 3.345706 9.015394 2.177364 3.509711 2.717399 1.108528 2.878255 4.279349 2.174690 2.823532 5.317767 5.897571 6.137355 7.103724 7.312063 7.737097 9.880255 4.350947 3.840866 2.455662 3.716933 1.770231 0.000000 4.052797 4.059013 10.042781 2.183018 2.717226 2.729663 3.543602 1.110622 4.297243 4.171109 2.175922 5.809406 6.630241 6.647791 8.018023 8.040956 8.642771 10.886687 2.398646 3.199964 3.234047 2.412394 4.337288 3.851635 0.000000 4.107031 4.663658 10.442076 2.182294 2.685818 3.496344 2.897336 1.108845 4.843485 2.866063 2.173386 6.276287 7.270253 6.881426 8.599134 8.279072 9.047247 11.143249 2.902029 2.574365 3.935340 3.688710 3.865280 3.347349 1.770329 0.000000 2.092144 2.093927 6.233978 3.215113 2.590985 2.601495 4.285647 4.265704 1.121520 5.412811 5.417271 2.198913 3.034723 3.150907 4.308638 4.400193 4.863934 7.120040 2.356727 3.576872 3.588518 2.380641 4.028558 4.922527 4.010686 4.889126 0.000000 3.419746 4.683489 9.141955 2.925288 2.887970 4.340258 2.208282 3.525515 4.632803 1.105186 4.396738 5.566097 6.697106 5.715124 7.757820 6.929431 7.862095 9.595024 3.869721 2.225011 4.827417 5.086593 2.549446 3.109003 4.397858 3.062036 5.260895 0.000000 4.546436 5.129025 10.433695 2.929904 3.611708 4.335817 2.213020 2.857540 5.480613 1.105871 3.170328 6.632765 7.598518 7.072087 8.786804 8.340085 9.120462 11.041369 4.413445 3.204953 4.510600 5.043139 3.113167 2.554619 3.907320 2.357657 5.977249 1.788487 0.000000 4.536599 5.054621 9.605546 3.568045 4.153251 4.723043 2.185792 4.153567 5.444020 1.105307 4.443474 6.265151 7.143052 6.574501 8.158265 7.668445 8.396601 10.151935 5.187715 3.806510 4.822336 5.670883 2.501524 2.498661 5.212658 3.912586 6.223088 1.777241 1.782500 0.000000 5.339191 4.284018 10.645286 2.920689 4.330881 2.883330 3.488428 2.212001 5.258280 4.377880 1.105327 6.620204 7.059282 7.707125 8.431292 8.991556 9.309632 11.670642 4.479698 4.899288 2.396729 3.035809 4.340982 2.994596 2.557590 3.110059 5.285008 5.145042 4.059247 5.070951 0.000000 5.376715 4.867189 11.026497 2.917917 4.304788 3.624522 2.826500 2.204866 5.715082 3.147150 1.104408 7.035906 7.669678 7.908854 8.991745 9.205281 9.689547 11.911870 4.762543 4.504351 3.294929 4.130213 3.868544 2.314040 3.107039 2.542323 5.980902 4.048801 2.584509 3.711471 1.785471 0.000000 6.003266 5.587733 11.891562 3.569293 4.702391 4.141061 4.141247 2.190270 6.272133 4.454878 1.105271 7.729697 8.393107 8.641649 9.780592 10.003896 10.514896 12.797786 4.755029 4.938613 3.974361 4.174107 5.187904 3.872684 2.497125 2.499236 6.218804 5.107844 3.743288 5.226208 1.781222 1.782990 0.000000 4.093727 2.513758 4.555868 5.013355 5.039570 3.835474 5.397066 6.317530 2.732485 6.786450 6.963312 2.174447 1.094250 3.429140 2.171907 3.922208 3.437494 5.858600 5.243219 5.994109 4.130485 4.060220 4.715852 5.623960 6.337141 7.136034 3.095314 6.906186 7.563227 7.212366 6.478904 7.271093 7.943424 0.000000 2.399819 4.009603 4.667786 4.894518 3.782577 4.994733 5.145237 6.234604 2.740515 5.704079 7.518350 2.164850 3.428229 1.093783 3.915122 2.178200 3.437684 4.964418 4.156209 4.029271 5.897228 5.328624 4.418185 6.064672 6.367980 6.415950 3.290733 5.110229 6.598647 6.184100 7.677300 7.713458 8.402594 4.326859 0.000000 5.847347 4.866184 2.561519 7.296008 7.090737 6.287238 7.457108 8.702142 4.722097 8.690742 9.406785 3.453411 2.186022 3.915423 1.094203 3.437153 2.166804 4.022020 7.343129 7.895868 6.578383 6.548826 6.569990 7.741288 8.757130 9.424814 5.134339 8.676227 9.605066 8.946129 8.959208 9.620883 10.415364 2.526095 5.009105 0.000000 4.793154 5.772262 2.791248 7.194119 6.236224 7.040500 7.255289 8.620232 4.713444 7.848349 9.804766 3.441135 3.922200 2.170765 3.454875 1.094186 2.193372 2.585741 6.588711 6.502749 7.797792 7.389698 6.339588 8.048245 8.758941 8.866823 5.242727 7.298729 8.838701 8.114286 9.844133 9.938598 10.748786 5.016180 2.498409 4.348516 0.000000 6.982815 7.577186 2.133783 9.325369 8.420548 8.936994 9.449838 10.749760 6.614413 10.156259 11.890406 5.192416 5.129010 4.224853 4.098458 2.873044 2.777614 1.107711 8.647063 8.783989 9.624015 9.177437 8.503366 10.154626 10.793503 11.087730 6.979495 9.655813 11.152725 10.395264 11.806432 12.076358 12.842604 6.136183 4.759172 4.526566 2.377376 0.000000 8.116710 8.332458 2.048323 10.288135 9.585047 9.776720 10.244796 11.780301 7.621125 11.018953 12.778234 6.118657 5.717600 5.367212 4.432837 3.960696 3.329441 1.100001 9.912079 10.004586 10.308551 10.112700 9.221326 10.816883 11.905189 12.194308 8.101725 10.637600 12.063048 11.123435 12.605051 12.880841 13.788670 6.604087 6.061052 4.489640 3.679500 1.804850 0.000000 6.864224 7.386674 2.133276 9.081763 8.337574 8.786934 8.907839 10.589118 6.622450 9.528011 11.622205 5.187322 5.120516 4.223378 4.089931 2.873228 2.774157 1.107649 8.787856 8.630081 9.362622 9.238765 7.873301 9.549161 10.816685 10.898560 7.251025 9.087804 10.589684 9.583731 11.567559 11.644532 12.634615 6.119621 4.754626 4.513866 2.380293 1.808884 1.804891 0.000000 1.2232407 0.1605195 0.1533379 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= 217 217 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10055 LenP2D= 32204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.024226436876 -809.128277682338 -0.104051245462 -809.349273957766 -0.220996275429 -809.354027790545 -0.004753832779 -809.362914510707 -0.008886720161 -809.363896173910 -0.000981663203 -809.363931855534 -0.000035681624 -809.363936457758 -0.000004602224 -809.363957302092 -0.000020844334 -809.363957573889 -0.000000271797 -809.363957572151 0.000000001738 -809.363957683923 -0.000000111772 -809.363957686519 -0.000000002596 -809.363957686654 -0.000000000136 -809.363957686713 -0.000000000059 -809.363957686700 0.000000000014 -809.363957687 16 8.061387360134e+02 -4.613198157256e+03 1.634930970124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58406315e-01 -3.31299132e-01 -1.24922898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015650129 -0.008811990 -0.014672178 -0.014700615 0.001042552 0.020337349 -0.012556831 0.002120537 0.001561280 0.005342246 0.006506241 -0.002075082 0.003275058 -0.007061322 -0.001468476 0.005397107 -0.003465050 0.005267791 -0.009798976 -0.001279295 0.004566530 0.000538567 -0.001117633 -0.006760291 -0.003743486 -0.011968929 0.000779714 0.000617199 -0.004064446 -0.000600069 0.005180993 -0.001136794 0.003208021 0.004810365 0.011865391 -0.005301727 0.004615621 0.004896647 -0.000839639 0.009086370 -0.005240662 -0.000611043 0.000792334 -0.001370577 0.000568141 0.000468830 -0.003109333 0.000472183 -0.004322488 0.013553687 0.000986984 -0.009460293 0.009335367 0.001558546 0.006178240 0.006082613 -0.000989292 0.007148932 0.004752167 0.000387934 0.006684960 0.001451839 -0.002543538 0.005584653 0.006562416 -0.003113797 0.004860162 0.000372566 0.000279758 0.000285284 0.000397626 0.000633614 -0.001160441 0.001252417 -0.000234753 -0.000182466 0.000854240 -0.000069343 -0.001700903 0.006497148 -0.001408928 -0.001516244 -0.001177458 -0.004944366 0.006534452 -0.000081801 -0.000443140 -0.001043213 -0.005254874 0.002030598 -0.002091784 0.004320530 0.004152498 0.000301070 -0.004444962 0.001874188 0.005580489 0.001392572 -0.000986615 0.001769252 0.003839713 -0.000394113 -0.000079063 0.000527136 -0.000947066 -0.004248410 0.001520679 0.000539901 -0.002313900 -0.006511773 0.000074528 0.000476411 -0.007456731 -0.005662369 -0.002796721 -0.007827669 0.000039722 0.001837371 -0.007762785 0.004746546 0.020337349 0.005445206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.376254066525 -809.376540468256 -0.000286401732 -809.376541339499 -0.000000871243 -809.376694107699 -0.000152768200 -809.376693587523 0.000000520176 -809.376694871434 -0.000001283911 -809.376694928914 -0.000000057479 -809.376694971257 -0.000000042343 -809.376694972351 -0.000000001095 -809.376694972451 -0.000000000100 -809.376694972494 -0.000000000043 -809.376694972 11 8.052948219627e+02 -4.566272586808e+03 1.611984750128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 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 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 -18.786529 -18.766958 -18.765110 -9.993498 -9.957396 -9.946575 -9.943077 -9.942099 -9.914909 -9.902110 -9.901482 -9.899366 -9.898318 -9.897589 -9.894731 -9.889065 -9.884694 -9.879925 -0.969705 -0.961686 -0.906202 -0.772277 -0.753635 -0.695663 -0.673717 -0.671753 -0.659349 -0.633229 -0.614767 -0.593772 -0.559167 -0.549868 -0.542024 -0.515762 -0.481878 -0.474709 -0.450224 -0.446318 -0.430246 -0.418148 -0.411469 -0.407613 -0.402953 -0.394341 -0.385680 -0.381887 -0.369819 -0.362753 -0.357333 -0.351008 -0.346082 -0.338778 -0.327863 -0.324596 -0.320362 -0.307005 -0.305397 -0.300871 -0.291034 -0.275889 -0.274058 -0.267195 -0.265505 -0.263876 -0.219752 -0.217165 -0.208077 -0.185635 -0.029658 -0.023528 0.048940 0.051818 0.059203 0.076362 0.092395 0.094844 0.098877 0.105765 0.106125 0.110004 0.119622 0.124337 0.137821 0.140135 0.142266 0.150642 0.155188 0.159030 0.162407 0.163218 0.167539 0.169275 0.172106 0.173152 0.177383 0.178506 0.186799 0.195423 0.200201 0.203745 0.209880 0.220208 0.224152 0.226769 0.234324 0.235342 0.237367 0.250079 0.264887 0.274655 0.277020 0.284362 0.290992 0.293800 0.303357 0.304823 0.308417 0.316974 0.324057 0.334580 0.341125 0.344428 0.354180 0.360392 0.368956 0.377420 0.382101 0.391812 0.394903 0.400109 0.406641 0.412564 0.413034 0.419026 0.426141 0.433824 0.438342 0.451579 0.462340 0.471930 0.474013 0.494757 0.498330 0.511359 0.521596 0.529904 0.550695 0.578376 0.591293 0.597614 0.611137 0.626932 0.636966 0.652162 0.663939 0.683887 0.727425 0.741224 0.786526 0.792992 0.797703 0.852408 0.866220 0.876813 0.902403 0.905872 0.922148 0.933995 0.942852 0.955724 0.972903 0.982694 0.999359 1.004401 1.019822 1.032427 1.046791 1.048120 1.052896 1.056940 1.067653 1.081003 1.089567 1.100441 1.118991 1.138889 1.141621 1.150300 1.170996 1.172323 1.198523 1.202324 1.223977 1.229084 1.236197 1.298133 1.315483 1.324840 1.372238 1.390855 1.398011 1.472871 1.495914 1.769046 1.783723 1.827000 22.324058 22.460179 22.515900 22.527977 22.579704 22.583098 22.590612 22.604604 22.619991 22.659819 22.663711 22.685034 22.693168 22.730505 22.794151 41.547447 41.558937 41.569357 29.116548 29.116824 29.116941 15.960010 15.957191 15.958358 15.957560 15.957702 15.959067 15.953404 15.958010 15.954587 15.954431 15.954727 15.954487 15.957373 15.957735 15.957357 2.313417 2.539385 2.685692 1.512592 1.429155 1.643187 1.423504 1.560204 1.551511 1.630114 1.591824 1.730082 1.305249 1.534523 1.521942 1.597089 1.292044 1.284563 1.461081 1.562914 1.110925 1.075826 1.469126 1.155467 1.287364 1.149276 1.187544 1.358163 1.287272 1.344554 1.029210 1.184771 1.400237 1.518627 1.096742 1.203238 1.463443 1.400331 1.372384 1.459617 1.320957 1.406854 1.933223 1.547479 1.846536 1.844188 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85930 0.94646 0.91599 1.00668 1.13805 1.26276 0.24983 0.32391 0.41470 1.13243 0.85928 0.94841 0.91631 0.99180 1.32292 1.08688 0.23575 0.45999 0.29315 1.13233 0.85936 0.94543 0.90125 1.01189 1.19625 1.22049 0.22038 0.37249 0.40707 1.17437 0.81402 0.72644 0.47755 0.85541 0.86235 0.85523 -0.02177 -0.04657 -0.06774 1.17443 0.81400 0.74018 0.64946 0.71433 0.95730 0.90769 0.06764 0.25901 0.13566 1.17443 0.81401 0.74106 0.65165 0.71514 0.90563 0.95703 0.06854 0.13797 0.25606 1.17428 0.81421 0.72110 0.64514 0.93056 0.84907 0.88122 0.17549 0.05608 0.13999 1.17430 0.81421 0.71941 0.66198 0.85914 0.91367 0.88149 0.08771 0.18936 0.14486 1.17455 0.81392 0.75747 0.57081 0.88180 0.83767 0.76825 0.02839 0.13142 0.09202 1.17424 0.81435 0.72217 0.70067 0.90640 0.88723 0.91255 0.21639 0.17449 0.23113 1.17424 0.81436 0.72243 0.69914 0.89600 0.92055 0.88973 0.19477 0.23807 0.17441 1.17431 0.81392 0.74981 0.44596 0.88115 0.85910 0.87240 -0.12449 0.00918 -0.04025 1.17439 0.81402 0.75203 0.55801 0.91476 0.84127 0.85460 0.06599 0.22345 0.16235 1.17438 0.81397 0.74951 0.58468 0.91035 0.83588 0.86389 0.07344 0.18733 0.21667 1.17434 0.81410 0.74851 0.54324 0.91630 0.84400 0.86840 0.06513 0.17580 0.20191 1.17431 0.81412 0.74485 0.52597 0.91411 0.86184 0.86261 0.05649 0.22448 0.16709 1.17449 0.81403 0.77719 0.31945 0.75904 0.87710 0.88765 -0.02430 0.05144 0.04279 1.17435 0.81432 0.74817 0.68576 0.88837 0.85063 0.89606 0.18438 0.13428 0.16223 0.51296 0.30009 0.51729 0.24710 0.51719 0.24610 0.51305 0.29848 0.51009 0.23710 0.51502 0.29059 0.51358 0.28871 0.51411 0.27447 0.51290 0.29935 0.51270 0.26385 0.51300 0.27135 0.51045 0.26808 0.51262 0.26503 0.51186 0.25880 0.51064 0.27043 0.51306 0.22977 0.51246 0.22254 0.51192 0.24004 0.51592 0.24655 0.51186 0.26864 0.51324 0.24351 0.51173 0.26726 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 37 38 39 40 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250101 -0.246927 -0.266935 0.370702 -0.419687 -0.421526 -0.387138 -0.446130 -0.056305 -0.739604 -0.723707 0.358909 -0.360877 -0.410108 -0.351731 -0.345863 0.321135 -0.538548 0.186943 0.235606 0.236710 0.188463 0.252806 0.194392 0.197702 0.211414 0.187745 0.223449 0.215645 0.221464 0.222349 0.229340 0.218927 0.257166 0.264996 0.248042 0.237528 0.219497 0.243247 0.221008 0.00000 6.49498324e-01 -3.64278144e-02 -7.45466152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6509 -0.0926 -1.8948 2.5148 -89.3653 -105.8989 -109.5550 10.3771 4.4723 2.1087 12.2411 -4.2925 -7.9486 10.3771 4.4723 2.1087 -100.7959 31.6236 -22.3857 -24.3449 -39.0650 -40.6323 -10.7121 12.7904 -6.8061 -12.0520 -7448.8105 -853.2605 -572.1962 259.3283 162.5087 -67.2021 -73.5689 1.7264 -59.1785 -1442.7860 -1464.2216 -220.6019 16.6764 -0.1660 -40.8904 0 -809.376695 6.888E-9 6.514E-5 9.1009816,-3.19137,-5.9096116,7.7151377,3.3250551,1.5677778 C01 [X(C15H22O3)] 0.6494983 -0.0364278 -0.7454662 @ 0.000106551 -0.000166765 -0.000159136 -0.000163367 -0.000066390 -0.000234470 -0.000007370 0.000023606 -0.000001582 -0.000010169 0.000013546 0.000019651 -0.000130490 -0.000033925 0.000028087 0.000092656 0.000019894 0.000065005 0.000008697 0.000031346 -0.000031508 0.000014736 -0.000023064 -0.000000306 0.000026583 0.000210965 0.000466336 0.000000860 -0.000003810 -0.000035355 -0.000030978 -0.000006038 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0.000018122 -0.000017442 -0.000001694 0.000000741 0.000001730 0.000011166 0.000002174 -0.000006983 228.1586999999999 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000232205 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17128.inp" -scrdir="/scratch/" chk=000232205-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232205 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000514 0.000098 0.104876 0.027296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.543046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.6163195818 224 520 224 68 68 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 40 40 40 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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418641 0.000000 6.426321 6.366699 0.000000 2.511976 2.512674 8.455236 0.000000 1.476710 2.859732 7.867649 1.554907 0.000000 2.865976 1.478693 7.821351 1.556799 2.485845 0.000000 3.047189 3.026349 8.495101 1.558599 2.566547 2.537305 0.000000 3.841793 3.863270 9.938597 1.558261 2.512286 2.545915 2.602155 0.000000 1.461444 1.466958 5.747102 2.909587 2.404348 2.414607 3.610601 4.260085 0.000000 3.799488 4.464594 9.422572 2.628477 3.174280 3.961188 1.543969 3.145285 4.760949 0.000000 5.126288 4.577739 10.879933 2.627172 3.942429 3.171511 3.126938 1.545689 5.348552 3.674620 0.000000 2.428481 2.424402 4.236242 4.305690 3.742667 3.745122 4.686248 5.733633 1.512175 5.768822 6.764882 0.000000 3.729921 2.827223 3.686028 5.176128 4.915392 4.256961 5.491987 6.578808 2.537925 6.737936 7.401368 1.418775 0.000000 2.776770 3.673661 3.763842 5.111380 4.232147 4.888419 5.352492 6.534231 2.543862 6.144461 7.701329 1.411536 2.440343 0.000000 4.860419 4.198162 2.384767 6.512182 6.165915 5.648285 6.697307 7.949628 3.833450 7.858968 8.774703 2.453293 1.405615 2.821449 0.000000 4.177971 4.820065 2.498970 6.468557 5.641397 6.148914 6.589908 7.920687 3.845933 7.360235 9.038477 2.457536 2.828145 1.413550 2.455631 0.000000 5.041359 5.027163 1.405178 7.069731 6.471903 6.464502 7.178828 8.543250 4.345931 8.136586 9.514664 2.834310 2.443875 2.443884 1.417878 1.416685 0.000000 7.054768 7.409982 1.463881 9.275875 8.523740 8.831387 9.259326 10.759442 6.623709 10.007308 11.799269 5.138228 4.894223 4.300178 3.724538 2.887580 2.451820 0.000000 2.122143 3.269254 8.179970 2.196890 1.114682 2.762058 3.530011 2.669385 2.667191 4.156936 4.158841 4.048971 5.171882 4.582549 6.440870 5.983618 6.785797 8.856444 0.000000 2.061790 3.847436 8.416674 2.216544 1.101629 3.473511 2.799116 2.851689 3.325691 2.824032 4.287310 4.488181 5.758967 4.696784 6.919876 6.067055 7.052859 8.921579 1.801725 0.000000 3.844290 2.055692 8.324503 2.218042 3.471825 1.101865 2.740484 2.914033 3.329844 4.214528 2.970978 4.478909 4.736019 5.693717 6.079848 6.863919 7.025437 9.416119 3.807104 4.362998 0.000000 3.287980 2.125622 8.142409 2.201397 2.771387 1.114964 3.509643 2.700933 2.687511 4.806823 3.403422 4.061086 4.535631 5.224891 5.937162 6.490149 6.787338 9.172132 2.579394 3.811273 1.807336 0.000000 2.658368 2.621431 7.502901 2.167587 2.762107 2.722662 1.105217 3.531133 3.132714 2.176899 4.139535 3.924600 4.695239 4.527035 5.800404 5.671091 6.224223 8.253519 3.797203 3.073987 2.993946 3.771100 0.000000 3.995988 3.345706 9.015394 2.177365 3.509711 2.717399 1.108528 2.878256 4.279349 2.174690 2.823531 5.317767 5.897572 6.137355 7.103724 7.312063 7.737097 9.880255 4.350947 3.840866 2.455661 3.716933 1.770231 0.000000 4.052797 4.059014 10.042781 2.183018 2.717227 2.729663 3.543602 1.110622 4.297244 4.171110 2.175922 5.809407 6.630242 6.647791 8.018023 8.040957 8.642772 10.886687 2.398647 3.199964 3.234047 2.412394 4.337288 3.851636 0.000000 4.107031 4.663658 10.442076 2.182294 2.685819 3.496344 2.897336 1.108845 4.843486 2.866063 2.173387 6.276288 7.270254 6.881426 8.599134 8.279073 9.047248 11.143249 2.902030 2.574365 3.935340 3.688710 3.865280 3.347349 1.770329 0.000000 2.092144 2.093927 6.233978 3.215113 2.590985 2.601495 4.285647 4.265704 1.121520 5.412811 5.417271 2.198913 3.034723 3.150907 4.308638 4.400193 4.863934 7.120040 2.356727 3.576871 3.588518 2.380641 4.028558 4.922527 4.010686 4.889126 0.000000 3.419746 4.683490 9.141955 2.925288 2.887970 4.340258 2.208282 3.525515 4.632803 1.105186 4.396737 5.566098 6.697106 5.715124 7.757820 6.929432 7.862095 9.595024 3.869721 2.225012 4.827416 5.086592 2.549446 3.109004 4.397858 3.062036 5.260895 0.000000 4.546435 5.129025 10.433695 2.929904 3.611708 4.335817 2.213020 2.857540 5.480613 1.105871 3.170327 6.632765 7.598518 7.072087 8.786804 8.340085 9.120462 11.041369 4.413444 3.204953 4.510599 5.043139 3.113166 2.554620 3.907320 2.357657 5.977248 1.788487 0.000000 4.536599 5.054621 9.605546 3.568045 4.153251 4.723043 2.185792 4.153567 5.444021 1.105307 4.443472 6.265151 7.143052 6.574501 8.158265 7.668445 8.396602 10.151935 5.187714 3.806509 4.822335 5.670882 2.501524 2.498661 5.212658 3.912585 6.223088 1.777240 1.782500 0.000000 5.339191 4.284018 10.645286 2.920689 4.330881 2.883330 3.488428 2.212002 5.258280 4.377881 1.105327 6.620205 7.059282 7.707125 8.431292 8.991556 9.309632 11.670642 4.479698 4.899288 2.396729 3.035808 4.340982 2.994596 2.557591 3.110060 5.285008 5.145042 4.059247 5.070951 0.000000 5.376715 4.867189 11.026498 2.917918 4.304788 3.624522 2.826500 2.204866 5.715082 3.147150 1.104408 7.035907 7.669679 7.908854 8.991745 9.205282 9.689547 11.911871 4.762543 4.504351 3.294929 4.130213 3.868544 2.314040 3.107039 2.542323 5.980902 4.048801 2.584509 3.711470 1.785472 0.000000 6.003265 5.587733 11.891562 3.569293 4.702391 4.141060 4.141246 2.190270 6.272133 4.454878 1.105272 7.729697 8.393108 8.641649 9.780591 10.003896 10.514896 12.797785 4.755030 4.938613 3.974361 4.174106 5.187903 3.872683 2.497125 2.499236 6.218804 5.107843 3.743287 5.226207 1.781222 1.782989 0.000000 4.093727 2.513758 4.555868 5.013355 5.039569 3.835474 5.397065 6.317530 2.732485 6.786449 6.963312 2.174446 1.094250 3.429139 2.171907 3.922207 3.437493 5.858600 5.243218 5.994108 4.130485 4.060221 4.715852 5.623960 6.337141 7.136034 3.095313 6.906186 7.563227 7.212366 6.478905 7.271094 7.943424 0.000000 2.399820 4.009604 4.667786 4.894518 3.782577 4.994734 5.145238 6.234604 2.740515 5.704079 7.518350 2.164850 3.428229 1.093783 3.915121 2.178200 3.437684 4.964417 4.156209 4.029271 5.897228 5.328624 4.418186 6.064673 6.367981 6.415950 3.290733 5.110229 6.598648 6.184101 7.677300 7.713459 8.402595 4.326859 0.000000 5.847347 4.866184 2.561519 7.296009 7.090737 6.287239 7.457108 8.702143 4.722098 8.690742 9.406785 3.453411 2.186022 3.915423 1.094204 3.437153 2.166804 4.022019 7.343129 7.895868 6.578384 6.548827 6.569991 7.741288 8.757131 9.424814 5.134340 8.676228 9.605066 8.946130 8.959209 9.620884 10.415364 2.526095 5.009105 0.000000 4.793154 5.772262 2.791248 7.194118 6.236224 7.040500 7.255288 8.620231 4.713444 7.848348 9.804765 3.441134 3.922199 2.170765 3.454874 1.094185 2.193372 2.585740 6.588710 6.502748 7.797791 7.389697 6.339588 8.048244 8.758941 8.866823 5.242726 7.298728 8.838700 8.114285 9.844132 9.938598 10.748785 5.016179 2.498408 4.348516 0.000000 6.982815 7.577186 2.133783 9.325369 8.420549 8.936995 9.449838 10.749760 6.614413 10.156259 11.890405 5.192416 5.129010 4.224853 4.098459 2.873044 2.777615 1.107710 8.647062 8.783988 9.624015 9.177438 8.503367 10.154626 10.793504 11.087730 6.979496 9.655813 11.152726 10.395265 11.806433 12.076359 12.842604 6.136183 4.759172 4.526566 2.377377 0.000000 8.116710 8.332458 2.048323 10.288135 9.585047 9.776720 10.244796 11.780300 7.621125 11.018953 12.778233 6.118656 5.717599 5.367212 4.432837 3.960696 3.329441 1.100001 9.912079 10.004586 10.308551 10.112701 9.221326 10.816883 11.905189 12.194308 8.101724 10.637600 12.063048 11.123435 12.605051 12.880842 13.788670 6.604086 6.061052 4.489640 3.679500 1.804850 0.000000 6.864224 7.386675 2.133277 9.081763 8.337575 8.786934 8.907839 10.589118 6.622450 9.528011 11.622204 5.187322 5.120517 4.223378 4.089932 2.873228 2.774158 1.107649 8.787856 8.630081 9.362622 9.238766 7.873302 9.549161 10.816685 10.898560 7.251025 9.087804 10.589684 9.583731 11.567560 11.644533 12.634615 6.119621 4.754626 4.513866 2.380294 1.808884 1.804890 0.000000 C15H22O3 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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,11,18,7,8,13,14,15,16,5,6,12,17,9,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:40OOOCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s1s2;s7;s8;s9;s12;s12;s13;s14;s3s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2232407 0.1605195 0.1533379 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= 11628 NPrTT= 58414 LenC2= 10055 LenP2D= 32204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.058946917670 -809.155804316164 -0.096857398493 -809.364171846193 -0.208367530030 -809.368972812445 -0.004800966252 -809.375991329752 -0.007018517307 -809.376794123265 -0.000802793513 -809.376835913732 -0.000041790467 -809.376840737296 -0.000004823565 -809.376655382575 0.000185354721 -809.376655616456 -0.000000233881 -809.376655633009 -0.000000016553 -809.376655788051 -0.000000155042 -809.376655791718 -0.000000003667 -809.376655791893 -0.000000000174 -809.376655791928 -0.000000000036 -809.376655792 15 8.052951085454e+02 -4.566273007317e+03 1.611984923398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239540. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.10D+02 1.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.01D+02 2.48D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.11D-01 6.81D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.55D-04 1.68D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D-08 7.99D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.87D-13 1.23D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 5.58D-16 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.90D-15 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.459 9.680 153.759 9.640 -9.942 122.373 356.555 14.263 287.894 29.067 -38.631 210.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2729.100S 2017-12-20T13:19:24.000+01:00 -18.78652 -18.76696 -18.76510 -9.99349 -9.95740 -9.94657 -9.94308 -9.94210 -9.91490 -9.90210 -9.90148 -9.89936 -9.89831 -9.89758 -9.89472 -9.88907 -9.88469 -9.87992 -0.96971 -0.96168 -0.90620 -0.77227 -0.75363 -0.69566 -0.67372 -0.67175 -0.65935 -0.63323 -0.61477 -0.59377 -0.55917 -0.54987 -0.54202 -0.51576 -0.48188 -0.47470 -0.45022 -0.44632 -0.43024 -0.41815 -0.41147 -0.40761 -0.40295 -0.39434 -0.38568 -0.38188 -0.36982 -0.36275 -0.35733 -0.35101 -0.34608 -0.33878 -0.32786 -0.32460 -0.32036 -0.30701 -0.30540 -0.30087 -0.29104 -0.27589 -0.27406 -0.26719 -0.26550 -0.26387 -0.21975 -0.21716 -0.20808 -0.18563 -0.02966 -0.02352 0.04894 0.05182 0.05921 0.07636 0.09240 0.09485 0.09888 0.10578 0.10613 0.11001 0.11963 0.12434 0.13782 0.14013 0.14227 0.15064 0.15519 0.15905 0.16241 0.16322 0.16754 0.16928 0.17211 0.17315 0.17739 0.17851 0.18680 0.19542 0.20020 0.20374 0.20988 0.22023 0.22415 0.22677 0.23433 0.23534 0.23737 0.25008 0.26488 0.27465 0.27704 0.28441 0.29101 0.29380 0.30335 0.30482 0.30846 0.31698 0.32406 0.33462 0.34113 0.34445 0.35421 0.36039 0.36894 0.37744 0.38210 0.39181 0.39491 0.40014 0.40666 0.41255 0.41303 0.41903 0.42615 0.43385 0.43836 0.45157 0.46233 0.47191 0.47401 0.49475 0.49833 0.51136 0.52161 0.52990 0.55071 0.57841 0.59131 0.59763 0.61119 0.62695 0.63695 0.65217 0.66394 0.68387 0.72742 0.74122 0.78655 0.79300 0.79771 0.85241 0.86621 0.87680 0.90240 0.90587 0.92215 0.93398 0.94285 0.95573 0.97290 0.98271 0.99936 1.00440 1.01981 1.03243 1.04679 1.04812 1.05289 1.05694 1.06765 1.08099 1.08957 1.10044 1.11900 1.13889 1.14163 1.15029 1.17100 1.17231 1.19852 1.20232 1.22399 1.22910 1.23620 1.29814 1.31549 1.32484 1.37225 1.39087 1.39801 1.47287 1.49593 1.76906 1.78372 1.82701 22.32406 22.46018 22.51591 22.52798 22.57970 22.58310 22.59061 22.60460 22.61999 22.65982 22.66371 22.68504 22.69317 22.73051 22.79416 41.54745 41.55894 41.56936 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 37 38 39 40 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250138 -0.247022 -0.266904 0.371293 -0.419947 -0.421497 -0.387832 -0.446069 -0.056036 -0.739412 -0.723706 0.358887 -0.360906 -0.410066 -0.351749 -0.345823 0.321008 -0.538514 0.186992 0.235642 0.236694 0.188423 0.252891 0.194492 0.197682 0.211365 0.187712 0.223445 0.215594 0.221446 0.222339 0.229331 0.218924 0.257169 0.264944 0.248043 0.237569 0.219489 0.243240 0.221003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.250138 -0.247022 -0.266904 0.371293 0.002687 0.003620 0.059551 -0.037021 0.131676 -0.078926 -0.053111 0.358887 -0.103737 -0.145122 -0.103706 -0.108254 0.321008 0.145219 0.00000 -6.50014268e-01 3.70760583e-01 -6.47469756e-01 2.43458579e+02 9.68041087e+00 1.53759052e+02 9.64040195e+00 -9.94181516e+00 1.22372664e+02 -26.9472 -8.3327 -5.6019 0.0002 0.0003 0.0006 19.1719 29.6222 63.2270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9931 28.4133 63.1995 80.3820 82.5589 93.1655 125.8188 167.1182 184.6437 200.2918 207.3392 225.3389 241.3100 243.7527 283.3016 290.8208 315.0614 337.4818 365.7132 383.1172 403.4877 414.3568 449.2123 472.9809 500.5607 505.3030 527.7859 582.7234 611.9172 629.5636 710.0781 722.3507 750.8038 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