Gaussian 09 GINC-KIMIK2073 CBGUSER 000277413 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 489.1166479999997 0 1 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15268.inp" -scrdir="/scratch/" chk=000277413.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 000277413 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 24 25 26 26 29 29 30 30 30 31 31 31 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 28 29 30 26 28 34 28 29 35 21 22 23 24 25 26 27 32 33 36 37 31 38 39 40 41 42 1.3533 1.3528 1.3526 1.3512 1.3515 1.3553 1.3516 1.3526 1.3561 1.3518 1.3524 1.3507 1.3378 1.3365 1.337 1.2235 1.4249 1.4492 1.4658 1.415 1.0127 1.4134 1.4844 1.0221 1.5667 1.5672 1.5672 1.5711 1.5667 1.5503 1.5656 1.1258 1.1173 1.114 1.1091 1.5149 1.1084 1.104 1.1019 1.0965 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 26 26 28 28 28 29 1 1 1 2 2 21 3 3 3 4 4 20 5 5 5 6 6 20 7 7 7 8 8 21 9 9 9 10 10 22 11 11 11 12 12 23 18 18 18 24 24 32 13 13 13 14 14 15 16 16 18 17 17 17 19 19 36 17 17 17 31 31 38 30 30 30 40 40 41 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 28 34 34 29 35 35 2 21 22 21 22 22 4 20 23 20 23 23 6 20 24 20 24 24 8 21 25 21 25 25 10 22 26 22 26 26 12 23 27 23 27 27 24 32 33 32 33 33 14 15 25 15 25 25 18 19 19 19 36 37 36 37 37 31 38 39 38 39 39 40 41 42 41 42 42 117.6473 118.8363 117.746 123.1066 118.5771 119.3442 113.6734 101.6403 108.2335 108.8982 108.891 108.9934 118.8154 101.7492 108.5682 108.859 109.2206 108.8957 118.2772 101.6662 108.8734 110.0308 108.0805 108.6177 118.2696 101.7674 109.3355 108.6625 108.8003 108.9437 118.0913 101.4827 107.6331 110.743 108.8252 111.8732 115.314 102.1992 108.7189 108.4085 109.7866 109.1077 117.5142 111.8024 108.6646 109.5039 110.0707 109.8411 106.8239 104.8392 104.7078 113.0139 105.0903 114.2206 113.995 121.0754 123.3712 115.3185 108.3417 103.0658 113.167 107.9036 111.4943 112.3991 113.0314 100.179 108.4155 112.4182 112.2658 109.8428 112.1299 111.6177 111.3019 107.3869 106.7935 107.3324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 29 29 29 28 28 28 34 34 34 26 26 34 34 29 29 35 35 28 28 28 35 35 35 1 1 1 2 2 2 22 22 22 1 1 1 2 2 2 21 21 21 3 3 3 4 4 4 20 20 20 5 5 5 6 6 6 20 20 20 7 7 7 8 8 8 21 21 21 9 9 9 10 10 10 22 22 22 11 11 11 12 12 12 23 23 23 17 17 17 38 38 38 39 39 39 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 29 29 29 30 30 30 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 19 36 37 31 38 39 24 32 33 24 32 33 16 19 16 19 16 18 16 18 17 36 37 17 36 37 3 4 23 3 4 23 3 4 23 5 6 24 5 6 24 5 6 24 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 11 12 27 11 12 27 11 12 27 18 32 33 18 32 33 18 32 33 13 14 15 13 14 15 13 14 15 40 41 42 40 41 42 40 41 42 -102.168 143.6637 22.0086 65.8406 -174.3344 -59.2935 -102.3781 19.3076 135.6503 71.4185 -166.8959 -50.5532 -6.2735 179.1136 -179.7178 5.6693 12.6229 -172.9024 158.7988 -26.7266 107.1173 -141.9425 -18.0525 -40.8903 70.0499 -166.0601 37.2357 -72.922 161.8395 -72.4742 177.368 52.1295 162.0156 51.8578 -73.3807 -163.9738 -54.3157 69.5246 -53.8911 55.767 179.6073 71.5698 -178.7721 -54.9318 -169.5749 -59.2241 65.5566 -59.4325 50.9183 175.699 65.9644 176.3152 -58.904 41.6705 -67.5408 165.8272 -68.8128 -178.0241 55.3439 167.6141 58.4027 -68.2292 44.8954 -66.1444 168.4305 -65.1956 -176.2353 58.3395 170.0944 59.0546 -66.3706 -57.3626 -178.2347 64.4151 55.0593 -65.8127 176.8371 -179.8736 59.2544 -58.0958 -40.8513 78.897 -160.2582 69.6967 -170.555 -49.7102 -164.5432 -44.7949 76.0499 -72.8302 47.7103 167.6094 174.6432 -64.8162 55.0829 50.1934 170.734 -69.367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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 42 42 42 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= 21736 NPrTT= 115165 LenC2= 16642 LenP2D= 50340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.85D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00261 0.00266 0.00335 0.00449 0.00492 0.00676 0.00738 0.00860 0.00924 0.01011 0.01201 0.01368 0.01424 0.01697 0.02490 0.04045 0.04137 0.04233 0.04473 0.04480 0.04865 0.05137 0.05214 0.05401 0.05503 0.05555 0.05779 0.05818 0.06771 0.06818 0.06905 0.07084 0.07123 0.07512 0.07762 0.08654 0.08873 0.09112 0.09970 0.11683 0.11892 0.12548 0.13850 0.14158 0.14430 0.14710 0.14754 0.15143 0.15380 0.15513 0.15591 0.15844 0.15969 0.15990 0.16147 0.18979 0.19992 0.20368 0.20589 0.21030 0.21213 0.21257 0.21943 0.22234 0.22869 0.23302 0.23772 0.24337 0.24979 0.25020 0.25109 0.25490 0.25841 0.26033 0.26146 0.26234 0.26273 0.26454 0.27520 0.28118 0.29344 0.30890 0.31165 0.31786 0.31911 0.32300 0.32688 0.32789 0.33258 0.33708 0.34040 0.34099 0.34410 0.34795 0.36133 0.39450 0.39921 0.42080 0.43287 0.43923 0.44060 0.45009 0.45531 0.51282 0.52150 0.53413 0.53872 0.54370 0.54406 0.54556 0.54591 0.54730 0.54822 0.54918 0.55138 0.57092 0.57795 0.57909 0.92607 RFO step: Lambda=-8.08633792D-08. 1 2 0.00115318 0.00000068 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A76 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 2.68994 2.66995 2.68296 2.67001 2.66896 2.69342 2.66851 2.67516 2.72130 2.68800 2.67294 2.66733 2.64258 2.64165 2.64152 2.39748 2.74957 2.81250 2.74137 2.65931 1.92794 2.63227 2.77066 1.93140 2.98562 2.98361 2.98490 2.96303 2.98875 2.90543 2.97728 2.08721 2.08836 2.08237 2.08975 2.90134 2.08744 2.09328 2.08486 2.08678 2.09095 2.01127 2.08549 2.07735 2.11968 2.11971 2.09350 2.04635 1.87252 1.83648 1.86135 1.87622 1.86844 2.13513 1.87336 1.85177 1.85837 1.87293 1.86312 2.13136 1.87353 1.88388 1.91463 1.82904 1.85944 2.09115 1.87659 1.88910 1.85705 1.84439 1.86785 2.11762 1.84197 1.82998 1.89433 1.88994 1.94840 2.04513 1.88198 1.84039 1.86218 1.90213 1.88397 2.08414 1.93170 1.86143 1.95918 1.92622 1.88573 1.89965 1.89182 1.88444 1.89869 1.89932 1.94499 1.94294 2.12323 2.16048 1.99938 1.99778 1.81652 1.94699 1.90592 1.86216 1.93523 1.95289 1.82672 1.91289 1.92595 1.93898 1.90275 1.95296 1.92461 1.91859 1.89735 1.88103 1.88761 -1.28674 2.91743 0.82978 1.76770 -2.42970 -0.39128 -1.94990 0.14578 2.22479 1.15320 -3.03430 -0.95529 -0.09831 3.05709 3.08273 -0.04505 0.07091 -3.08483 2.97428 -0.18146 1.75258 -2.50260 -0.40998 -1.15695 0.87106 2.96368 0.98944 -1.00907 3.11850 -1.00241 -3.00092 1.12665 3.11135 1.11284 -1.04278 -3.00836 -1.01553 1.06815 -1.00835 0.98449 3.06816 1.16462 -3.12573 -1.04206 -3.06863 -1.06253 1.06303 -1.07154 0.93456 3.06013 1.08860 3.09470 -1.06293 0.97739 -0.98263 3.07856 -1.04528 -3.00529 1.05589 -3.11353 1.20964 -1.01237 1.01761 -0.99877 3.10961 -0.98475 -3.00113 1.10725 -3.09907 1.16774 -1.00707 -1.00491 -3.06139 1.14666 1.01807 -1.03841 -3.11355 -3.07183 1.15488 -0.92026 -0.82596 1.25883 -2.90040 1.19279 -3.00561 -0.88165 -2.90688 -0.82210 1.30186 -1.20246 0.91168 2.99132 3.05432 -1.11473 0.96491 0.94178 3.05592 -1.14763 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00004 0.00000 -0.00013 -0.00006 0.00009 0.00008 -0.00001 -0.00001 -0.00009 -0.00005 -0.00010 -0.00003 0.00007 0.00002 0.00009 -0.00002 -0.00007 0.00000 0.00006 0.00001 0.00002 -0.00002 0.00006 -0.00002 -0.00003 -0.00006 0.00008 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00007 -0.00003 -0.00008 0.00000 0.00015 0.00002 -0.00006 -0.00004 0.00000 -0.00006 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00006 0.00005 0.00011 -0.00006 -0.00008 -0.00002 0.00000 -0.00014 0.00009 0.00006 -0.00001 0.00002 -0.00001 0.00008 -0.00001 -0.00010 -0.00001 0.00004 -0.00001 0.00090 0.00090 0.00086 -0.00004 -0.00007 -0.00001 0.00004 0.00015 0.00003 0.00139 0.00151 0.00139 -0.00048 0.00052 -0.00187 -0.00087 0.00041 -0.00061 -0.00084 -0.00186 -0.00052 -0.00040 -0.00046 0.00073 0.00084 0.00079 -0.00027 -0.00024 -0.00014 -0.00025 -0.00022 -0.00012 -0.00018 -0.00015 -0.00005 0.00035 0.00028 0.00041 0.00033 0.00026 0.00040 0.00027 0.00021 0.00034 -0.00066 -0.00069 -0.00060 -0.00069 -0.00072 -0.00064 -0.00079 -0.00082 -0.00074 -0.00075 -0.00073 -0.00068 -0.00068 -0.00067 -0.00062 -0.00084 -0.00083 -0.00078 0.00060 0.00063 0.00061 0.00062 0.00065 0.00064 0.00051 0.00054 0.00052 0.00101 0.00103 0.00100 0.00093 0.00096 0.00092 0.00090 0.00092 0.00089 0.00061 0.00054 0.00064 0.00055 0.00047 0.00058 0.00060 0.00052 0.00063 0.00021 0.00024 0.00017 0.00019 0.00023 0.00015 0.00020 0.00023 0.00016 -0.00009 -0.00006 -0.00005 -0.00006 0.00002 0.00003 -0.00002 0.00000 -0.00019 -0.00007 -0.00007 -0.00005 0.00002 0.00006 -0.00004 -0.00006 -0.00002 -0.00008 0.00001 -0.00002 0.00000 0.00006 -0.00001 0.00003 -0.00016 0.00000 0.00001 0.00005 -0.00004 0.00004 0.00005 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00012 -0.00002 0.00009 -0.00004 -0.00005 -0.00019 -0.00002 -0.00007 0.00006 0.00008 0.00004 0.00003 -0.00013 -0.00010 0.00009 0.00010 -0.00001 0.00004 -0.00013 -0.00008 -0.00007 0.00000 0.00010 0.00001 0.00003 -0.00007 -0.00007 -0.00001 0.00010 0.00001 0.00002 -0.00002 0.00008 -0.00003 -0.00004 -0.00006 0.00007 -0.00005 -0.00003 -0.00002 0.00001 -0.00005 0.00011 -0.00003 -0.00010 -0.00001 0.00020 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 0.00006 0.00005 0.00003 0.00005 0.00001 -0.00007 -0.00001 0.00017 -0.00004 -0.00007 -0.00004 -0.00001 -0.00014 0.00012 0.00005 0.00000 0.00003 -0.00005 0.00008 -0.00004 -0.00009 0.00002 0.00005 -0.00002 0.00055 0.00053 0.00046 -0.00025 -0.00026 -0.00024 -0.00002 0.00014 0.00003 0.00117 0.00133 0.00121 -0.00058 0.00059 -0.00180 -0.00063 0.00044 -0.00075 -0.00084 -0.00204 -0.00047 -0.00031 -0.00038 0.00081 0.00097 0.00089 -0.00032 -0.00025 -0.00019 -0.00029 -0.00021 -0.00015 -0.00025 -0.00018 -0.00012 0.00028 0.00020 0.00031 0.00025 0.00017 0.00028 0.00022 0.00014 0.00026 -0.00068 -0.00074 -0.00062 -0.00073 -0.00079 -0.00067 -0.00081 -0.00087 -0.00075 -0.00077 -0.00076 -0.00071 -0.00068 -0.00067 -0.00062 -0.00084 -0.00083 -0.00078 0.00043 0.00049 0.00046 0.00051 0.00057 0.00053 0.00034 0.00041 0.00037 0.00073 0.00075 0.00069 0.00065 0.00067 0.00061 0.00061 0.00062 0.00056 0.00068 0.00061 0.00074 0.00060 0.00052 0.00065 0.00066 0.00058 0.00072 0.00003 0.00008 -0.00002 -0.00002 0.00002 -0.00008 0.00002 0.00007 -0.00003 2.68985 2.66988 2.68291 2.66995 2.66898 2.69345 2.66849 2.67517 2.72111 2.68793 2.67287 2.66728 2.64260 2.64171 2.64147 2.39742 2.74955 2.81242 2.74137 2.65928 1.92794 2.63233 2.77065 1.93143 2.98546 2.98362 2.98491 2.96308 2.98871 2.90547 2.97734 2.08718 2.08839 2.08237 2.08977 2.90132 2.08747 2.09326 2.08488 2.08679 2.09094 2.01116 2.08548 2.07744 2.11965 2.11966 2.09331 2.04634 1.87246 1.83654 1.86143 1.87626 1.86847 2.13500 1.87326 1.85186 1.85847 1.87292 1.86316 2.13124 1.87345 1.88381 1.91463 1.82914 1.85945 2.09119 1.87652 1.88903 1.85704 1.84449 1.86786 2.11764 1.84195 1.83006 1.89429 1.88989 1.94835 2.04520 1.88193 1.84036 1.86216 1.90214 1.88393 2.08426 1.93167 1.86133 1.95917 1.92642 1.88571 1.89962 1.89177 1.88441 1.89862 1.89938 1.94504 1.94297 2.12328 2.16049 1.99931 1.99778 1.81669 1.94695 1.90585 1.86212 1.93521 1.95275 1.82684 1.91295 1.92595 1.93902 1.90270 1.95303 1.92457 1.91850 1.89736 1.88108 1.88759 -1.28619 2.91796 0.83025 1.76745 -2.42996 -0.39152 -1.94993 0.14593 2.22482 1.15436 -3.03297 -0.95408 -0.09889 3.05768 3.08093 -0.04568 0.07135 -3.08559 2.97343 -0.18351 1.75211 -2.50290 -0.41036 -1.15613 0.87203 2.96458 0.98912 -1.00932 3.11831 -1.00270 -3.00113 1.12650 3.11109 1.11266 -1.04290 -3.00809 -1.01533 1.06846 -1.00810 0.98466 3.06845 1.16484 -3.12559 -1.04180 -3.06931 -1.06327 1.06242 -1.07226 0.93378 3.05946 1.08779 3.09382 -1.06367 0.97662 -0.98339 3.07785 -1.04595 -3.00597 1.05527 -3.11437 1.20880 -1.01315 1.01804 -0.99827 3.11006 -0.98424 -3.00056 1.10778 -3.09873 1.16814 -1.00670 -1.00417 -3.06063 1.14735 1.01872 -1.03774 -3.11294 -3.07122 1.15550 -0.91970 -0.82528 1.25943 -2.89966 1.19338 -3.00509 -0.88100 -2.90622 -0.82151 1.30258 -1.20242 0.91176 2.99129 3.05430 -1.11470 0.96483 0.94180 3.05599 -1.14767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.004397 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655286e-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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 24 25 26 26 29 29 30 30 30 31 31 31 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 28 29 30 26 28 34 28 29 35 21 22 23 24 25 26 27 32 33 36 37 31 38 39 40 41 42 1.4235 1.4129 1.4198 1.4129 1.4124 1.4253 1.4121 1.4156 1.4401 1.4224 1.4145 1.4115 1.3984 1.3979 1.3978 1.2687 1.455 1.4883 1.4507 1.4072 1.0202 1.3929 1.4662 1.0221 1.5799 1.5789 1.5795 1.568 1.5816 1.5375 1.5755 1.1045 1.1051 1.1019 1.1058 1.5353 1.1046 1.1077 1.1033 1.1043 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 26 26 28 28 28 29 1 1 1 2 2 21 3 3 3 4 4 20 5 5 5 6 6 20 7 7 7 8 8 21 9 9 9 10 10 22 11 11 11 12 12 23 18 18 18 24 24 32 13 13 13 14 14 15 16 16 18 17 17 17 19 19 36 17 17 17 31 31 38 30 30 30 40 40 41 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 28 34 34 29 35 35 2 21 22 21 22 22 4 20 23 20 23 23 6 20 24 20 24 24 8 21 25 21 25 25 10 22 26 22 26 26 12 23 27 23 27 27 24 32 33 32 33 33 14 15 25 15 25 25 18 19 19 19 36 37 36 37 37 31 38 39 38 39 39 40 41 42 41 42 42 115.2374 119.4898 119.0233 121.449 121.4505 119.9484 117.2473 107.2878 105.2228 106.6473 107.4996 107.0538 122.3342 107.3354 106.0985 106.4766 107.3109 106.7491 122.1181 107.3453 107.9384 109.7002 104.7961 106.5381 119.8143 107.5207 108.2372 106.4011 105.6758 107.02 121.331 105.537 104.8501 108.537 108.2853 111.6353 117.1771 107.8293 105.4468 106.6948 108.9839 107.9436 119.4125 110.6782 106.6523 112.253 110.364 108.0441 108.8422 108.3933 107.9707 108.7868 108.8228 111.4399 111.3222 121.6524 123.7865 114.556 114.4646 104.0789 111.5542 109.2013 106.6937 110.8803 111.8922 104.6636 109.6006 110.3489 111.0956 109.0197 111.8961 110.2722 109.9271 108.7099 107.7751 108.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 30 29 29 29 28 28 28 34 34 34 26 26 34 34 29 29 35 35 28 28 28 35 35 35 1 1 1 2 2 2 22 22 22 1 1 1 2 2 2 21 21 21 3 3 3 4 4 4 20 20 20 5 5 5 6 6 6 20 20 20 7 7 7 8 8 8 21 21 21 9 9 9 10 10 10 22 22 22 11 11 11 12 12 12 23 23 23 17 17 17 38 38 38 39 39 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 30 30 29 29 29 30 30 30 26 26 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 19 36 37 31 38 39 24 32 33 24 32 33 16 19 16 19 16 18 16 18 17 36 37 17 36 37 3 4 23 3 4 23 3 4 23 5 6 24 5 6 24 5 6 24 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 11 12 27 11 12 27 11 12 27 18 32 33 18 32 33 18 32 33 13 14 15 13 14 15 13 14 15 40 41 42 40 41 42 40 41 -73.7246 167.1564 47.5431 101.2818 -139.2114 -22.4187 -111.7213 8.3528 127.4711 66.0732 -173.8527 -54.7344 -5.633 175.1584 176.6276 -2.581 4.0627 -176.7479 170.4135 -10.3971 100.4155 -143.3882 -23.49 -66.2881 49.9082 169.8064 56.6907 -57.8155 178.6767 -57.4338 -171.94 64.5522 178.2671 63.7609 -59.7469 -172.3665 -58.1855 61.2003 -57.774 56.4069 175.7928 66.7276 -179.0914 -59.7056 -175.8195 -60.8785 60.9074 -61.3945 53.5465 175.3324 62.372 177.313 -60.9012 56.0003 -56.3003 176.3882 -59.89 -172.1907 60.4979 -178.3924 69.307 -58.0045 58.305 -57.2252 178.1674 -56.4219 -171.9521 63.4405 -177.5634 66.9064 -57.701 -57.577 -175.4045 65.6987 58.3311 -59.4964 -178.3932 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 489.1166479999997 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.097636 0.000000 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2.702394 2.687033 4.753075 4.379226 2.286153 0.000000 4.406248 3.800422 3.629194 2.791061 2.758194 4.636303 0.000000 4.751007 4.406534 2.738069 2.666461 4.662101 6.044561 2.280727 0.000000 4.327467 4.774450 6.033275 4.595425 2.731099 2.717480 4.472196 6.333142 0.000000 3.799165 4.429290 4.640499 2.736753 2.793068 3.633697 2.851980 4.396996 2.279125 0.000000 6.043025 4.631131 4.325652 4.767475 4.528788 6.408249 2.703472 2.698013 6.894196 5.537882 0.000000 4.676823 2.769896 3.796836 4.457458 2.924064 4.521989 2.758619 3.635821 5.616392 4.897206 2.283765 0.000000 6.411872 4.605778 4.494771 6.004726 5.752325 7.030037 4.799582 4.243286 8.384423 7.330880 2.659359 2.880758 0.000000 5.592668 4.529152 3.078164 4.671135 5.912156 6.999826 4.338511 2.799664 8.170471 6.663393 2.942887 3.649058 2.267879 0.000000 4.471317 2.852889 2.776087 4.713649 4.889053 5.521671 4.487540 3.920803 7.298819 6.364160 3.627412 2.760173 2.261773 2.273536 0.000000 4.550635 6.471369 5.712704 3.775731 6.042830 5.672489 5.862675 6.208032 4.766166 3.667281 8.333646 7.859771 9.754748 8.395614 8.292453 0.000000 7.986811 9.541070 8.723380 6.497907 8.307034 8.534435 7.652864 8.181572 6.600721 5.531170 10.152045 10.200155 12.166951 10.835495 11.179899 3.698826 0.000000 4.389523 5.969642 6.234189 4.378457 4.891174 4.290571 5.660412 6.790688 2.829660 2.886604 8.292954 7.368835 9.762827 8.902108 8.346810 2.337458 4.545668 0.000000 6.350057 8.051561 7.750945 5.639766 6.909899 6.620845 7.023196 7.864727 4.842072 4.379456 9.684728 9.192343 11.418919 10.284169 10.135185 2.348478 2.456347 2.355816 0.000000 1.423453 1.412874 2.399138 2.412658 2.420980 2.381942 3.180061 3.891439 3.877592 3.198273 4.772478 3.326820 5.371784 4.826963 3.721777 5.084646 8.136814 4.690492 6.682210 0.000000 2.388177 2.415538 1.419763 1.412908 3.216116 3.889995 2.425921 2.388997 4.756726 3.286364 3.883444 3.221896 4.763635 3.712628 3.372836 5.020033 7.820104 5.217947 6.808701 1.579921 0.000000 2.409710 2.407784 3.901256 3.178201 1.412355 1.425295 3.273365 4.754553 2.385300 2.425150 5.304961 3.738980 6.312314 6.073162 4.977753 4.980682 7.680706 3.900636 6.059164 1.578860 2.767187 0.000000 3.892771 3.185557 2.404740 2.403654 3.319368 4.776229 1.412115 1.415636 5.281684 3.665762 2.386156 2.438462 3.879829 3.057533 3.289792 6.052728 8.295572 6.172623 7.605437 2.764905 1.579541 3.525038 0.000000 3.094366 3.876724 4.711400 3.209918 2.438503 2.400474 3.669311 5.200083 1.440052 1.422429 6.162790 4.994899 7.559922 7.057358 6.301040 3.822802 6.235050 2.458355 4.557007 2.722685 3.473159 1.567967 4.229653 0.000000 4.752319 3.268878 3.123442 3.897449 3.721479 5.288365 2.399309 2.411661 6.182149 4.943481 1.414459 1.411491 2.420083 2.458950 2.457179 7.567358 9.830969 7.494625 9.082978 3.516735 2.755783 4.273409 1.581578 5.319341 0.000000 2.997232 4.567570 5.048760 3.505345 3.848525 3.009573 4.875235 5.967933 2.417726 2.449457 7.355200 6.213599 8.566694 7.790950 7.030326 2.795473 5.708881 1.450670 3.698540 3.331070 4.079393 2.650389 5.188443 1.537490 6.404412 0.000000 5.163640 3.618486 3.107577 4.667414 4.956178 6.105219 3.875537 3.118595 7.437209 6.235971 2.400687 2.417596 1.398394 1.397903 1.397830 8.421289 10.950457 8.555443 10.171651 4.191544 3.437452 5.291863 2.725992 6.468238 1.575510 7.360958 0.000000 4.967922 6.739286 6.437407 4.416437 5.861323 5.460387 6.044558 6.812950 4.071165 3.441198 8.665842 8.051880 10.224282 9.085033 8.831349 1.268693 3.398526 1.407246 1.392937 5.367319 5.541289 4.878413 6.478145 3.477087 7.942447 2.468739 8.950116 0.000000 7.327324 9.097893 8.415962 6.282791 8.081962 7.922539 7.796909 8.342234 6.203393 5.404426 10.374622 10.140076 12.171914 10.839322 10.943750 2.871327 1.455012 3.731249 1.466170 7.695405 7.584093 7.252070 8.317899 5.797584 9.859594 4.955574 10.897478 2.494213 0.000000 7.408168 8.802690 7.735261 5.524951 7.661069 8.171182 6.588638 6.915447 6.403470 4.882422 8.950451 9.226302 11.008200 9.608942 10.156974 3.506055 1.488312 4.656632 3.139892 7.417939 6.860848 7.132367 7.182134 5.833051 8.717923 5.531861 9.812447 3.542977 2.485709 0.000000 7.065994 8.130419 7.343201 5.092571 6.636310 7.463552 5.542848 6.235764 5.493999 3.943314 7.938237 8.230473 10.167829 9.007681 9.507436 3.894265 2.505253 4.407817 3.476877 6.803885 6.276490 6.341714 6.365872 5.074379 7.819259 5.163889 9.065512 3.692067 3.418167 1.535322 0.000000 2.504247 4.416731 4.352750 2.824961 4.240570 3.495521 4.782361 5.450652 3.378991 2.723025 7.156045 6.177934 8.256191 7.229495 6.619185 2.255643 5.645709 2.059778 3.853067 3.098049 3.574057 2.968124 4.846710 2.183042 6.156362 1.104506 6.966383 2.471140 4.880941 5.315537 5.139713 0.000000 2.996557 4.552832 5.438839 4.274215 4.104805 2.631419 5.602312 6.715205 2.692930 3.377916 7.930724 6.520216 8.885449 8.251847 7.209276 3.612913 6.603930 2.130711 4.405049 3.538430 4.607219 2.830805 5.815770 2.153539 6.872003 1.105110 7.720017 3.261037 5.710994 6.552204 6.229812 1.797114 0.000000 5.133142 6.521753 7.072592 5.240994 5.133511 4.521969 6.172800 7.534452 2.661943 3.339052 8.821223 7.816146 10.358457 9.658235 9.016725 3.253937 4.785981 1.020221 2.549891 5.329377 5.980758 4.294148 6.831221 2.831436 8.075093 2.140418 9.215216 2.125868 4.014967 5.094414 4.728805 2.984983 2.525378 0.000000 6.826711 8.373567 8.345297 6.223870 6.949341 6.697000 7.280034 8.372281 4.630981 4.540263 9.977318 9.410781 11.792269 10.817548 10.581821 3.246972 2.836622 2.526436 1.022053 7.049141 7.296379 6.213251 8.006348 4.657938 9.421543 3.965881 10.600898 2.099120 2.136908 3.661991 3.716265 4.372977 4.588192 2.300717 0.000000 8.220715 10.038068 9.449325 7.343646 8.981195 8.696875 8.842228 9.440975 6.915991 6.360643 11.444412 11.152970 13.239400 11.925383 11.975440 3.805206 2.027656 4.419539 2.103964 8.649214 8.625127 8.135323 9.389262 6.649503 10.920713 5.733878 11.964967 3.318151 1.101945 3.364394 4.311116 5.741845 6.370256 4.527624 2.442259 0.000000 6.979254 8.880491 7.954386 5.938827 8.194447 7.939727 7.783375 8.051983 6.552258 5.557605 10.268962 10.063500 11.915725 10.436587 10.591933 2.432484 2.126547 3.937445 2.074618 7.480961 7.282312 7.258100 8.121876 5.921467 9.686090 4.950872 10.595401 2.555083 1.105847 2.688892 3.834666 4.639907 5.692321 4.447548 2.985399 1.818193 0.000000 8.327889 9.668443 8.409464 6.268838 8.560349 9.192373 7.236614 7.367760 7.436631 5.819842 9.431939 9.930475 11.544505 10.064631 10.816739 4.482691 2.065820 5.760269 4.156825 8.304494 7.604934 8.098731 7.803753 6.855402 9.317024 6.605231 10.378397 4.622148 3.272307 1.104624 2.181031 6.333774 7.634840 6.189588 4.645013 3.972544 3.394000 0.000000 6.667080 8.195106 6.944155 4.811517 7.378082 7.740429 6.283005 6.370123 6.298676 4.647028 8.603553 8.820618 10.478731 8.954674 9.485639 2.752811 2.132652 4.369773 3.115638 6.805138 6.201154 6.712222 6.679007 5.512470 8.249762 5.069069 9.222710 3.154619 2.536476 1.107714 2.192827 4.658113 6.076401 5.001029 3.877537 3.543998 2.294122 1.801320 0.000000 6.199032 7.266805 6.752167 4.481122 5.697898 6.415113 4.954920 5.910760 4.405239 2.968770 7.513915 7.530956 9.655389 8.615311 8.873022 3.307410 2.862767 3.414515 2.939246 5.935803 5.600982 5.348466 5.814806 4.016411 7.260199 4.139087 8.537464 2.926996 3.342321 2.199489 1.103258 4.234566 5.194170 3.724621 3.119841 4.282768 3.783080 3.108995 2.524327 0.000000 7.974797 8.934458 8.320940 6.078234 7.189113 8.098635 6.204419 7.085297 5.882000 4.607046 8.560120 8.879482 10.904480 9.872241 10.363280 4.808035 2.709809 5.002857 3.913804 7.641821 7.187549 7.020846 7.167567 5.709137 8.546618 5.884490 9.870937 4.398849 3.823063 2.179794 1.104276 6.010548 6.906968 5.119647 3.897172 4.517029 4.460810 2.549532 3.105015 1.793937 0.000000 7.045195 7.913363 6.922450 4.772510 6.513445 7.594789 4.990192 5.482651 5.831836 3.983597 7.185494 7.739783 9.477725 8.278620 8.988050 4.386245 3.452223 5.058323 4.434993 6.648112 5.899787 6.347312 5.778670 5.279630 7.194472 5.562327 8.419022 4.410730 4.366773 2.177040 1.106482 5.426979 6.661114 5.478102 4.744123 5.309990 4.603401 2.490343 2.570711 1.785166 1.790262 0.000000 0.2550887 0.0790019 0.0711039 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= 312 312 313 313 313 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 21736 NPrTT= 115165 LenC2= 16409 LenP2D= 49525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.03D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 308 308 309 310 310 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2218.56675276508 -2217.05806899317 1.508683771910 -2218.30990313663 -1.251834143465 -2219.09554714802 -0.785644011388 -2219.12456509810 -0.029017950079 -2219.13246136250 -0.007896264401 -2219.13425617425 -0.001794811747 -2219.13466574940 -0.000409575150 -2219.13484865053 -0.000182901133 -2219.13485952386 -0.000010873331 -2219.13478680213 0.000072721733 -2219.13478910288 -0.000002300745 -2219.13478859042 0.000000512453 -2219.13478955985 -0.000000969423 -2219.13478960725 -0.000000047405 -2219.13478960944 -0.000000002185 -2219.13478960965 -0.000000000219 -2219.13478960963 0.000000000028 -2219.13478961 18 2.213000161078e+03 -1.332097701388e+04 4.854476332608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 402653184 MDV= 402427091 LenX= 402427091 LenY= 402316426 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03627521e+00 6.71324505e-01 -2.41872631e-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 41 42 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036505058 0.019156917 0.047284542 -0.045168807 0.016173078 -0.008433545 -0.036185493 -0.010011214 0.049410463 0.043559574 -0.017454691 -0.003527336 -0.021185753 -0.032866724 -0.047301590 -0.003012736 0.057909957 0.021846882 0.014218233 0.026269158 -0.051361913 0.006905425 -0.051460802 0.029065664 0.011481296 0.040289402 -0.050595018 0.017692403 -0.052523729 -0.005361459 -0.008133117 -0.047129574 -0.034156374 -0.019525358 0.045407494 -0.009419755 -0.056592335 -0.003532701 -0.034431599 0.034631328 -0.058071248 0.013270650 0.012059685 0.056562131 0.037317619 -0.028694556 -0.029226169 0.045148866 0.017326357 -0.004058443 -0.008178282 -0.011876601 -0.007345732 0.003290334 -0.016734460 -0.004599263 0.011154776 0.014829977 -0.013023455 -0.019133447 -0.010891163 0.009835635 -0.020416913 0.022145903 -0.017896666 0.015411101 -0.014942325 0.016064424 0.016070397 -0.009213339 0.020619557 0.041622008 0.005928496 -0.006245510 0.022977294 0.000999703 0.007146435 0.012258925 0.008608089 0.001949997 -0.009041560 0.034333274 0.035898389 -0.038311345 0.011301346 0.017464604 -0.003411684 0.006711925 -0.007837022 -0.008689836 -0.011882131 -0.000432521 0.002863240 0.005947410 0.002387611 -0.012762436 -0.001316736 -0.007693621 -0.003139289 0.005609926 0.002638469 -0.003593106 0.001736173 0.002626908 -0.000054875 -0.008092111 0.000751692 0.004720785 -0.000930000 0.006972179 -0.002492519 -0.006190422 -0.004986616 0.003556907 -0.002138969 -0.005348074 0.001929163 0.000371676 -0.000095167 0.001162097 0.001471948 0.001976037 -0.005569337 -0.001668794 -0.006261133 -0.000978493 0.058071248 0.023710711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2219.23147464762 -2219.23148932694 -0.000014679325 -2219.23163459577 -0.000145268828 -2219.23163494943 -0.000000353663 -2219.23163677288 -0.000001823450 -2219.23163835191 -0.000001579025 -2219.23163850736 -0.000000155454 -2219.23163850979 -0.000000002434 -2219.23163850987 -0.000000000080 -2219.23163851014 -0.000000000268 -2219.23163851 10 2.210077975919e+03 -1.313870398735e+04 4.765356020487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 402653184 MDV= 402427091 LenX= 402427091 LenY= 402316426 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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52.857950 52.881974 52.894677 52.925071 52.942603 52.945332 52.952580 52.962493 52.971292 52.972653 52.981920 52.982771 52.996878 53.005721 37.166200 37.166317 37.166198 37.166153 37.166340 37.166426 37.166150 37.166147 37.166270 37.166342 37.166508 37.166239 37.166608 37.166466 37.167149 29.118164 29.117743 22.046186 22.045422 15.964965 15.961111 15.961000 15.960861 15.960988 15.960555 15.961355 15.960207 15.956134 15.960637 15.960054 15.956908 3.210364 3.215789 3.332959 3.427317 3.509099 3.589089 3.521444 3.796246 3.826446 3.851528 3.863897 3.915725 3.928879 3.883525 3.889918 2.308414 2.442610 2.188507 2.089052 2.336804 2.330289 2.306024 2.271558 2.178378 1.749995 2.144896 2.144117 2.270191 2.075372 2.583381 2.535866 2.605253 2.444796 2.449212 2.588049 1.937860 2.490745 2.641266 1.660503 2.155082 2.266253 2.606058 2.774549 2.635283 2.779153 2.717971 1.998421 1.610781 2.948533 2.988970 2.917670 2.540969 2.028915 3.111757 2.897485 1.995338 2.861731 2.910828 2.893565 3.186631 3.277192 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0.08109 0.07618 1.17450 0.81444 0.79532 0.10906 0.85064 0.80792 0.82976 0.07318 0.10668 0.10207 1.17445 0.81427 0.75270 0.60656 0.92270 0.75072 0.89071 0.17687 0.07080 0.14538 1.17445 0.81423 0.74880 0.60309 0.79836 0.84487 0.93006 0.09770 0.12186 0.12314 1.17425 0.81438 0.72881 0.67194 0.90668 0.92401 0.88116 0.18123 0.23140 0.14466 0.49481 0.20694 0.50711 0.21411 0.49222 0.19536 0.49545 0.20537 0.51634 0.25213 0.50900 0.24882 0.51693 0.26597 0.51296 0.26591 0.51207 0.25758 0.50875 0.26711 0.50735 0.28162 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 41 42 F F F F F F F F F F F F F F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.133530 -0.122621 -0.126465 -0.114495 -0.125049 -0.138172 -0.118028 -0.119022 -0.173924 -0.147990 -0.123745 -0.120456 -0.121537 -0.122821 -0.125880 -0.296216 -0.254252 -0.413763 -0.388180 0.253134 0.242076 0.227372 0.257415 0.308641 0.208138 -0.465989 0.373063 0.336434 -0.305156 -0.256567 -0.658518 0.298250 0.278785 0.312419 0.299174 0.231530 0.242181 0.217103 0.221132 0.230351 0.224147 0.211030 0.00000 8.68146901e-01 1.00038873e+00 -2.64481546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2066 2.5427 -0.6722 3.4332 -172.8702 -170.5524 -185.3362 15.4310 -5.9825 -0.4673 3.3827 5.7005 -9.0832 15.4310 -5.9825 -0.4673 -182.9745 76.9812 -9.2061 -22.7605 115.9712 -15.7122 -70.9105 19.0611 -0.1122 -12.7431 -13020.9368 -3023.1860 -1344.3246 36.4464 -144.9875 -600.0297 42.4330 -175.8369 39.4749 -2527.3975 -2340.1426 -747.8596 -83.1144 -77.4084 -214.1633 0 -2219.2316385 5.845E-9 1.821E-5 2.5149612,4.2382017,-6.7531629,11.472598,-4.4478225,-0.3474524 C01 [X(C12H11F15N2O2)] 0.8681469 1.0003887 -0.2644815 @ -0.000022145 -0.000004046 -0.000020650 0.000014274 -0.000003547 0.000004302 0.000021880 0.000003616 -0.000007419 -0.000010643 0.000010750 0.000004675 -0.000019394 -0.000003896 -0.000026760 -0.000008017 0.000024231 -0.000017553 0.000010109 -0.000002979 -0.000003996 0.000007948 -0.000017542 -0.000001830 -0.000001905 -0.000035581 0.000042114 -0.000010496 0.000015743 0.000008037 0.000000842 0.000020423 0.000019699 0.000002285 -0.000014417 0.000010212 -0.000010886 -0.000003490 -0.000000202 -0.000003784 -0.000017392 0.000021203 -0.000009110 0.000000430 -0.000001742 0.000022163 0.000038759 -0.000002944 -0.000029232 -0.000014353 -0.000017506 0.000011185 0.000000515 -0.000000004 0.000042570 0.000012309 0.000029660 0.000009774 -0.000019835 -0.000000367 -0.000011538 0.000021463 -0.000006635 0.000023185 -0.000037417 0.000032885 -0.000024138 0.000029761 0.000007374 0.000000501 0.000014613 -0.000050564 0.000019311 -0.000012563 -0.000007723 -0.000002693 -0.000018839 0.000008544 0.000009432 0.000026353 -0.000000798 -0.000060537 -0.000068274 -0.000041766 -0.000003091 0.000001776 -0.000011953 0.000025050 0.000019384 0.000023147 -0.000002978 0.000019864 -0.000002163 0.000018631 0.000013320 -0.000007161 -0.000003456 0.000009911 -0.000005879 0.000012446 0.000008823 0.000005495 -0.000014489 -0.000007130 -0.000020383 -0.000006586 0.000013558 0.000004724 -0.000001607 -0.000000354 0.000004623 -0.000007423 -0.000016381 0.000012724 0.000002307 -0.000003428 0.000000780 -0.000004898 0.000010512 0.000002142 0.000004824 -0.000005968 0.000005244 0.000010329 -0.000008681 0.000008411 489.1166479999997 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000277413 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H11F15N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 489.1166479999997 0 1 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16633.inp" -scrdir="/scratch/" chk=000277413-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 000277413 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000259 0.000069 0.109525 0.026431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3944.0383156919 332 788 332 124 124 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 42 42 42 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 0 0 489.1166479999997 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284239 0.000000 2.683206 2.729517 0.000000 2.714539 3.621627 2.281988 0.000000 3.628001 2.755090 4.428805 3.849073 0.000000 2.702394 2.687032 4.753076 4.379226 2.286153 0.000000 4.406249 3.800422 3.629193 2.791061 2.758194 4.636303 0.000000 4.751008 4.406535 2.738069 2.666461 4.662102 6.044562 2.280727 0.000000 4.327467 4.774450 6.033275 4.595425 2.731099 2.717480 4.472197 6.333142 0.000000 3.799165 4.429290 4.640500 2.736753 2.793068 3.633697 2.851981 4.396996 2.279124 0.000000 6.043026 4.631132 4.325652 4.767475 4.528789 6.408249 2.703472 2.698013 6.894197 5.537882 0.000000 4.676824 2.769896 3.796836 4.457457 2.924064 4.521989 2.758619 3.635821 5.616392 4.897207 2.283765 0.000000 6.411872 4.605778 4.494770 6.004726 5.752325 7.030037 4.799582 4.243286 8.384423 7.330880 2.659359 2.880758 0.000000 5.592669 4.529152 3.078164 4.671135 5.912158 6.999827 4.338511 2.799664 8.170472 6.663394 2.942887 3.649059 2.267879 0.000000 4.471317 2.852889 2.776086 4.713648 4.889053 5.521671 4.487539 3.920803 7.298819 6.364160 3.627411 2.760172 2.261772 2.273536 0.000000 4.550636 6.471369 5.712705 3.775732 6.042831 5.672490 5.862675 6.208032 4.766166 3.667281 8.333646 7.859771 9.754748 8.395614 8.292453 0.000000 7.986811 9.541070 8.723380 6.497907 8.307034 8.534435 7.652863 8.181571 6.600721 5.531169 10.152045 10.200155 12.166951 10.835495 11.179898 3.698825 0.000000 4.389522 5.969642 6.234189 4.378456 4.891173 4.290571 5.660412 6.790687 2.829659 2.886604 8.292954 7.368835 9.762826 8.902108 8.346810 2.337459 4.545668 0.000000 6.350057 8.051562 7.750945 5.639766 6.909899 6.620846 7.023196 7.864727 4.842072 4.379456 9.684729 9.192344 11.418919 10.284170 10.135185 2.348478 2.456347 2.355817 0.000000 1.423453 1.412874 2.399138 2.412658 2.420980 2.381941 3.180062 3.891439 3.877592 3.198273 4.772478 3.326820 5.371784 4.826964 3.721776 5.084647 8.136814 4.690492 6.682211 0.000000 2.388177 2.415538 1.419763 1.412907 3.216116 3.889995 2.425922 2.388998 4.756726 3.286365 3.883445 3.221896 4.763635 3.712629 3.372836 5.020033 7.820104 5.217947 6.808702 1.579921 0.000000 2.409710 2.407784 3.901256 3.178201 1.412355 1.425295 3.273365 4.754554 2.385301 2.425150 5.304961 3.738980 6.312313 6.073162 4.977752 4.980682 7.680706 3.900636 6.059165 1.578860 2.767187 0.000000 3.892771 3.185558 2.404739 2.403654 3.319368 4.776228 1.412115 1.415636 5.281684 3.665762 2.386157 2.438462 3.879829 3.057534 3.289791 6.052728 8.295572 6.172623 7.605437 2.764905 1.579542 3.525038 0.000000 3.094366 3.876723 4.711400 3.209917 2.438502 2.400475 3.669311 5.200083 1.440052 1.422429 6.162790 4.994899 7.559921 7.057358 6.301039 3.822803 6.235050 2.458355 4.557008 2.722685 3.473159 1.567967 4.229652 0.000000 4.752319 3.268878 3.123442 3.897448 3.721479 5.288364 2.399309 2.411662 6.182149 4.943481 1.414459 1.411490 2.420083 2.458951 2.457178 7.567358 9.830968 7.494625 9.082978 3.516734 2.755783 4.273409 1.581578 5.319340 0.000000 2.997232 4.567569 5.048760 3.505345 3.848525 3.009573 4.875235 5.967933 2.417725 2.449456 7.355200 6.213599 8.566694 7.790951 7.030325 2.795474 5.708881 1.450670 3.698540 3.331070 4.079393 2.650388 5.188443 1.537489 6.404411 0.000000 5.163640 3.618486 3.107576 4.667413 4.956178 6.105219 3.875536 3.118595 7.437209 6.235970 2.400687 2.417596 1.398394 1.397903 1.397830 8.421289 10.950456 8.555442 10.171651 4.191543 3.437452 5.291863 2.725992 6.468238 1.575510 7.360957 0.000000 4.967923 6.739287 6.437407 4.416438 5.861323 5.460388 6.044559 6.812951 4.071164 3.441198 8.665843 8.051880 10.224282 9.085034 8.831349 1.268694 3.398526 1.407246 1.392937 5.367319 5.541289 4.878414 6.478145 3.477088 7.942447 2.468739 8.950116 0.000000 7.327323 9.097892 8.415962 6.282791 8.081961 7.922539 7.796909 8.342233 6.203393 5.404425 10.374622 10.140076 12.171914 10.839322 10.943750 2.871327 1.455012 3.731250 1.466169 7.695405 7.584092 7.252070 8.317899 5.797584 9.859593 4.955574 10.897477 2.494213 0.000000 7.408168 8.802691 7.735261 5.524951 7.661069 8.171183 6.588638 6.915448 6.403470 4.882422 8.950451 9.226302 11.008200 9.608942 10.156974 3.506055 1.488311 4.656632 3.139892 7.417940 6.860848 7.132368 7.182135 5.833052 8.717923 5.531861 9.812447 3.542977 2.485709 0.000000 7.065994 8.130419 7.343201 5.092571 6.636310 7.463553 5.542848 6.235765 5.493999 3.943315 7.938238 8.230473 10.167830 9.007682 9.507436 3.894264 2.505252 4.407817 3.476876 6.803886 6.276491 6.341714 6.365872 5.074379 7.819259 5.163890 9.065512 3.692067 3.418166 1.535321 0.000000 2.504247 4.416732 4.352750 2.824961 4.240570 3.495522 4.782362 5.450653 3.378991 2.723026 7.156045 6.177935 8.256191 7.229496 6.619185 2.255643 5.645709 2.059777 3.853067 3.098049 3.574057 2.968124 4.846710 2.183043 6.156362 1.104506 6.966383 2.471140 4.880941 5.315538 5.139713 0.000000 2.996557 4.552832 5.438839 4.274215 4.104804 2.631419 5.602313 6.715205 2.692929 3.377915 7.930724 6.520216 8.885448 8.251848 7.209276 3.612913 6.603930 2.130711 4.405050 3.538430 4.607218 2.830805 5.815770 2.153539 6.872003 1.105110 7.720017 3.261038 5.710994 6.552204 6.229812 1.797114 0.000000 5.133143 6.521753 7.072593 5.240995 5.133511 4.521970 6.172800 7.534453 2.661942 3.339052 8.821224 7.816146 10.358457 9.658236 9.016725 3.253938 4.785981 1.020222 2.549892 5.329377 5.980759 4.294149 6.831222 2.831437 8.075093 2.140419 9.215216 2.125868 4.014967 5.094414 4.728805 2.984983 2.525379 0.000000 6.826711 8.373567 8.345297 6.223870 6.949340 6.697000 7.280034 8.372281 4.630981 4.540263 9.977318 9.410781 11.792269 10.817548 10.581820 3.246972 2.836622 2.526436 1.022054 7.049141 7.296379 6.213251 8.006348 4.657938 9.421542 3.965881 10.600898 2.099119 2.136908 3.661992 3.716265 4.372976 4.588192 2.300716 0.000000 8.220715 10.038068 9.449325 7.343646 8.981195 8.696876 8.842229 9.440975 6.915990 6.360642 11.444412 11.152970 13.239399 11.925383 11.975439 3.805206 2.027657 4.419540 2.103964 8.649214 8.625128 8.135323 9.389262 6.649504 10.920713 5.733878 11.964966 3.318151 1.101945 3.364394 4.311115 5.741844 6.370256 4.527624 2.442259 0.000000 6.979253 8.880491 7.954386 5.938827 8.194446 7.939727 7.783375 8.051983 6.552257 5.557605 10.268962 10.063499 11.915724 10.436587 10.591932 2.432484 2.126547 3.937446 2.074618 7.480961 7.282312 7.258100 8.121875 5.921467 9.686090 4.950873 10.595400 2.555082 1.105847 2.688892 3.834665 4.639906 5.692321 4.447548 2.985399 1.818193 0.000000 8.327889 9.668443 8.409464 6.268838 8.560349 9.192374 7.236614 7.367760 7.436631 5.819842 9.431939 9.930475 11.544505 10.064632 10.816739 4.482690 2.065819 5.760269 4.156824 8.304494 7.604935 8.098731 7.803754 6.855403 9.317024 6.605232 10.378396 4.622148 3.272306 1.104623 2.181030 6.333774 7.634840 6.189588 4.645013 3.972544 3.394000 0.000000 6.667080 8.195107 6.944154 4.811517 7.378082 7.740429 6.283005 6.370123 6.298676 4.647028 8.603553 8.820618 10.478731 8.954674 9.485639 2.752811 2.132651 4.369773 3.115637 6.805138 6.201154 6.712223 6.679008 5.512470 8.249761 5.069069 9.222710 3.154619 2.536475 1.107715 2.192827 4.658113 6.076401 5.001029 3.877537 3.543998 2.294122 1.801321 0.000000 6.199032 7.266805 6.752167 4.481122 5.697898 6.415114 4.954921 5.910760 4.405239 2.968770 7.513916 7.530956 9.655389 8.615311 8.873022 3.307410 2.862767 3.414515 2.939245 5.935803 5.600982 5.348467 5.814806 4.016412 7.260199 4.139087 8.537464 2.926996 3.342321 2.199489 1.103258 4.234566 5.194170 3.724621 3.119841 4.282768 3.783079 3.108994 2.524327 0.000000 7.974797 8.934458 8.320940 6.078234 7.189112 8.098636 6.204419 7.085296 5.882000 4.607046 8.560120 8.879482 10.904480 9.872241 10.363280 4.808035 2.709810 5.002857 3.913805 7.641821 7.187549 7.020846 7.167567 5.709137 8.546617 5.884490 9.870937 4.398849 3.823063 2.179794 1.104276 6.010548 6.906968 5.119648 3.897172 4.517029 4.460810 2.549532 3.105016 1.793937 0.000000 7.045195 7.913364 6.922450 4.772510 6.513445 7.594790 4.990192 5.482651 5.831836 3.983597 7.185495 7.739783 9.477725 8.278621 8.988049 4.386244 3.452223 5.058323 4.434992 6.648113 5.899788 6.347313 5.778671 5.279630 7.194472 5.562327 8.419022 4.410731 4.366772 2.177040 1.106482 5.426979 6.661114 5.478102 4.744123 5.309990 4.603400 2.490343 2.570711 1.785166 1.790261 0.000000 C12H11F15N2O2 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 0 0 489.1166479999997 AuxInfo=1/0/N:31,30,26,29,28,24,22,20,21,23,25,27,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,19,16,17/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:5.3,30.1/rA:42FFFFFFFFFFFFFFFO1ONNCCCCCCCCC3CCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1s2;s3s4s20;s5s6s20;s7s8s21;s9s10s22;s11s12s23;s18s24;s13s14s15s25;s16s18s19;s17s19;s17;s30;s26;s26;s18;s19;s29;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550887 0.0790019 0.0711039 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= 21736 NPrTT= 115165 LenC2= 16409 LenP2D= 49525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.03D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 310 310 310 312 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2218.59746031159 -2215.70310302310 2.894357288493 -2217.81073726320 -2.107634240097 -2219.16558890319 -1.354851639993 -2219.21084276942 -0.045253866232 -2219.22766234607 -0.016819576648 -2219.23072398395 -0.003061637876 -2219.23168515822 -0.000961174267 -2219.23187680539 -0.000191647179 -2219.23189131464 -0.000014509246 -2219.23144992891 0.000441385728 -2219.23145210017 -0.000002171256 -2219.23145215425 -0.000000054079 -2219.23145307276 -0.000000918508 -2219.23145309792 -0.000000025168 -2219.23145310015 -0.000000002224 -2219.23145310063 -0.000000000487 -2219.23145310077 -0.000000000139 -2219.23145310 18 2.210079020754e+03 -1.313870539403e+04 4.765356604483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353830 IEndB= 353830 NGot= 402653184 MDV= 402426551 LenX= 402426551 LenY= 402315886 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 1.66D+02 3.80D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 7.18D+01 1.31D+00. 126 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 5.39D-01 6.12D-02. 126 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 6.29D-04 1.93D-03. 107 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 2.14D-07 3.81D-05. 15 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 4.14D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 1.85D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.486 7.690 159.337 2.078 1.586 136.369 266.614 8.120 272.532 -8.122 15.888 249.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7945.400S 2018-03-20T17:53:13.000+01:00 -24.35819 -24.35811 -24.35770 -24.35750 -24.35744 -24.35689 -24.35665 -24.35585 -24.35537 -24.35449 -24.35434 -24.34586 -24.34494 -24.32588 -24.32195 -18.76396 -18.74894 -14.05494 -14.04132 -10.21547 -10.17243 -10.17190 -10.17073 -10.16933 -10.15565 -10.12795 -10.04882 -9.98744 -9.98540 -9.93880 -9.88314 -1.25360 -1.23783 -1.22630 -1.21664 -1.20663 -1.20020 -1.17823 -1.17447 -1.17030 -1.16842 -1.16589 -1.16272 -1.16113 -1.15283 -1.12781 -0.98130 -0.93655 -0.88036 -0.85076 -0.82237 -0.79823 -0.76740 -0.73450 -0.70487 -0.68755 -0.67426 -0.65194 -0.62766 -0.61974 -0.59511 -0.59002 -0.58815 -0.58302 -0.57712 -0.57431 -0.57076 -0.56342 -0.56019 -0.55348 -0.55047 -0.54663 -0.53849 -0.53672 -0.53182 -0.53043 -0.51449 -0.49967 -0.47299 -0.45646 -0.45488 -0.45060 -0.44793 -0.44572 -0.44118 -0.43850 -0.43492 -0.43479 -0.42586 -0.42309 -0.42069 -0.42005 -0.41744 -0.41543 -0.41372 -0.41181 -0.41065 -0.40717 -0.40623 -0.40514 -0.40384 -0.40078 -0.39967 -0.39569 -0.39348 -0.39137 -0.38910 -0.38608 -0.38314 -0.38020 -0.37672 -0.37124 -0.36974 -0.36352 -0.36134 -0.35458 -0.34674 -0.33119 -0.30808 -0.26971 -0.24669 -0.24469 -0.23191 -0.21333 -0.10616 -0.10549 -0.07908 -0.07576 -0.04995 -0.04375 -0.01972 -0.01050 -0.00482 0.00068 0.01508 0.02105 0.03103 0.03820 0.04134 0.05745 0.06440 0.07174 0.07532 0.07897 0.08855 0.09476 0.09943 0.10412 0.10863 0.11413 0.12033 0.12465 0.13236 0.13675 0.14874 0.15167 0.15709 0.16141 0.17173 0.17636 0.18078 0.19540 0.20115 0.20501 0.21404 0.22145 0.22625 0.23094 0.23744 0.24169 0.24879 0.26426 0.27035 0.27654 0.28292 0.28322 0.29004 0.29473 0.30081 0.30870 0.31316 0.32022 0.32768 0.33274 0.34052 0.34916 0.35677 0.36374 0.36669 0.37209 0.38687 0.40327 0.40638 0.41197 0.42106 0.43165 0.43867 0.44964 0.47517 0.48046 0.49042 0.52504 0.53518 0.55103 0.56059 0.60541 0.61201 0.62931 0.63274 0.65571 0.66016 0.66815 0.67315 0.70463 0.71798 0.73272 0.73573 0.74137 0.75709 0.75858 0.76176 0.77717 0.78586 0.79384 0.79539 0.81001 0.81058 0.81989 0.82672 0.83674 0.84281 0.84838 0.85035 0.86627 0.87911 0.88440 0.89940 0.90458 0.91268 0.92193 0.92756 0.94277 0.95202 0.95758 0.97137 0.98538 0.98918 0.99207 0.99934 1.00747 1.01341 1.01618 1.03064 1.03473 1.04017 1.04997 1.05436 1.06817 1.07270 1.07385 1.08134 1.08703 1.09063 1.09846 1.10706 1.12082 1.12622 1.12740 1.14007 1.14338 1.15750 1.17304 1.18631 1.20539 1.21770 1.22800 1.25424 1.25438 1.28529 1.29793 1.31535 1.36560 1.44364 1.48361 1.67747 1.69484 1.74119 1.75721 1.82897 1.84627 1.87893 1.94279 1.97021 1.97060 1.98924 2.01820 2.05815 2.06538 2.08236 2.09133 2.11392 22.09645 22.21302 22.29688 22.35561 22.36728 22.40132 22.41536 22.43463 22.46762 22.51946 22.55134 22.63586 31.44867 31.48478 41.51340 41.54447 52.84589 52.85796 52.88199 52.89468 52.92507 52.94260 52.94534 52.95259 52.96250 52.97129 52.97266 52.98193 52.98277 52.99689 53.00573 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 41 42 F F F F F F F F F F F F F F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.133619 -0.122707 -0.126480 -0.114640 -0.125106 -0.138133 -0.118064 -0.118962 -0.173914 -0.148108 -0.123729 -0.120551 -0.121517 -0.122822 -0.125888 -0.296285 -0.254298 -0.413734 -0.388243 0.253385 0.242506 0.226924 0.256905 0.309200 0.208625 -0.466157 0.372875 0.336683 -0.305103 -0.256576 -0.658438 0.298186 0.278799 0.312427 0.299154 0.231511 0.242168 0.217103 0.221139 0.230330 0.224133 0.211022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F F F F F F F F F F F F F O O N N C C C C C C C C C C C C -0.133619 -0.122707 -0.126480 -0.114640 -0.125106 -0.138133 -0.118064 -0.118962 -0.173914 -0.148108 -0.123729 -0.120551 -0.121517 -0.122822 -0.125888 -0.296285 -0.254298 -0.101307 -0.089089 0.253385 0.242506 0.226924 0.256905 0.309200 0.208625 0.110828 0.372875 0.336683 0.168577 0.181666 0.007048 0.00000 -9.95406029e-01 8.91220390e-01 1.98451678e-01 1.84486142e+02 7.69032271e+00 1.59337229e+02 2.07750125e+00 1.58618808e+00 1.36368552e+02 -7.9876 -4.5213 0.0005 0.0007 0.0010 5.1357 6.7667 13.8878 23.7993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8197 13.4990 23.7795 30.5284 36.8549 41.6315 48.5875 57.9963 67.3156 74.9628 87.9139 90.8175 115.1553 115.6537 125.9659 131.7152 141.4202 158.7828 173.4648 194.8631 197.5904 211.7879 231.9697 234.0990 235.6953 247.3406 250.4817 256.8453 276.0076 278.7487 290.4447 290.8281 299.5937 305.9757 314.5936 317.6632 330.4157 338.3122 342.6169 366.7846 386.5092 394.7308 398.6154 412.8682 424.8917 446.5359 463.4341 478.1034 507.0361 514.2556 539.5001 557.5948 559.8745 575.7165 586.5475 589.4786 603.3689 654.3509 661.5125 711.1226 726.3281 769.8836 804.2442 809.8152 856.0803 858.8564 903.9498 924.6418 961.8008 966.1011 979.6501 999.9792 1012.7339 1018.1500 1028.5756 1029.1533 1042.3059 1045.1123 1050.5529 1072.9021 1081.3979 1084.2582 1088.0156 1100.1187 1112.0248 1127.3511 1138.2109 1146.5293 1153.1109 1162.3846 1165.7613 1186.9891 1190.2022 1227.9031 1272.1015 1277.7384 1297.0285 1362.6933 1369.9246 1387.8702 1391.6047 1437.0580 1441.4728 1461.4082 1464.7420 1471.9774 1483.8488 1505.0471 1640.6359 2986.9779 2991.0668 3013.0100 3013.5998 3058.8863 3078.4377 3081.5556 3096.9240 3102.7789 3541.0041 3568.2458 5.8099 6.3380 8.8864 6.3606 12.2583 5.6183 12.5791 2.7504 6.0882 10.7859 5.5724 11.4594 9.6383 10.8439 18.1161 12.2250 8.3953 9.8907 13.4411 16.1754 3.0486 17.2467 1.9858 3.2401 5.5797 13.5705 13.0808 13.3251 14.6125 15.6279 17.6262 15.9732 16.9058 17.5480 7.1799 16.4618 17.6111 3.6721 2.1369 6.0197 1.7596 3.0153 6.2395 10.7595 14.1895 14.4565 17.5118 3.4632 5.7824 17.3269 2.2477 16.2024 5.6860 7.9050 16.8137 14.4685 2.5579 16.3623 4.4325 8.5472 6.8733 2.6535 1.2300 12.1616 3.0901 11.7452 7.1098 5.4196 10.0767 3.2916 13.4696 9.7517 9.7083 4.5666 11.6301 11.4592 8.3262 9.6379 7.4699 6.3828 2.7496 12.8707 2.1769 2.6074 11.9538 10.7865 10.4927 10.1036 10.9723 1.8675 6.7645 3.7288 12.2121 1.7376 1.1476 1.2625 1.0992 1.2110 1.3242 1.2218 1.1729 1.0982 1.0879 1.1691 1.0617 1.3022 1.0682 2.1360 5.0728 1.0397 1.0557 1.0598 1.0597 1.1054 1.1023 1.0975 1.1066 1.1025 1.0774 1.0778 0.0000 0.0007 0.0030 0.0035 0.0098 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0.4352 2.6859 1.8530 0.3022 1.3998 0.1971 0.5901 5.2280 1.2388 0.4596 12.3524 12.5441 2.2487 3.5819 4.6104 9.6914 3.9618 1.2397 2.3190 7.2647 33.0754 21.0226 0.5699 99.1169 2.4075 76.8098 38.2109 0.9506 8.0798 78.3513 49.6630 15.2020 2.9875 65.7450 20.2739 5.6933 260.7348 15.1811 26.8501 55.6717 159.3914 83.6239 59.4058 3.8115 52.6637 128.7208 150.7985 59.9678 107.6199 84.3060 98.4047 2.5444 143.6486 249.8990 285.1580 81.7024 22.0730 7.2645 25.8284 26.7620 27.4598 5.8110 22.0454 5.8950 11.6629 48.8395 156.2974 21.1931 88.3903 16.6022 9.5590 18.4269 7.8532 14.2909 39.2204 9.0517 22.3431 10.4601 9.6428 6.2371 505.1350 143.3382 28.6263 27.1177 57.2887 19.8022 12.1120 6.4552 35.0139 17.0292 59.3014 14.8766 26.5986 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.09 -0.02 -0.02 -0.02 -0.07 0.02 -0.06 0.02 0.04 -0.08 0.04 0.03 0.00 -0.03 -0.01 -0.03 -0.05 0.06 0.01 0.04 0.08 -0.02 0.07 0.04 -0.04 0.02 0.02 -0.04 0.00 0.08 0.08 0.04 0.03 0.07 -0.03 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