Gaussian 09 GINC-KIMIK2074 CBGUSER 000263979 EM64L-G09RevD.01 6-Mar-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 224.1699999999999 0 1 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27291.inp" -scrdir="/scratch/" chk=000263979.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 000263979 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R42 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 15 18 4 5 7 19 6 13 20 10 11 21 8 12 22 9 23 24 9 17 25 26 14 27 28 15 29 30 16 31 32 33 34 35 15 36 37 18 38 39 18 40 1.2053 1.2131 1.5576 1.5438 1.5431 1.1189 1.5566 1.5291 1.118 1.5536 1.5427 1.1163 1.512 1.541 1.1246 1.537 1.1083 1.106 1.5047 1.3409 1.1091 1.1099 1.5329 1.1048 1.1021 1.5159 1.1042 1.1068 1.5278 1.1101 1.1075 1.0973 1.0949 1.0989 1.5163 1.105 1.1067 1.518 1.1084 1.1127 1.4764 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 4 5 5 7 3 3 3 6 6 13 3 3 3 10 10 11 4 4 4 8 8 12 3 3 3 9 9 23 6 6 9 7 7 7 8 8 25 5 5 5 14 14 27 5 5 5 15 15 29 6 6 6 16 16 31 4 4 4 33 33 34 10 10 10 15 15 36 1 1 11 12 12 12 18 18 38 8 8 18 2 2 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 7 19 7 19 19 6 13 20 13 20 20 10 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 17 17 8 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 11 14 14 18 38 39 38 39 39 18 40 40 16 17 17 111.9509 110.548 107.403 110.7058 108.0091 108.0551 107.8743 112.7694 108.2199 112.3438 107.3659 108.0602 112.6108 112.9559 108.8381 105.3085 108.3682 108.5804 108.984 113.8243 106.8813 113.3958 107.1465 106.1544 112.1396 109.774 110.3581 109.3751 109.0421 105.9577 113.7295 123.598 122.6704 110.7027 109.5129 110.364 111.3589 109.5597 105.211 106.7988 110.9955 110.9981 110.2138 111.4945 106.3985 106.4958 112.3323 112.4396 111.0563 109.1991 105.3618 114.0421 108.591 109.9423 108.768 109.5233 105.6217 111.8069 111.6979 111.2482 107.6738 106.7604 107.3949 106.1604 112.5716 112.1491 110.9295 109.838 105.2623 125.0382 125.1692 109.7924 111.8861 110.6767 110.4281 109.8304 108.1747 105.6271 122.6028 122.854 114.5414 121.3116 122.72 115.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 13 13 13 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 12 12 22 22 4 4 4 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 17 17 17 6 6 9 9 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 36 36 37 37 12 12 38 38 39 39 8 8 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 6 13 20 6 13 20 6 13 20 10 11 21 10 11 21 10 11 21 9 23 24 9 23 24 9 23 24 8 12 22 8 12 22 8 12 22 33 34 35 33 34 35 33 34 35 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 9 17 9 17 9 17 16 31 32 16 31 32 16 31 32 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 18 40 18 40 15 36 37 15 36 37 15 36 37 1 14 1 14 1 14 18 38 39 18 38 39 18 38 39 1 11 1 11 1 11 2 17 2 17 2 17 2 16 2 16 176.9169 -58.4329 61.0476 -59.1533 65.4969 -175.0227 58.5153 -176.8345 -57.354 -176.1753 -57.0314 63.6413 59.9834 179.1273 -60.2001 -58.1342 61.0097 -178.3177 55.2759 -66.5185 177.0568 179.9187 58.1243 -58.3004 -61.9918 176.2138 59.7892 60.4612 -171.8814 -55.0197 -64.4436 63.2138 -179.9245 176.8888 -55.4538 61.4079 -57.8542 62.8856 -177.118 64.3143 -174.9459 -54.9495 -177.4271 -56.6873 63.3091 147.4002 27.2378 -90.8746 23.8929 -96.2694 145.6181 -92.1459 147.6917 29.5793 -143.1997 95.015 -23.6379 -19.9123 -141.6976 99.6494 95.981 -25.8044 -144.4573 -59.8543 119.6281 172.2466 -8.2709 55.4556 -125.0619 -90.4318 148.1184 33.0136 34.9135 -86.5362 158.3589 152.2847 30.835 -84.2699 -51.3203 -174.4816 70.1487 70.702 -52.4594 -167.829 -173.8508 62.9878 -52.3818 54.477 176.5637 -67.465 -125.0109 -2.9242 113.0471 -2.7445 177.7572 176.6927 -2.8057 -18.5928 -140.1413 101.3695 102.0702 -19.4783 -137.9675 -140.0039 98.4476 -20.0416 -171.3812 8.7771 -48.7893 131.3689 66.9736 -112.8682 -50.391 -173.2357 70.161 70.9608 -51.884 -168.4872 -174.063 63.0923 -53.5109 -173.6963 6.1452 -51.1022 128.7393 64.8482 -115.3103 -142.8253 39.438 -19.5013 162.7621 95.3196 -82.417 168.7839 -13.5146 -11.6794 166.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 10555 LenP2D= 34814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.00D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00282 0.00397 0.00451 0.00514 0.00571 0.00658 0.00678 0.01181 0.01322 0.01520 0.01997 0.02130 0.02329 0.02462 0.02820 0.03268 0.03464 0.03591 0.03901 0.04065 0.04100 0.04242 0.04281 0.04476 0.04675 0.04715 0.04875 0.04987 0.05032 0.05179 0.05213 0.05383 0.05425 0.05581 0.05641 0.05765 0.05866 0.05987 0.06117 0.06564 0.06890 0.07094 0.08058 0.08236 0.08321 0.08546 0.08681 0.09051 0.09125 0.09547 0.09786 0.10199 0.10662 0.10721 0.12194 0.13757 0.14121 0.15743 0.16002 0.16068 0.16111 0.17522 0.17749 0.19328 0.19970 0.20488 0.21081 0.21806 0.23210 0.24865 0.24998 0.25934 0.26253 0.26881 0.27000 0.27384 0.27886 0.28009 0.28452 0.28899 0.29283 0.29562 0.29807 0.30214 0.30475 0.30788 0.31124 0.31589 0.31751 0.31850 0.32397 0.32486 0.32553 0.32631 0.32640 0.32746 0.32806 0.32879 0.32888 0.32986 0.33066 0.33113 0.33168 0.33236 0.33460 0.33997 0.34124 0.34288 0.34359 0.34872 0.55261 0.78144 0.99927 RFO step: Lambda=-2.48043736D-07. 1 2 3 0.00147636 0.00000132 0.00000000 0.00000095 0.00000025 0.00000025 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 R42 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.36859 2.39935 2.96131 2.92943 2.93319 2.10839 2.97376 2.92322 2.09792 2.95542 2.93246 2.09773 2.87599 2.93647 2.10536 2.94147 2.09414 2.08991 2.86217 2.58919 2.08834 2.09978 2.92272 2.09528 2.08408 2.90382 2.08478 2.10043 2.92536 2.09278 2.09302 2.08823 2.08802 2.08623 2.90553 2.08543 2.09608 2.89258 2.08727 2.09357 2.79261 2.07469 1.97782 1.93980 1.85349 1.95491 1.85988 1.86977 1.89402 1.98439 1.87554 1.97373 1.85171 1.87721 1.99305 1.99431 1.90183 1.79821 1.87739 1.89250 1.92161 2.02271 1.81786 1.97473 1.84771 1.86252 1.95739 1.91451 1.91934 1.90902 1.89734 1.86379 1.99477 2.15014 2.13815 1.93522 1.92582 1.88689 1.93722 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-0.00013 -0.00018 0.00013 -0.00019 0.00072 0.00041 0.00082 0.00092 0.00061 0.00103 0.00005 0.00021 -0.00017 -0.00001 -0.00096 -0.00074 -0.00126 -0.00097 -0.00076 -0.00127 -0.00076 -0.00055 -0.00106 -0.00309 -0.00267 -0.00368 -0.00326 -0.00422 -0.00380 0.00028 0.00021 -0.00008 0.00035 0.00029 -0.00001 0.00027 0.00021 -0.00009 0.00270 0.00228 0.00291 0.00249 0.00307 0.00265 -0.00077 -0.00085 -0.00075 -0.00083 -0.00067 -0.00075 0.00062 0.00069 0.00046 0.00054 2.36894 2.39956 2.96143 2.92978 2.93332 2.10842 2.97383 2.92312 2.09802 2.95550 2.93215 2.09763 2.87585 2.93632 2.10547 2.94158 2.09411 2.08985 2.86212 2.58922 2.08823 2.09973 2.92262 2.09507 2.08413 2.90391 2.08486 2.10020 2.92527 2.09276 2.09297 2.08811 2.08798 2.08619 2.90534 2.08538 2.09601 2.89242 2.08720 2.09358 2.79227 2.07460 1.97757 1.94008 1.85347 1.95501 1.85985 1.86968 1.89433 1.98455 1.87537 1.97386 1.85163 1.87681 1.99315 1.99435 1.90157 1.79859 1.87723 1.89242 1.92158 2.02277 1.81798 1.97463 1.84767 1.86253 1.95757 1.91442 1.91934 1.90886 1.89741 1.86379 1.99483 2.15006 2.13816 1.93497 1.92576 1.88686 1.93714 1.90482 1.87239 1.82764 1.90932 1.96641 1.92217 1.96125 1.87698 1.84229 2.01507 1.92858 1.93262 1.87734 1.86445 2.00789 1.88339 1.91366 1.87783 1.91760 1.85686 1.95689 1.94331 1.93268 1.88367 1.88007 1.86337 1.83049 2.00994 1.94328 1.93594 1.87807 1.86321 2.19367 2.19485 1.89466 1.96998 1.93916 1.93715 1.89035 1.86231 1.85979 2.15288 2.10869 2.02141 2.12288 2.12158 2.03722 3.06079 -1.00927 1.06553 -1.00262 1.21050 -2.99788 1.02511 -3.04495 -0.97015 -3.00476 -0.93991 1.17942 1.06651 3.13135 -1.03251 -0.97283 1.09201 -3.07185 0.95981 -1.16497 3.07347 -3.09134 1.06706 -0.97769 -1.05793 3.10047 1.05573 1.00827 -3.00599 -0.96591 -1.21100 1.05792 3.09801 3.01904 -0.99522 1.04486 -1.16789 0.94457 3.01491 1.00298 3.11543 -1.09741 3.04133 -1.12940 0.94094 2.81708 0.75728 -1.32945 0.64375 -1.41605 2.78041 -1.35354 2.86984 0.78311 -2.69722 1.44538 -0.67251 -0.52468 -2.66527 1.50003 1.46160 -0.67898 -2.79687 -1.00458 2.11997 2.98419 -0.17445 0.95044 -2.20819 -1.62675 2.56019 0.54463 0.61644 -1.47980 2.78783 2.64139 0.54515 -1.47041 -0.89601 -3.04932 1.19124 1.23195 -0.92136 -2.96399 -3.02225 1.10763 -0.93500 0.93339 3.08013 -1.14307 -2.19130 -0.04455 2.01544 -0.06877 3.09593 3.05440 -0.06409 -0.51256 -2.64552 1.51362 1.53847 -0.59448 -2.71854 -2.65257 1.49766 -0.62639 -2.92455 0.21661 -0.73209 2.40907 1.29924 -1.84279 -0.81904 -2.94643 1.27067 1.28025 -0.84713 -2.91322 -2.98836 1.16744 -0.89865 -2.95700 0.18503 -0.77661 2.36542 1.25545 -1.88571 -2.62504 0.57476 -0.47039 2.72941 1.52582 -1.55757 3.05820 -0.14156 -0.10544 2.97799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000019 0.008985 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.743284e-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 R42 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 15 18 4 5 7 19 6 13 20 10 11 21 8 12 22 9 23 24 9 17 25 26 14 27 28 15 29 30 16 31 32 33 34 35 15 36 37 18 38 39 18 40 1.2534 1.2697 1.5671 1.5502 1.5522 1.1157 1.5736 1.5469 1.1102 1.5639 1.5518 1.1101 1.5219 1.5539 1.1141 1.5566 1.1082 1.1059 1.5146 1.3701 1.1051 1.1112 1.5466 1.1088 1.1028 1.5366 1.1032 1.1115 1.548 1.1075 1.1076 1.105 1.1049 1.104 1.5375 1.1036 1.1092 1.5307 1.1045 1.1079 1.4778 1.0979 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 4 5 5 7 3 3 3 6 6 13 3 3 3 10 10 11 4 4 4 8 8 12 3 3 3 9 9 23 6 6 9 7 7 7 8 8 25 5 5 5 14 14 27 5 5 5 15 15 29 6 6 6 16 16 31 4 4 4 33 33 34 10 10 10 15 15 36 1 1 11 12 12 12 18 18 38 8 8 18 2 2 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 7 19 7 19 19 6 13 20 13 20 20 10 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 17 17 8 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 11 14 14 18 38 39 38 39 39 18 40 40 16 17 17 113.3208 111.1421 106.197 112.0082 106.5635 107.1298 108.5192 113.697 107.4603 113.0862 106.0954 107.5564 114.1934 114.2656 108.9671 103.0299 107.5666 108.4324 110.1002 115.893 104.1559 113.1436 105.866 106.7144 112.15 109.6933 109.97 109.379 108.7097 106.7875 114.2922 123.1937 122.5068 110.8798 110.3413 108.111 110.9947 109.1305 107.2626 104.7176 109.3941 112.6796 110.1373 112.3613 107.5362 105.5475 115.4719 110.4464 110.7618 107.5637 106.8368 115.0374 107.9073 109.6433 107.5966 109.8778 106.3887 112.1158 111.3456 110.7392 107.9196 107.7201 106.7688 104.8911 115.1379 111.3532 110.9355 107.6096 106.738 125.7018 125.7537 108.5445 112.8735 111.1064 110.9841 108.3053 106.7209 106.5476 123.3483 120.828 115.8117 121.6418 121.5596 116.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 13 13 13 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 12 12 22 22 4 4 4 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 17 17 17 6 6 9 9 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 36 36 37 37 12 12 38 38 39 39 8 8 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 6 13 20 6 13 20 6 13 20 10 11 21 10 11 21 10 11 21 9 23 24 9 23 24 9 23 24 8 12 22 8 12 22 8 12 22 33 34 35 33 34 35 33 34 35 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 9 17 9 17 9 17 16 31 32 16 31 32 16 31 32 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 18 40 18 40 15 36 37 15 36 37 15 36 37 1 14 1 14 1 14 18 38 39 18 38 39 18 38 39 1 11 1 11 1 11 2 17 2 17 2 17 2 16 2 175.3161 -57.9122 60.9944 -57.5097 69.2619 -171.8315 58.6691 -174.5592 -55.6526 -172.203 -53.9312 67.5132 61.0782 179.3501 -59.2056 -55.7718 62.5001 -176.0556 55.0396 -66.7102 176.1315 -177.0728 61.1774 -55.9809 -60.564 177.6862 60.5278 57.802 -172.1915 -55.3105 -69.3209 60.6856 177.5666 173.0157 -56.9779 59.9032 -66.8904 54.1333 172.7664 57.453 178.4767 -62.8902 174.258 -64.7184 53.9148 161.4166 43.3931 -76.1659 36.9159 -81.1077 159.3334 -77.5202 164.4562 44.8973 -154.6287 82.6809 -38.6516 -30.1753 -152.8656 85.8018 83.6326 -39.0577 -160.3903 -57.5329 121.5025 171.0043 -9.9603 54.4758 -126.4889 -93.2376 146.657 31.1782 35.2931 -84.8122 159.7089 151.3195 31.2142 -84.2647 -51.3364 -174.7298 68.2542 70.593 -52.8004 -169.8163 -173.1514 63.4551 -53.5608 53.4379 176.4548 -65.5401 -125.6049 -2.588 115.4171 -3.943 177.3715 175.0144 -3.6711 -29.3129 -151.5343 86.7957 88.2035 -34.0179 -155.6879 -151.9374 85.8412 -35.8287 -167.3875 12.5637 -41.7344 138.2168 74.6826 -105.3662 -46.9435 -168.8301 72.8089 73.3328 -48.5538 -166.9148 -171.2361 66.8773 -51.4837 -169.5781 10.4708 -44.663 135.3858 71.7565 -108.1947 -150.3599 32.9799 -26.9085 156.4313 87.4611 -89.1991 175.1865 -8.1504 -6.0674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.688525 0.000000 4.859229 6.259002 0.000000 5.455965 5.251026 1.557553 0.000000 3.612357 7.525065 1.543779 2.570389 0.000000 6.810568 4.172048 2.517353 1.556550 3.912242 0.000000 6.084464 5.875637 1.543143 2.548430 2.539516 2.954313 0.000000 7.696669 3.567642 2.921468 2.498068 4.364908 1.512036 2.502399 0.000000 7.364282 4.859469 2.555687 2.985383 3.917091 2.526196 1.537041 1.504738 0.000000 3.602301 8.688347 2.577038 3.961669 1.553592 5.090807 3.047551 5.320723 4.468496 0.000000 2.418356 8.281617 2.573110 3.051511 1.542692 4.456047 3.929863 5.315919 5.128029 2.461522 0.000000 7.700457 3.579450 3.921981 2.595223 5.151937 1.540969 4.435015 2.551713 3.899803 6.467646 5.418730 0.000000 5.935208 5.014912 2.570531 1.529099 3.059065 2.563330 3.102789 3.035672 3.663661 4.525778 3.618464 3.132046 0.000000 2.420137 9.976637 3.796953 4.965300 2.477872 6.232520 4.535045 6.680299 5.944215 1.532863 2.480607 7.481538 5.469467 0.000000 1.205293 9.736079 3.751513 4.517645 2.450657 5.879002 4.903555 6.638716 6.221334 2.437723 1.515855 6.907381 5.031988 1.516258 0.000000 8.704012 2.385370 4.789496 3.435128 5.938867 2.574273 4.984020 2.887135 4.376850 7.300073 6.367441 1.527754 3.306782 8.384322 7.875273 0.000000 8.900070 2.363802 4.174302 3.557947 5.528464 2.515566 3.589861 1.340885 2.498103 6.517434 6.492241 2.887006 3.661577 7.893907 7.849655 2.538513 0.000000 9.495393 1.213086 5.073397 4.047752 6.354325 2.973741 4.803204 2.472068 3.871902 7.539469 7.087660 2.523376 3.930019 8.804436 8.542342 1.518023 1.476408 0.000000 4.859317 6.701898 1.118908 2.172652 2.168707 2.701690 2.168761 3.263577 2.798759 2.786228 2.809274 4.100650 3.507752 3.884812 3.826381 5.221102 4.600110 5.514334 0.000000 4.928326 5.935501 2.182833 1.117984 2.806599 2.170609 3.502754 3.450226 3.979050 4.225103 2.674349 2.780895 2.155918 4.931766 4.169830 3.839398 4.478511 4.749346 2.463717 0.000000 4.074158 7.401301 2.177698 2.833800 1.116327 4.254521 2.772320 4.543436 4.200458 2.180109 2.173375 5.382786 2.720116 2.984492 2.996012 5.903437 5.529658 6.289690 3.091813 3.213392 0.000000 6.725771 4.924093 2.664887 2.168932 4.099105 1.124612 3.226703 2.133927 2.715102 5.074148 4.520575 2.145617 3.503676 6.166144 5.832009 3.451650 3.235190 3.789314 2.360994 2.472214 4.697789 0.000000 6.359146 5.756362 2.183313 2.842155 2.766470 3.426891 1.108310 2.835330 2.172818 3.384040 4.216094 4.738518 2.805373 4.807182 5.185671 4.984359 3.628165 4.758358 3.092463 3.860099 2.533241 3.982719 0.000000 6.080450 6.838318 2.189080 3.513777 2.776022 3.937649 1.106017 3.450328 2.166808 2.667270 4.216973 5.456804 4.114283 4.196428 4.883112 6.065669 4.504494 5.807824 2.504206 4.344789 3.116246 4.001974 1.767949 0.000000 8.233408 4.899943 3.507991 3.966593 4.709642 3.489040 2.175182 2.170251 1.109098 5.095022 6.044317 4.717138 4.377259 6.618373 7.058424 4.923491 2.634817 4.108339 3.822386 5.013376 4.841767 3.749907 2.455705 2.517646 0.000000 7.475627 5.439636 2.896512 3.478897 4.292466 2.841538 2.186692 2.148100 1.109886 4.646200 5.369869 4.203796 4.472011 6.069402 6.369755 4.935369 3.170617 4.476318 2.690051 4.288955 4.813082 2.568862 3.090499 2.462696 1.762923 0.000000 4.139847 8.701811 2.635842 4.143872 2.205489 5.000649 2.996583 5.187457 4.187208 1.104799 3.027752 6.447558 4.997965 2.177278 3.047461 7.404416 6.444871 7.554296 2.435000 4.421767 3.054357 4.766114 3.639877 2.422041 4.829384 4.109749 0.000000 4.442497 8.787363 3.097792 4.480572 2.203470 5.556883 3.055296 5.511114 4.521364 1.102073 3.368881 6.971243 4.796224 2.191394 3.320238 7.627998 6.591693 7.700632 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3.834769 2.338761 2.405900 4.710032 0.000000 6.440640 5.800345 2.190112 2.867604 2.826848 3.445354 1.108172 2.860774 2.189895 3.508648 4.279664 4.783487 2.908573 4.829163 5.235396 5.078814 3.681939 4.801304 3.087080 3.882235 2.599201 3.964852 0.000000 6.220757 6.906195 2.192003 3.531804 2.789012 3.964456 1.105931 3.471510 2.179529 2.743441 4.248492 5.500088 4.199831 4.270594 4.968716 6.151890 4.553229 5.855877 2.495507 4.338968 3.107825 3.991175 1.777376 0.000000 8.396905 4.932490 3.533760 4.002251 4.765668 3.504294 2.200003 2.171317 1.105101 5.198227 6.108693 4.733727 4.510912 6.714848 7.169304 4.966879 2.650197 4.123672 3.816037 5.019558 4.917435 3.737536 2.487061 2.543604 0.000000 7.630405 5.549406 2.871105 3.465074 4.265954 2.845101 2.175511 2.152150 1.111156 4.645893 5.356251 4.211829 4.540091 6.152138 6.453572 4.977804 3.212008 4.526546 2.630365 4.227205 4.805950 2.543667 3.087544 2.447698 1.784573 0.000000 4.056902 8.985092 2.745119 4.203579 2.197027 5.110665 3.284263 5.396501 4.453800 1.108775 2.845723 6.543674 5.131197 2.191399 2.931404 7.603775 6.708452 7.784865 2.462460 4.356572 3.080025 4.791478 3.956159 2.778372 5.156581 4.283680 0.000000 4.566350 8.868948 3.038858 4.493744 2.234335 5.530617 2.997331 5.485063 4.438622 1.102846 3.416287 6.996971 4.942663 2.214995 3.390966 7.753328 6.626287 7.761180 3.359666 4.941057 2.455952 5.536023 3.201037 2.361588 4.871354 4.636849 1.783966 0.000000 2.757565 8.260185 3.118316 3.078309 2.257804 4.568777 4.502141 5.565615 5.632402 3.416662 1.103219 5.315040 3.280026 3.357396 2.186368 6.215284 6.660880 7.061342 3.522682 2.548252 2.474543 4.761362 4.631753 4.969662 6.562044 5.932190 3.923258 4.288947 0.000000 2.892620 8.468843 2.724832 3.134151 2.201947 4.308734 4.211079 5.339126 5.185731 2.903498 1.111502 5.258456 4.061617 3.105001 2.151160 6.471851 6.617071 7.206310 2.525908 2.534705 3.083679 4.076509 4.748239 4.480026 6.198097 5.150990 2.883662 3.957699 1.778447 0.000000 8.578943 3.878528 4.643068 3.503138 5.988967 2.167802 5.089197 3.002542 4.292318 7.190426 6.237287 1.107454 4.258707 8.292526 7.749122 2.158570 3.249410 2.896360 4.562643 3.591581 6.396648 2.287201 5.538573 6.019066 5.060861 4.336232 7.023388 7.647884 6.128643 5.817260 0.000000 7.409735 4.581168 4.181772 2.719456 5.207752 2.190548 5.001541 3.486761 4.727615 6.609042 5.181785 1.107577 3.182184 7.475962 6.707135 2.188400 3.940569 3.510833 4.328046 2.487282 5.494798 2.655499 5.281630 6.005874 5.619288 4.984680 6.638516 7.185095 4.819138 4.889256 1.773514 0.000000 6.694596 4.635525 2.945532 2.213847 3.581600 2.864496 2.958610 2.845049 3.414082 4.924655 4.435180 3.528317 1.105042 5.902233 5.705454 3.436643 3.263347 3.641622 3.940613 3.099125 3.138865 3.858838 2.389371 3.976840 3.912201 4.361614 5.466684 5.002606 4.208317 4.916471 4.556073 3.807512 0.000000 5.148079 6.204100 2.835198 2.204099 2.751556 3.566276 3.555435 4.122406 4.489851 4.239615 3.124594 4.213650 1.104931 4.815957 4.316333 4.513899 4.848296 5.140807 3.815387 2.542742 2.211011 4.330287 3.160910 4.394323 5.195572 5.228389 4.927510 4.587409 2.637759 3.799936 5.266890 4.037903 1.786994 0.000000 6.483859 4.890322 3.557688 2.195715 4.088507 2.885628 4.206895 3.619854 4.558823 5.631261 4.323391 2.896195 1.103986 6.359694 5.722089 2.945758 4.039113 3.872825 4.338962 2.462564 3.828770 3.842628 3.943738 5.248017 5.281064 5.281871 6.099725 6.017178 3.747969 4.642496 3.998736 2.673415 1.783964 1.772999 0.000000 2.775561 11.025421 4.699213 5.925579 3.429937 7.154153 5.377773 7.588805 6.751771 2.249452 3.343911 8.452515 6.493527 1.103562 2.189621 9.467334 8.860074 9.821892 4.657049 5.846871 3.892490 6.951044 5.716919 4.896484 7.401643 6.717894 2.470636 2.796381 4.251965 3.707423 9.051840 8.319746 6.942841 5.894682 7.391310 0.000000 2.875333 10.406627 4.434831 5.508513 2.948374 6.905035 4.983129 7.237963 6.510790 2.207195 3.127322 8.153286 5.657149 1.109199 2.150868 8.930059 8.376451 9.265283 4.813172 5.580811 2.875166 6.983386 4.975840 4.666053 7.075336 6.769929 3.090350 2.452802 3.754948 3.955611 8.925138 8.024284 6.000629 4.878897 6.563503 1.775732 0.000000 9.732299 2.591684 5.920467 4.522020 7.100608 3.559246 6.162368 3.943546 5.457725 8.494679 7.414250 2.201784 4.421990 9.526709 8.941597 1.104535 3.441067 2.150589 6.244324 4.769324 7.143405 4.279619 6.183089 7.230728 5.959668 5.917351 8.602464 8.825496 7.024648 7.289471 2.436632 2.587884 4.465201 5.430074 3.745015 10.443187 9.932982 0.000000 8.550801 2.918975 4.843642 3.440255 5.835957 2.993958 5.068341 3.327067 4.722519 7.286086 6.252802 2.202752 2.880482 8.254127 7.727955 1.107870 3.024548 2.132177 5.436707 3.866325 5.683673 4.012983 4.866839 6.172807 5.235054 5.427278 7.581159 7.552775 5.807721 6.361333 3.083499 2.490327 2.837918 3.841690 2.196742 9.244736 8.525012 1.773249 0.000000 9.802975 2.624299 4.885436 4.526596 6.234133 3.544030 3.974401 2.150433 2.767898 7.094269 7.358476 3.995798 4.635254 8.514976 8.658503 3.535938 1.097876 2.191353 5.287948 5.499771 6.219866 4.145232 3.916752 4.723571 2.424777 3.462311 7.158256 6.910182 7.490286 7.429339 4.255233 5.037997 3.903600 5.589767 4.947674 9.338200 8.823205 4.318629 3.929408 0.000000 1.1005061 0.1906438 0.1732321 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= 219 219 219 219 219 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 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= 10508 LenP2D= 34534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.01D-03 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.883840582225 -772.031180954878 -0.147340372654 -772.191698404635 -0.160517449757 -771.163555981130 1.028142423505 -772.178568043334 -1.015012062204 -772.297385969938 -0.118817926605 -772.298837167559 -0.001451197621 -772.299036581046 -0.000199413486 -772.299087529913 -0.000050948867 -772.299296891527 -0.000209361614 -772.299296990292 -0.000000098766 -772.299297192463 -0.000000202170 -772.299297630373 -0.000000437910 -772.299297683014 -0.000000052641 -772.299297685812 -0.000000002798 -772.299297686123 -0.000000000311 -772.299297686168 -0.000000000045 -772.299297686136 0.000000000031 -772.299297686 18 7.691588995405e+02 -4.501897935756e+03 1.608023275520e+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. 8.87247026e-01 -8.57405885e-01 -2.02607565e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056548255 0.052255924 -0.012705800 -0.079101129 -0.007823692 0.020060212 0.002168533 0.001163747 0.004855694 0.005987139 0.000681388 -0.009465941 -0.002970029 0.000894652 -0.000147176 0.000447289 0.004880200 -0.008906279 0.004963384 -0.004183664 0.000048738 0.018960023 -0.004795715 -0.011909767 -0.006357531 -0.012107821 0.000166218 -0.000333667 -0.008605682 0.002751044 -0.011504868 0.002626236 0.004290807 0.001733179 0.005158282 -0.008249829 -0.002100830 0.003175852 0.004768708 0.005202510 -0.013589997 0.001368427 -0.040298910 -0.037279076 0.009627157 -0.001701163 0.013139817 0.004058444 -0.021696277 0.002112631 0.008637632 0.064103214 0.008346072 -0.015008700 0.000380438 0.000568873 0.003240280 -0.002824733 -0.004198134 0.001228535 0.000907639 -0.001260378 -0.004924651 0.000916509 -0.000363344 0.007508658 0.000067840 0.000136649 -0.000438818 0.000531658 0.000428666 -0.000656373 -0.001012943 0.002325648 0.000138897 0.002922001 0.002286880 -0.001010845 -0.001558210 0.001050552 -0.002149357 -0.000536892 -0.001940146 -0.000031738 0.002674058 0.001967663 -0.000608055 0.001187067 -0.001530796 -0.002356026 -0.000664768 -0.000456533 0.001938488 0.001415691 -0.000210983 -0.000439163 -0.002121017 -0.002935212 0.002666803 0.004798851 0.002384293 0.002794123 0.002446830 0.002651905 0.000518039 0.001497402 0.002392059 -0.000443432 0.000084980 0.002926528 0.001026271 -0.000790849 -0.003738013 0.000251952 -0.004171354 -0.002504053 -0.003044999 -0.000199317 -0.006031280 0.000551823 0.079101129 0.013853081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.315681472956 -772.315712268294 -0.000030795338 -772.315709386105 0.000002882189 -772.315712709070 -0.000003322965 -772.315712770998 -0.000000061928 -772.315712781353 -0.000000010355 -772.315712784679 -0.000000003325 -772.315712784735 -0.000000000056 -772.315712784795 -0.000000000060 -772.315712784769 0.000000000026 -772.315712785 10 7.683195541781e+02 -4.463974798878e+03 1.589535142143e+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. (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 V V V V V V V V V V V V 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13254 0.85914 0.97966 0.85297 1.19806 1.20439 0.96555 0.31252 0.32997 0.34591 1.13255 0.85914 0.97686 0.86738 1.04645 1.35015 0.96353 0.23741 0.45514 0.34454 1.17435 0.81400 0.71964 0.61762 0.86116 0.85619 0.88881 0.02784 -0.01391 0.10269 1.17436 0.81398 0.71767 0.63874 0.85214 0.88326 0.86351 0.03168 0.11215 0.02555 1.17434 0.81405 0.71979 0.59444 0.86707 0.84031 0.90342 0.02798 -0.02306 0.16049 1.17430 0.81394 0.71666 0.64957 0.87158 0.86235 0.89413 0.05304 0.00760 0.13765 1.17428 0.81416 0.72001 0.65452 0.86452 0.89085 0.90300 0.09621 0.17082 0.20221 1.17452 0.81384 0.76225 0.38554 0.90288 0.89155 0.73508 -0.12172 -0.20213 0.10594 1.17425 0.81413 0.71941 0.70196 0.87801 0.89115 0.91126 0.15773 0.14943 0.23225 1.17429 0.81420 0.72077 0.64943 0.84344 0.89649 0.91820 0.08086 0.16847 0.21938 1.17425 0.81412 0.72261 0.66877 0.86369 0.91059 0.91123 0.09545 0.17192 0.24221 1.17428 0.81422 0.71911 0.66334 0.87880 0.88996 0.89251 0.12863 0.17235 0.17028 1.17421 0.81427 0.71909 0.72698 0.92259 0.91981 0.87353 0.23810 0.24302 0.15525 1.17426 0.81416 0.72483 0.64589 0.90040 0.86016 0.92126 0.13906 0.10433 0.23772 1.17475 0.81382 0.79673 0.36897 0.88959 0.88641 0.64050 0.07436 0.07239 0.17034 1.17425 0.81415 0.72302 0.66358 0.90508 0.88416 0.89474 0.16168 0.14952 0.15887 1.17438 0.81394 0.74555 0.61821 0.89974 0.91520 0.80831 0.13343 0.22074 0.24595 1.17465 0.81389 0.79373 0.34849 0.84312 0.92789 0.68482 0.04531 0.02849 0.15468 0.51502 0.29363 0.51996 0.24802 0.51760 0.23920 0.51284 0.27618 0.51388 0.26373 0.51685 0.25269 0.51358 0.25202 0.50929 0.27264 0.51322 0.28094 0.51590 0.24791 0.50953 0.22901 0.50407 0.25897 0.51440 0.26449 0.51312 0.27744 0.51114 0.25654 0.51304 0.25829 0.51325 0.26047 0.50771 0.24228 0.50493 0.24784 0.50891 0.24212 0.50981 0.25302 0.51079 0.23074 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.180695 -0.233154 -0.048389 -0.113039 -0.078824 -0.180815 -0.490577 0.552239 -0.629575 -0.485535 -0.574837 -0.503469 -0.786847 -0.522056 0.112134 -0.529043 -0.575452 0.184934 0.191343 0.232017 0.243205 0.210975 0.222388 0.230460 0.234403 0.218074 0.205841 0.236188 0.261464 0.236956 0.221117 0.209437 0.232321 0.228676 0.226275 0.250008 0.247227 0.248975 0.237179 0.258470 0.00000 9.45150715e-01 -8.93284385e-01 -4.84036120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4023 -2.2705 -1.2303 3.5270 -165.5143 -106.5691 -105.9223 -15.6567 8.0670 -0.3785 -39.5124 19.4328 20.0796 -15.6567 8.0670 -0.3785 70.6247 -13.3696 -6.1956 -36.8547 -83.1005 -32.6363 9.2179 -0.6535 0.9042 4.8702 -8838.0232 -1123.5763 -401.0052 -445.1876 252.6824 4.1113 -1.0898 3.4941 -0.8789 -1362.5649 -1145.6199 -255.7226 -12.3243 -2.7948 11.5828 0 -772.3157128 2.216E-9 4.376E-5 -29.3765324,14.4478349,14.9286975,-11.6403953,5.9976063,-0.281389 C01 [X(C16H22O2)] 0.9451507 -0.8932844 -0.4840361 @ 0.000109785 0.000084818 -0.000027430 -0.000103503 0.000035382 0.000034506 -0.000053315 -0.000026948 0.000000002 0.000002940 -0.000025037 0.000013386 0.000064341 0.000097550 -0.000038122 -0.000031600 0.000040540 0.000037385 0.000021282 -0.000038008 -0.000012797 0.000033371 0.000022528 -0.000021543 -0.000044519 -0.000026677 -0.000042614 0.000024502 -0.000065100 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-0.000042472 -0.000030361 0.000033650 0.000005370 0.000014498 0.000007488 0.000001976 0.000015846 0.000009474 0.000037257 -0.000018423 224.1699999999999 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000263979 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1808.inp" -scrdir="/scratch/" chk=000263979-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 000263979 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000188 0.000048 0.019061 0.003240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.8044055240 224 520 224 67 67 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 0 224.1699999999999 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.889716 0.000000 4.998878 6.364757 0.000000 5.561519 5.376608 1.567059 0.000000 3.666737 7.664353 1.550190 2.604253 0.000000 6.980587 4.282231 2.549225 1.573646 3.958863 0.000000 6.214887 5.948869 1.552178 2.572848 2.572105 2.983512 0.000000 7.860664 3.651341 2.952680 2.537455 4.425469 1.521909 2.529305 0.000000 7.535385 4.930127 2.579534 3.018755 3.959919 2.550840 1.556558 1.514597 0.000000 3.657075 8.851397 2.614598 4.009764 1.563939 5.153541 3.131883 5.407166 4.547178 0.000000 2.486000 8.445361 2.605451 3.092167 1.551794 4.514830 3.976723 5.386245 5.183938 2.438917 0.000000 7.891820 3.703284 3.979978 2.650791 5.236801 1.553912 4.483529 2.567070 3.929129 6.556361 5.517298 0.000000 5.910721 5.164275 2.607114 1.546898 3.121579 2.603514 3.194493 3.152569 3.779635 4.624981 3.640547 3.194360 0.000000 2.487395 10.108257 3.868643 5.019158 2.463133 6.339324 4.598017 6.778314 6.044172 1.546636 2.495614 7.611443 5.456704 0.000000 1.253406 9.899691 3.838415 4.582629 2.459185 5.995743 4.985254 6.752118 6.335238 2.445060 1.536633 7.050189 5.008443 1.537538 0.000000 8.911036 2.448309 4.894076 3.547377 6.093926 2.616701 5.075508 2.932917 4.436097 7.466072 6.532522 1.548036 3.456379 8.541712 8.049520 0.000000 9.077714 2.400000 4.236343 3.630603 5.630894 2.544938 3.644006 1.370142 2.530164 6.648668 6.602493 2.905070 3.817400 8.009513 7.984164 2.561329 0.000000 9.668023 1.269680 5.142191 4.129380 6.464590 3.017210 4.855436 2.507445 3.908427 7.672142 7.211774 2.565442 4.062337 8.916512 8.676983 1.530686 1.477783 0.000000 5.084546 6.798256 1.115712 2.162377 2.152679 2.714265 2.161996 3.260755 2.791740 2.785409 2.833345 4.133526 3.525028 4.029741 3.978058 5.290635 4.627314 5.558018 0.000000 5.059929 6.074979 2.175347 1.110172 2.829384 2.162758 3.507728 3.462387 3.980190 4.236376 2.717553 2.832028 2.159032 4.996306 4.251622 3.956935 4.532655 4.831414 2.424725 0.000000 3.993943 7.576384 2.180358 2.902596 1.110069 4.334092 2.799902 4.641563 4.260813 2.173962 2.174773 5.516192 2.835558 2.815372 2.883138 6.120320 5.678167 6.449185 3.074806 3.284982 0.000000 6.908791 5.054241 2.653568 2.138956 4.084958 1.114108 3.217475 2.117675 2.708406 5.069292 4.526838 2.156775 3.504187 6.268839 5.941779 3.482809 3.250134 3.834769 2.338761 2.405901 4.710033 0.000000 6.440640 5.800344 2.190111 2.867604 2.826849 3.445354 1.108172 2.860774 2.189894 3.508647 4.279664 4.783487 2.908573 4.829163 5.235396 5.078814 3.681939 4.801304 3.087081 3.882235 2.599201 3.964852 0.000000 6.220757 6.906194 2.192003 3.531803 2.789012 3.964455 1.105931 3.471510 2.179528 2.743441 4.248492 5.500087 4.199831 4.270594 4.968716 6.151889 4.553228 5.855876 2.495507 4.338969 3.107826 3.991175 1.777377 0.000000 8.396905 4.932490 3.533759 4.002250 4.765668 3.504294 2.200002 2.171317 1.105100 5.198226 6.108692 4.733726 4.510911 6.714848 7.169304 4.966878 2.650197 4.123672 3.816037 5.019558 4.917435 3.737536 2.487061 2.543603 0.000000 7.630406 5.549405 2.871104 3.465074 4.265954 2.845101 2.175511 2.152150 1.111156 4.645893 5.356251 4.211828 4.540090 6.152138 6.453572 4.977804 3.212008 4.526545 2.630365 4.227205 4.805950 2.543668 3.087544 2.447697 1.784572 0.000000 4.056902 8.985091 2.745119 4.203579 2.197027 5.110665 3.284264 5.396501 4.453800 1.108775 2.845722 6.543674 5.131196 2.191398 2.931403 7.603775 6.708452 7.784864 2.462460 4.356572 3.080024 4.791478 3.956159 2.778372 5.156580 4.283679 0.000000 4.566350 8.868948 3.038858 4.493744 2.234334 5.530617 2.997331 5.485063 4.438622 1.102845 3.416287 6.996971 4.942663 2.214995 3.390965 7.753328 6.626287 7.761180 3.359666 4.941057 2.455952 5.536024 3.201037 2.361588 4.871354 4.636849 1.783966 0.000000 2.757565 8.260185 3.118316 3.078309 2.257804 4.568777 4.502141 5.565615 5.632402 3.416663 1.103219 5.315040 3.280025 3.357396 2.186368 6.215285 6.660880 7.061342 3.522682 2.548252 2.474543 4.761362 4.631753 4.969662 6.562044 5.932190 3.923258 4.288946 0.000000 2.892621 8.468842 2.724832 3.134151 2.201947 4.308734 4.211079 5.339126 5.185731 2.903499 1.111502 5.258455 4.061616 3.105001 2.151160 6.471851 6.617071 7.206309 2.525908 2.534705 3.083679 4.076509 4.748239 4.480026 6.198096 5.150990 2.883661 3.957699 1.778447 0.000000 8.578944 3.878528 4.643069 3.503138 5.988968 2.167803 5.089198 3.002542 4.292319 7.190427 6.237288 1.107454 4.258708 8.292526 7.749122 2.158571 3.249410 2.896359 4.562644 3.591581 6.396648 2.287201 5.538573 6.019066 5.060862 4.336233 7.023388 7.647884 6.128644 5.817260 0.000000 7.409736 4.581167 4.181772 2.719457 5.207753 2.190548 5.001541 3.486761 4.727616 6.609042 5.181785 1.107577 3.182184 7.475962 6.707136 2.188401 3.940569 3.510833 4.328046 2.487282 5.494798 2.655499 5.281630 6.005874 5.619289 4.984680 6.638515 7.185095 4.819138 4.889256 1.773514 0.000000 6.694597 4.635525 2.945531 2.213846 3.581601 2.864495 2.958610 2.845049 3.414082 4.924655 4.435180 3.528317 1.105042 5.902232 5.705454 3.436643 3.263347 3.641622 3.940613 3.099125 3.138865 3.858839 2.389371 3.976840 3.912201 4.361613 5.466684 5.002606 4.208317 4.916471 4.556073 3.807512 0.000000 5.148079 6.204100 2.835198 2.204099 2.751556 3.566276 3.555435 4.122406 4.489851 4.239615 3.124595 4.213650 1.104931 4.815957 4.316333 4.513899 4.848296 5.140808 3.815387 2.542742 2.211011 4.330288 3.160910 4.394323 5.195572 5.228389 4.927510 4.587409 2.637759 3.799936 5.266890 4.037903 1.786994 0.000000 6.483859 4.890322 3.557688 2.195715 4.088508 2.885628 4.206895 3.619854 4.558824 5.631262 4.323392 2.896195 1.103986 6.359694 5.722090 2.945759 4.039113 3.872825 4.338963 2.462564 3.828771 3.842629 3.943738 5.248017 5.281064 5.281872 6.099725 6.017178 3.747969 4.642497 3.998737 2.673415 1.783964 1.772999 0.000000 2.775561 11.025420 4.699213 5.925579 3.429936 7.154153 5.377773 7.588804 6.751770 2.249452 3.343910 8.452515 6.493526 1.103562 2.189620 9.467334 8.860073 9.821891 4.657049 5.846870 3.892489 6.951044 5.716919 4.896484 7.401642 6.717893 2.470636 2.796380 4.251965 3.707423 9.051840 8.319746 6.942841 5.894682 7.391310 0.000000 2.875334 10.406626 4.434831 5.508513 2.948373 6.905035 4.983129 7.237962 6.510789 2.207195 3.127322 8.153285 5.657148 1.109199 2.150868 8.930059 8.376450 9.265283 4.813172 5.580811 2.875165 6.983386 4.975840 4.666053 7.075335 6.769928 3.090350 2.452801 3.754948 3.955611 8.925138 8.024283 6.000629 4.878897 6.563503 1.775732 0.000000 9.732300 2.591683 5.920467 4.522020 7.100609 3.559245 6.162368 3.943546 5.457726 8.494679 7.414250 2.201785 4.421990 9.526709 8.941598 1.104535 3.441067 2.150589 6.244324 4.769324 7.143405 4.279619 6.183088 7.230727 5.959668 5.917352 8.602464 8.825496 7.024649 7.289471 2.436633 2.587885 4.465201 5.430074 3.745015 10.443187 9.932981 0.000000 8.550802 2.918974 4.843642 3.440255 5.835957 2.993958 5.068340 3.327066 4.722519 7.286085 6.252802 2.202753 2.880482 8.254126 7.727955 1.107870 3.024548 2.132177 5.436707 3.866325 5.683673 4.012983 4.866838 6.172807 5.235054 5.427278 7.581159 7.552774 5.807721 6.361332 3.083500 2.490328 2.837918 3.841689 2.196742 9.244736 8.525011 1.773250 0.000000 9.802975 2.624300 4.885435 4.526596 6.234133 3.544029 3.974401 2.150433 2.767897 7.094268 7.358475 3.995798 4.635254 8.514976 8.658503 3.535938 1.097876 2.191353 5.287948 5.499771 6.219866 4.145232 3.916752 4.723570 2.424776 3.462310 7.158256 6.910182 7.490286 7.429339 4.255233 5.037997 3.903600 5.589767 4.947674 9.338199 8.823204 4.318629 3.929408 0.000000 C16H22O2 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 0 224.1699999999999 AuxInfo=1/0/N:13,10,9,14,16,7,12,11,17,4,5,8,15,18,3,6,1,2/CRV:9.3,12.3,13.3,14.3,17.1,18.1/rA:40O1O1CCCCCC3CCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s5;s6;s4;s10;s1s11s14;s12;s8;s2s16s17;s3;s4;s5;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1005061 0.1906438 0.1732321 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= 10508 LenP2D= 34534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.01D-03 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.909978063793 -772.046784553785 -0.136806489992 -772.148881338865 -0.102096785080 -771.350942589448 0.797938749417 -772.242754203183 -0.891811613735 -772.306640743936 -0.063886540753 -772.314774162287 -0.008133418351 -772.315352514773 -0.000578352487 -772.315463891611 -0.000111376838 -772.315468094524 -0.000004202913 -772.315672903805 -0.000204809281 -772.315673554466 -0.000000650661 -772.315673108122 0.000000446345 -772.315673724726 -0.000000616605 -772.315673737290 -0.000000012564 -772.315673738610 -0.000000001319 -772.315673738986 -0.000000000377 -772.315673739013 -0.000000000026 -772.315673739022 -0.000000000009 -772.315673739 19 7.683197262068e+02 -4.463975028195e+03 1.589535222726e+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=323239477. 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= 1.05D-14 1.00D-09 XBig12= 3.64D+02 1.43D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.78D+02 3.15D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.57D-01 5.81D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.38D-04 9.24D-04. 59 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.76D-09 5.96D-06. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 7.68D-13 1.36D-07. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 6.57D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.884 -3.643 158.175 9.908 1.262 124.657 384.171 -0.117 267.810 43.411 1.465 234.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3327.800S Tue Mar 6 05:10:15 2018 -18.76172 -18.74117 -9.99521 -9.97765 -9.93552 -9.92259 -9.92132 -9.92051 -9.91881 -9.91474 -9.91304 -9.91241 -9.91239 -9.91068 -9.90869 -9.90561 -9.90226 -9.89494 -0.95765 -0.93309 -0.79769 -0.77666 -0.73394 -0.71893 -0.68107 -0.67211 -0.65596 -0.64097 -0.60854 -0.57772 -0.55490 -0.54261 -0.51829 -0.49919 -0.48755 -0.45622 -0.44987 -0.43843 -0.43241 -0.41998 -0.40854 -0.39944 -0.39388 -0.38904 -0.38568 -0.37288 -0.36979 -0.36395 -0.35614 -0.35257 -0.34515 -0.34290 -0.34154 -0.33005 -0.32285 -0.31837 -0.31440 -0.30772 -0.30335 -0.30116 -0.29169 -0.28736 -0.27675 -0.26673 -0.23076 -0.20280 -0.18841 -0.08767 -0.07129 0.01424 0.06094 0.06298 0.06783 0.07663 0.08578 0.08912 0.09901 0.10304 0.10810 0.11062 0.11422 0.11798 0.12330 0.12852 0.13468 0.13674 0.14227 0.14528 0.14710 0.15705 0.16174 0.16603 0.16889 0.17551 0.17922 0.18675 0.19211 0.19396 0.19664 0.20201 0.20780 0.21626 0.22126 0.22926 0.23337 0.23748 0.24833 0.25371 0.26213 0.26571 0.27211 0.27711 0.28739 0.29384 0.30223 0.30941 0.31467 0.32081 0.33156 0.33379 0.34244 0.34716 0.35843 0.36278 0.36969 0.37181 0.38284 0.38990 0.40158 0.41108 0.42043 0.42591 0.43215 0.43905 0.44453 0.45215 0.45662 0.46489 0.47344 0.48446 0.49629 0.49960 0.50661 0.51281 0.51855 0.52656 0.53508 0.54584 0.56666 0.57248 0.58392 0.59692 0.62248 0.63753 0.65009 0.66569 0.69688 0.70858 0.73056 0.77236 0.78805 0.81021 0.82349 0.82990 0.84677 0.85962 0.87255 0.87723 0.89670 0.90701 0.91551 0.93930 0.95170 0.97033 0.98268 0.99029 0.99709 1.00900 1.02420 1.03042 1.06325 1.07347 1.07800 1.08407 1.11844 1.12884 1.13998 1.14988 1.15964 1.16720 1.18929 1.19900 1.24577 1.26219 1.26548 1.27299 1.31182 1.32879 1.35624 1.37284 1.41353 1.43884 1.54178 1.57342 1.67541 1.70301 22.36271 22.44093 22.50224 22.53924 22.58263 22.59633 22.60643 22.61778 22.64049 22.65747 22.66506 22.66900 22.68603 22.69666 22.73302 22.74949 41.53910 41.56560 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.180698 -0.233154 -0.048326 -0.113021 -0.078867 -0.180736 -0.490541 0.552362 -0.629685 -0.485525 -0.574838 -0.503550 -0.786901 -0.522066 0.112138 -0.529023 -0.575461 0.184926 0.191323 0.231998 0.243220 0.210937 0.222370 0.230451 0.234414 0.218078 0.205841 0.236191 0.261465 0.236957 0.221125 0.209447 0.232323 0.228684 0.226279 0.250008 0.247230 0.248974 0.237178 0.258472 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 C C C C C C C C C C C C C C C C -0.180698 -0.233154 0.142997 0.118977 0.164353 0.030201 -0.037720 0.552362 -0.177193 -0.043493 -0.076416 -0.072977 -0.099615 -0.024828 0.112138 -0.042871 -0.316989 0.184926 0.00000 -9.55940404e-01 8.81205445e-01 -4.85024745e-01 2.31883642e+02 -3.64270890e+00 1.58175476e+02 9.90831224e+00 1.26157887e+00 1.24656703e+02 -27.1131 -9.0847 -5.0041 -0.0007 -0.0006 -0.0006 34.8801 51.2185 66.9857 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 34.7454 50.9655 66.8630 88.8765 109.0446 119.6879 160.3418 174.9836 193.9114 215.6330 236.5996 255.4079 267.2876 295.9620 349.1453 379.2709 401.3717 420.5229 441.2143 462.4542 473.6739 486.1430 499.7801 563.9811 581.9860 586.5496 620.5655 629.2358 700.7296 732.5344 755.7443 774.2629 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