Gaussian 09 GINC-KIMIK2032 CBGUSER 000058028 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28739.inp" -scrdir="/scratch/" chk=000058028.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000058028 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 13 14 16 21 14 6 7 11 19 44 45 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 13 35 36 37 38 15 16 17 18 20 39 19 40 20 41 22 42 43 46 47 48 1.4209 1.362 1.363 1.426 1.2212 1.4697 1.4697 1.4627 1.4104 1.0113 1.0113 1.5294 1.098 1.0968 1.5295 1.0926 1.0978 1.5245 1.0976 1.0959 1.5245 1.096 1.0975 1.0954 1.097 1.5252 1.0978 1.0974 1.5227 1.0942 1.0976 1.0965 1.0965 1.4848 1.3807 1.3813 1.3947 1.3947 1.086 1.395 1.0875 1.3948 1.0871 1.5138 1.0955 1.0972 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 13 16 6 6 7 19 19 44 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 11 11 11 13 13 35 1 1 1 12 12 37 1 1 3 14 14 16 2 2 15 15 15 20 16 16 19 5 5 18 17 17 19 2 2 2 22 22 42 21 21 21 46 46 47 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 7 11 11 44 45 45 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 15 18 18 20 39 39 19 40 40 18 20 20 19 41 41 22 42 43 42 43 43 46 47 48 47 48 48 116.0773 116.9982 111.1843 110.47 110.4699 120.0334 120.0437 119.9228 111.1401 110.845 109.8212 109.5676 108.068 107.2818 111.1509 112.248 111.0639 104.6952 109.7398 107.6991 111.3434 109.5592 109.7442 109.4421 109.7062 106.9431 111.3208 109.7949 109.6246 109.6266 109.4183 106.9541 110.4535 110.1051 109.4943 110.1049 109.4959 107.1228 110.3141 111.2016 109.5153 110.1338 108.3674 107.2147 111.5315 112.8754 110.7288 105.678 109.4715 106.2925 108.8672 109.3472 109.4667 109.992 110.068 109.0845 125.9552 110.7844 123.2604 119.8413 118.1308 122.0279 121.8495 119.1566 118.9939 118.9817 122.6229 118.3889 119.9968 120.1766 119.8245 120.0129 119.9841 120.003 119.9968 119.3245 120.6784 109.0015 108.9793 111.0162 109.8275 109.1721 108.8324 110.5773 110.6385 110.9724 106.8715 108.8301 108.836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 21 21 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 44 44 45 45 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 3 3 14 14 17 17 14 14 16 16 2 2 15 15 15 15 39 39 16 16 40 40 5 5 18 18 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 13 14 14 16 16 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 12 37 38 3 15 15 18 22 42 43 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 18 20 18 20 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 17 16 17 2 18 2 18 20 39 20 39 19 40 19 40 19 41 19 41 5 20 5 20 17 41 17 41 46 47 48 46 47 48 46 47 48 -179.9968 -59.8036 59.6456 -0.0077 -179.9407 119.9291 -59.9965 -150.6133 89.5326 -30.3229 58.9579 -63.1465 178.4851 -178.0167 59.8789 -58.4894 -58.9751 -175.8564 63.5103 177.9994 61.1181 -59.5152 175.1149 -62.3858 55.926 -61.4449 61.0544 179.3662 -179.9597 0.0659 -0.0581 179.9675 -55.8048 65.3984 -177.4656 67.0384 -171.7584 -54.6224 -176.3724 -55.1692 61.9668 55.821 177.401 -65.3816 177.2309 -61.1892 56.0282 -67.4266 54.1534 171.3707 52.3218 174.138 -68.3344 -68.9499 52.8664 170.3939 174.0046 -64.1791 53.3484 -52.3198 -174.1362 68.3355 -173.9976 64.186 -53.3424 69.0033 -52.813 -170.3414 -179.1 62.0994 -56.9283 57.7759 -61.0247 179.9477 -59.2158 -178.0164 62.9559 179.3669 59.573 -60.6471 -57.6237 -177.4176 62.3622 56.4738 -63.3201 176.4598 -150.0691 29.9372 29.9958 -149.9979 0.0778 -179.9965 -179.9288 -0.003 179.9916 0.9345 -0.002 -179.059 179.93 -0.591 0.0022 179.4812 0.0079 -179.8071 179.1051 -0.7099 -179.9708 0.0036 0.5484 -179.4772 179.9657 -0.2219 -0.0087 179.8037 59.7952 -58.4121 -179.3327 179.1233 60.9159 -60.0047 -61.6244 -179.8318 59.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 13136 LenP2D= 40066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00355 0.00391 0.00525 0.00633 0.00657 0.00686 0.00831 0.01037 0.01181 0.01552 0.01552 0.01859 0.01899 0.01980 0.02103 0.02134 0.02158 0.02183 0.02208 0.02243 0.02292 0.02303 0.02368 0.02717 0.03209 0.03810 0.04087 0.04365 0.04450 0.04546 0.04940 0.04988 0.05091 0.05365 0.05491 0.05571 0.05660 0.05706 0.05753 0.05791 0.05799 0.05950 0.06142 0.06583 0.06755 0.07923 0.08002 0.08038 0.08107 0.08590 0.09104 0.09226 0.09392 0.09575 0.11098 0.11224 0.11954 0.11992 0.12385 0.12977 0.13715 0.14021 0.15134 0.15470 0.15912 0.15998 0.16001 0.16008 0.16022 0.16028 0.16029 0.16157 0.18728 0.20694 0.21207 0.21948 0.22278 0.22315 0.22800 0.23383 0.24229 0.24828 0.24974 0.24995 0.26063 0.26562 0.28115 0.29028 0.29383 0.29518 0.29706 0.30036 0.30205 0.31152 0.33390 0.33884 0.33916 0.33942 0.33953 0.33961 0.33967 0.33999 0.34034 0.34055 0.34071 0.34106 0.34141 0.34148 0.34168 0.34220 0.34235 0.34246 0.34395 0.34486 0.34643 0.34805 0.34879 0.35034 0.35184 0.35298 0.36334 0.37275 0.38647 0.39521 0.42364 0.43430 0.43519 0.44037 0.45703 0.45756 0.45875 0.46866 0.49349 0.50397 0.51938 0.56956 0.91895 RFO step: Lambda=-2.63227951D-08. 1 2 3 0.00136993 0.00000153 0.00000000 0.00000059 0.00000001 0.00000001 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 R43 R44 R45 R46 R47 R48 R49 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 A85 A86 A87 A88 A89 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 2.80294 2.69093 2.63026 2.79210 2.37281 2.80933 2.80898 2.80411 2.62963 1.91968 1.91956 2.91399 2.12436 2.09123 2.91464 2.08623 2.12533 2.92079 2.09231 2.09239 2.91896 2.09239 2.09236 2.09107 2.09773 2.91918 2.12295 2.09522 2.89280 2.08929 2.08887 2.09042 2.09279 2.79769 2.71677 2.69052 2.67297 2.64418 2.06463 2.68636 2.06761 2.69435 2.07080 2.88434 2.09744 2.09752 2.08397 2.08388 2.08915 2.00715 2.07571 1.93933 1.93895 1.97203 2.10414 2.11523 2.06381 1.94453 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0.00132 0.00123 0.00121 0.00131 0.00122 0.00120 0.00134 0.00126 0.00123 -0.00084 -0.00079 -0.00069 -0.00081 -0.00075 -0.00066 -0.00069 -0.00064 -0.00054 -0.00025 -0.00032 -0.00025 -0.00032 -0.00025 -0.00009 -0.00018 -0.00002 0.00009 0.00005 0.00002 -0.00002 0.00017 0.00017 0.00001 0.00000 0.00000 0.00007 0.00004 0.00011 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00002 -0.00009 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00005 -0.00009 -0.00005 2.80283 2.69090 2.63038 2.79203 2.37287 2.80934 2.80898 2.80410 2.62959 1.91968 1.91957 2.91401 2.12437 2.09123 2.91461 2.08624 2.12537 2.92075 2.09230 2.09239 2.91898 2.09238 2.09235 2.09108 2.09773 2.91929 2.12295 2.09521 2.89277 2.08929 2.08886 2.09045 2.09279 2.79759 2.71678 2.69054 2.67295 2.64413 2.06465 2.68634 2.06760 2.69438 2.07080 2.88433 2.09746 2.09754 2.08397 2.08388 2.08914 2.00713 2.07572 1.93941 1.93905 1.97196 2.10418 2.11524 2.06377 1.94450 1.93788 1.88764 1.90106 1.92049 1.87088 1.94067 1.89853 1.93382 1.91246 1.90452 1.87252 1.93094 1.89755 1.90892 1.91162 1.93380 1.87996 1.93580 1.90727 1.89653 1.93255 1.91082 1.87966 1.91640 1.93081 1.90822 1.93103 1.90882 1.86779 1.97931 1.94733 1.86842 1.90497 1.89815 1.86102 1.93296 1.93843 1.90181 1.89353 1.91761 1.87873 1.86658 1.90264 1.89959 1.95633 1.95760 1.88004 2.10632 1.93098 2.24588 2.14218 2.09525 2.04574 2.04637 2.13353 2.10328 2.14278 2.04777 2.09264 2.10941 2.09903 2.07474 2.10084 2.10387 2.07848 2.08667 2.10100 2.09552 1.85377 1.91158 1.91153 1.94395 1.94418 1.89829 1.92829 1.92777 1.92316 1.88532 1.89905 1.89944 -3.10944 -0.99083 1.05535 0.01022 -3.12739 3.13308 -0.00431 -3.13729 1.04465 -1.03578 1.02386 -1.09845 3.13667 -3.04786 1.11302 -0.93505 -1.02022 -3.12781 1.10105 3.06971 0.96212 -1.09220 2.96397 -1.15949 0.87043 -1.12577 1.03396 3.06387 3.14119 0.00028 -0.00043 -3.14135 -0.98951 1.11038 -3.12434 1.15405 -3.02925 -0.98079 -3.08301 -0.98312 1.06534 0.98772 3.12307 -1.11351 3.08709 -1.06074 0.98586 -1.15057 0.98478 3.03138 0.94420 3.08050 -1.15001 -1.14726 0.98903 3.04171 3.06442 -1.08247 0.97021 -0.94562 -3.08179 1.14823 -3.06620 1.08082 -0.97236 1.14710 -0.98906 -3.04223 -2.91077 1.26717 -0.79949 1.18972 -0.91552 -2.98218 -0.83424 -2.93948 1.27704 -3.04747 1.15141 -0.96619 -0.91575 -3.00005 1.16554 1.13381 -0.95048 -3.06808 -3.09593 0.05166 0.05005 -3.08554 0.01526 -3.13046 -3.13217 0.00529 3.13081 -0.00951 -0.00511 3.13776 3.13553 -0.00526 -0.00173 3.14067 0.00122 -3.13964 3.14151 0.00065 3.13997 -0.00229 -0.00242 3.13850 -3.13970 0.00117 0.00257 -3.13976 1.04568 -1.03924 -3.13845 3.12585 1.04092 -1.05828 -1.03456 -3.11948 1.06450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.005450 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.221384e-08 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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 13 14 16 21 14 6 7 11 19 44 45 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 13 35 36 37 38 15 16 17 18 20 39 19 40 20 41 22 42 43 46 47 48 1.4833 1.424 1.3919 1.4775 1.2556 1.4866 1.4864 1.4839 1.3915 1.0159 1.0158 1.542 1.1242 1.1066 1.5424 1.104 1.1247 1.5456 1.1072 1.1072 1.5446 1.1072 1.1072 1.1065 1.1101 1.5448 1.1234 1.1087 1.5308 1.1056 1.1054 1.1062 1.1075 1.4805 1.4377 1.4238 1.4145 1.3992 1.0926 1.4216 1.0941 1.4258 1.0958 1.5263 1.1099 1.11 1.1028 1.1027 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A85 A86 A87 A88 A89 13 16 6 6 7 19 19 44 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 11 11 11 13 13 35 1 1 1 12 12 37 1 1 3 14 14 16 2 2 15 15 15 20 16 16 19 5 5 18 17 17 19 2 2 2 22 22 42 21 21 21 46 46 47 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 7 11 11 44 45 45 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 15 18 18 20 39 39 19 40 40 18 20 20 19 41 41 22 42 43 42 43 43 46 47 48 47 48 48 115.0015 118.9295 111.1152 111.0934 112.9889 120.5586 121.1939 118.2476 111.4131 111.0333 108.1515 108.9247 110.0327 107.1939 111.1894 108.7788 110.8005 109.5726 109.1233 107.2896 110.6356 108.7231 109.3707 109.5277 110.799 107.7128 110.916 109.279 108.6596 110.7271 109.4814 107.697 109.7992 110.6269 109.3334 110.6397 109.3682 107.018 113.4072 111.5734 107.0507 109.1455 108.7562 106.6311 110.7531 111.064 108.9705 108.4858 109.8723 107.6396 106.9431 109.0149 108.8354 112.0966 112.1576 107.7213 120.6851 110.6368 128.6777 122.7335 120.05 117.2156 117.2489 122.2439 120.5068 122.771 117.3315 119.8975 120.8597 120.2686 118.8717 120.3674 120.5422 119.0904 119.5557 120.3787 120.0657 106.2146 109.5249 109.5189 111.3799 111.394 108.7662 110.4819 110.4528 110.1916 108.0197 108.8064 108.8304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 21 21 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 44 44 45 45 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 3 3 14 14 17 17 14 14 16 16 2 2 15 15 15 15 39 39 16 16 40 40 5 5 18 18 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 13 13 13 14 14 16 16 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 12 37 38 3 15 15 18 22 42 43 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 18 20 18 20 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 17 16 17 2 18 2 18 20 39 20 39 19 40 19 40 19 41 19 41 5 20 5 20 17 41 17 41 46 47 48 46 47 48 46 47 -178.0667 -56.6727 60.5678 0.5815 -179.19 179.5373 -0.2124 -179.7553 59.8513 -59.3482 58.6689 -62.9346 179.7195 -174.6264 63.7701 -53.5758 -58.4602 -179.2109 63.0814 175.8845 55.1338 -62.5739 169.8585 -66.3991 49.9081 -64.4744 59.268 175.5751 179.9828 0.0231 -0.0258 -179.9855 -56.6962 63.6201 -179.0132 66.1243 -173.5595 -56.1928 -176.6411 -56.3248 61.0418 56.5971 178.9462 -63.7939 176.8795 -60.7715 56.4885 -65.9183 56.4307 173.6907 54.0933 176.4922 -65.8965 -65.7411 56.6577 174.2691 175.5712 -62.03 55.5814 -54.1776 -176.5688 65.7911 -175.6805 61.9283 -55.7118 65.7242 -56.667 -174.3072 -166.8504 72.533 -45.8766 68.0913 -52.5254 -170.9349 -47.8753 -168.492 73.0985 -174.5591 66.0162 -55.3189 -52.4223 -171.847 66.8179 65.0025 -54.4222 -175.7573 -177.3698 2.9783 2.8819 -176.77 0.8889 -179.3569 -179.45 0.3042 179.3772 -0.5475 -0.2935 179.7818 179.6423 -0.3109 -0.0994 179.9474 0.0699 -179.8922 179.9928 0.0307 179.9076 -0.1322 -0.1385 179.8217 -179.8919 0.0704 0.1479 -179.8898 59.9126 -59.5425 -179.8205 179.0975 59.6425 -60.6356 -59.2729 -178.7279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085935 0.000000 2.302043 2.714992 0.000000 4.847507 8.737279 6.509704 0.000000 6.259345 4.807764 6.416713 10.712343 0.000000 6.118341 9.857522 7.531371 1.469735 12.124230 0.000000 5.108152 9.172371 6.941760 1.469732 10.604225 2.425166 0.000000 7.316351 11.155092 8.917629 2.473966 13.073002 1.529394 2.900278 0.000000 6.466717 10.534339 8.409113 2.474201 11.628700 2.900712 1.529488 2.504440 0.000000 7.537508 11.552117 9.299223 2.922664 13.007352 2.521937 2.521680 1.524463 1.524469 0.000000 3.754614 7.494005 5.151256 1.462698 9.900881 2.408991 2.408986 3.772938 3.773119 4.291492 0.000000 2.395169 6.352232 4.215373 2.452493 8.402675 3.761307 2.887894 4.923183 4.271006 5.200004 1.525201 0.000000 1.420875 5.027856 2.718862 3.806723 7.673986 4.926699 4.288623 6.246171 5.739659 6.607354 2.519844 1.522711 0.000000 1.361990 2.841769 1.221171 6.091663 5.656468 7.278180 6.393382 8.555020 7.790863 8.824018 4.875069 3.661729 2.361202 0.000000 2.344142 2.397958 2.384305 7.171175 4.171757 8.461259 7.323740 9.634282 8.618443 9.790745 6.095464 4.723464 3.662895 1.484834 0.000000 3.570553 1.363009 2.904045 8.386120 3.705145 9.631114 8.638664 10.837715 9.936408 11.079032 7.258522 5.945243 4.784175 2.480178 1.380688 0.000000 2.697805 3.666909 3.543089 7.146380 3.704857 8.535099 7.052932 9.563595 8.222152 9.525034 6.275527 4.795802 4.094438 2.458988 1.381266 2.415985 0.000000 4.690904 2.378073 4.276803 9.460207 2.429699 10.768661 9.606540 11.897846 10.821583 12.052368 8.428087 7.034695 6.007110 3.755593 2.391276 1.394684 2.789671 0.000000 4.888482 3.653594 5.027966 9.457899 1.410421 10.844913 9.416668 11.858056 10.522797 11.853582 8.576385 7.098206 6.294627 4.246063 2.761337 2.415862 2.415788 1.394958 0.000000 4.066229 4.152624 4.734076 8.380915 2.429240 9.800726 8.209935 10.750146 9.272448 10.641482 7.597978 6.094353 5.473746 3.741678 2.391657 2.789714 1.394723 2.416069 1.394835 0.000000 4.943371 1.425986 3.778008 9.334274 5.229260 10.412088 9.913192 11.672767 11.215259 12.191969 8.140451 7.046177 5.813161 3.879896 3.461003 2.378214 4.633045 2.964013 4.272644 4.959392 0.000000 5.376290 2.393860 3.928722 9.315934 6.735892 10.227938 10.078031 11.548889 11.411997 12.230684 8.058734 7.195806 5.912719 4.372932 4.436627 3.604458 5.731628 4.424025 5.726506 6.279547 1.513762 0.000000 6.372716 10.071951 7.588780 2.124657 12.474224 1.097985 2.716635 2.160889 3.323816 2.820013 2.673150 4.110541 5.103551 7.449823 8.701600 9.882968 8.810297 11.062441 11.167118 10.115647 10.728545 10.511146 0.000000 6.268649 9.751386 7.500693 2.110992 12.336944 1.096792 3.376340 2.140675 3.887639 3.454888 2.646108 4.033007 5.023615 7.346327 8.582849 9.656083 8.804351 10.839375 11.034363 10.088093 10.186614 9.864839 1.767492 0.000000 4.489271 8.571169 6.502359 2.137744 9.641636 3.390458 1.092624 3.875298 2.093091 3.421426 2.701403 2.552325 3.943257 5.803289 6.573602 7.913972 6.162928 8.789761 8.499962 7.253318 9.339946 9.653406 3.736269 4.226584 0.000000 5.352972 9.363296 6.969575 2.127233 10.917604 2.722709 1.097817 3.329817 2.163045 2.825375 2.673482 3.283145 4.454511 6.537454 7.535507 8.862504 7.298870 9.869424 9.705715 8.493229 10.216358 10.354951 2.552915 3.724263 1.768720 0.000000 7.410078 11.171294 9.111692 2.767342 12.971508 2.160466 3.341835 1.097561 2.813889 2.154642 4.095399 5.071640 6.439391 8.674884 9.677076 10.839543 9.589729 11.850684 11.795933 10.719455 11.576779 11.468383 3.063678 2.434990 4.132522 4.031536 0.000000 8.230498 11.989924 9.691481 3.416333 14.098966 2.161559 3.880111 1.095861 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1.106630 3.398070 2.184387 3.924212 3.500841 2.624659 4.020441 4.887471 7.293087 8.571437 9.825791 8.772173 11.030800 11.165525 10.089856 11.335032 11.405002 1.795509 0.000000 4.697553 8.957112 6.742613 2.117748 9.931499 3.400960 1.103987 3.927427 2.176810 3.497231 2.681252 2.655855 4.133697 6.102890 6.866398 8.298841 6.436814 9.157797 8.821343 7.498129 10.431266 11.024714 3.754713 4.215143 0.000000 5.689697 9.817063 7.392181 2.159115 11.267577 2.751652 1.124679 3.362280 2.186397 2.832392 2.779643 3.510880 4.800261 6.989479 7.942604 9.329889 7.712038 10.302819 10.104585 8.850253 11.277053 11.700373 2.574787 3.748812 1.794915 0.000000 7.430085 11.458353 8.947129 2.771257 13.190832 2.167899 3.345389 1.107201 2.811274 2.181486 4.103789 5.105545 6.373436 8.688905 9.744376 11.095564 9.614119 12.133916 12.007303 10.780956 12.892721 13.170142 3.092442 2.480719 4.156247 4.048543 0.000000 8.328214 12.287497 9.636889 3.451087 14.358818 2.176331 3.929828 1.107247 3.499248 2.197799 4.619113 5.940993 7.099858 9.531128 10.707680 12.039721 10.694103 13.161033 13.125799 11.927076 13.712185 13.860955 2.481186 2.521301 4.971266 4.172895 1.788258 0.000000 7.204775 11.465439 9.227196 3.448024 12.134169 3.923637 2.175447 3.498943 1.107246 2.196029 4.643748 5.077279 6.576056 8.612722 9.340788 10.775882 8.801898 11.570952 11.119220 9.744233 12.938686 13.528279 4.166413 4.968038 2.510157 2.485000 3.834478 4.357761 0.000000 6.679975 10.929101 8.680577 2.767862 11.759158 3.339342 2.167393 2.810233 1.107227 2.180057 4.119510 4.504661 6.022360 8.086238 8.850769 10.277429 8.370766 11.108131 10.709237 9.357250 12.398071 12.957975 4.042624 4.153177 2.472720 3.094514 2.639894 3.834057 1.788097 0.000000 8.689759 12.921566 10.458717 3.951178 14.130635 3.504732 3.507602 2.195085 2.194393 1.106549 5.399211 6.319654 7.760925 10.054776 10.988470 12.406487 10.643636 13.340217 13.034095 11.702889 14.393423 14.795271 3.840794 4.350092 4.343791 3.846855 2.507772 2.561407 2.558986 2.506431 0.000000 8.063963 12.223814 9.682302 3.379758 13.735639 2.824849 2.829029 2.181110 2.180710 1.110072 4.597938 5.692255 7.029519 9.374883 10.395352 11.791388 10.166649 12.792704 12.583471 11.297196 13.687068 14.017014 2.652767 3.837580 3.835319 2.660236 3.094252 2.502384 2.501739 3.093481 1.782054 0.000000 4.128775 7.893749 5.252589 2.165602 10.326082 2.787372 2.764191 4.230515 4.212864 4.622119 1.123416 2.187850 2.841107 5.183910 6.429826 7.698064 6.643875 8.881496 9.017783 7.972927 9.314730 9.517467 2.624036 3.072906 3.049188 2.592848 4.753513 4.899699 4.875008 4.736985 5.719033 4.589237 0.000000 4.071910 7.696810 5.011486 2.096666 10.397821 2.578380 3.405623 4.003048 4.595340 4.879370 1.108742 2.171877 2.665886 5.053334 6.376803 7.598913 6.708938 8.837000 9.060668 8.072620 9.097054 9.215605 2.975911 2.262912 3.702800 3.745159 4.174858 4.646901 5.512214 4.769236 5.874848 5.170033 1.790072 0.000000 2.578928 6.795208 4.600743 2.912822 8.230707 4.299711 2.881887 5.367498 4.277727 5.385777 2.199168 1.105605 2.153829 3.947556 4.792621 6.204051 4.584129 7.162391 7.008919 5.804473 8.267772 8.850610 4.566385 4.715951 2.195812 3.182627 5.548316 6.336236 4.695191 4.450553 6.341045 5.634160 2.489414 3.094061 0.000000 2.705045 6.831639 4.616769 2.680117 8.439511 4.033645 3.266459 4.989838 4.372196 5.364293 2.172178 1.105381 2.171547 4.030657 4.930483 6.307055 4.808592 7.300820 7.204240 6.042236 8.290698 8.818620 4.682949 4.155417 2.778556 4.002607 4.838021 5.970994 5.069148 4.167400 6.217709 5.904926 3.094289 2.582091 1.784629 0.000000 2.119647 5.206316 2.614837 4.143906 8.222836 5.053567 5.092133 6.388460 6.419581 7.096573 2.855711 2.200237 1.106205 2.693819 4.067040 5.167564 4.690220 6.454062 6.851659 6.070918 6.601528 6.801467 5.432500 4.752461 4.837577 5.465794 6.376789 7.131885 7.181203 6.409285 8.067209 7.438951 3.325971 2.543530 3.091299 2.507225 0.000000 2.118291 5.286379 2.673692 4.216508 8.198583 5.146027 4.806114 6.583603 6.312374 7.031877 2.771626 2.201955 1.107458 2.720508 4.073504 5.202960 4.648684 6.470632 6.833781 6.026151 6.692691 6.925795 5.189446 5.112330 4.524093 4.829919 6.844622 7.317354 6.894755 6.572386 8.088870 7.130951 2.630801 2.927786 2.567164 3.108279 1.787721 0.000000 2.261831 4.567328 3.939234 6.345953 4.604269 7.770723 6.342523 8.757652 7.477324 8.784337 5.533663 4.000147 3.654773 2.684831 2.156197 3.424860 1.092557 3.899717 3.433954 2.162303 5.877027 6.961159 8.166735 7.976048 5.396480 6.743662 8.673065 9.774461 7.728633 7.315582 9.605839 9.166915 5.893982 6.019453 3.663333 3.944103 4.298091 4.226034 0.000000 5.855698 2.718522 5.161995 10.791720 2.664403 12.051328 11.067274 13.248167 12.331481 13.515343 9.644740 8.268001 7.165409 4.738593 3.469211 2.181295 3.901318 1.094135 2.172552 3.441466 2.513091 4.031000 12.356525 11.980559 10.233433 11.344454 13.151796 14.162182 12.656462 12.185534 14.405679 13.839497 9.839564 9.766770 8.211807 8.330475 7.327730 7.358476 4.993819 0.000000 4.697051 5.327431 5.865946 8.675457 2.693565 10.136695 8.493064 11.000794 9.457587 10.877866 7.985761 6.451799 6.136477 4.685941 3.465677 3.936282 2.170142 3.450502 2.190707 1.095819 6.209076 7.609311 10.553728 10.393296 7.453919 8.897576 10.851191 12.057092 9.538152 9.207753 11.600747 11.286944 8.333476 8.499787 6.006786 6.283571 6.709655 6.643018 2.497992 4.349541 0.000000 6.209895 2.123945 4.724459 11.055489 4.842530 12.148675 11.478989 13.498044 12.879804 13.898416 9.729931 8.569217 7.219984 4.848135 4.114871 2.767222 5.103927 2.815595 4.164629 5.148055 1.109918 2.190151 12.311149 11.974105 10.794002 11.612063 13.517741 14.302202 13.284819 12.872581 14.877175 14.105862 9.750498 9.715475 8.628026 8.848319 7.272970 7.131066 6.107463 2.278347 6.173369 0.000000 6.187475 2.123899 4.751219 10.979701 4.835604 12.070295 11.538740 13.350878 12.857613 13.865001 9.723130 8.529125 7.207380 4.847705 4.107990 2.763656 5.092119 2.811452 4.156103 5.135822 1.109958 2.190360 12.382982 11.796863 10.858972 11.834472 13.228944 14.161421 13.352930 12.708579 14.791829 14.203057 9.938228 9.589500 8.747464 8.603905 7.051991 7.355613 6.094200 2.280092 6.159620 1.804601 0.000000 6.742633 5.801462 7.298224 11.076226 1.015851 12.519176 10.944792 13.429058 11.927125 13.343184 10.293745 8.760910 8.224888 6.316871 4.862032 4.560384 4.045006 3.363751 2.098985 2.656155 6.117789 7.642417 12.919713 12.710373 9.913857 11.315882 13.259199 14.474645 11.995828 11.663710 14.067891 13.743078 10.599290 10.721381 8.375645 8.613090 8.680503 8.638642 4.763914 3.677419 2.469575 5.838566 5.829830 0.000000 7.099946 5.029089 7.084851 11.799697 1.015788 13.182960 11.832564 14.220274 12.938111 14.278059 10.849961 9.354706 8.554287 6.336205 4.868184 4.067575 4.541811 2.660454 2.105332 3.373156 4.955383 6.461980 13.546382 13.259713 10.864240 12.162992 14.070382 15.220655 13.102707 12.712901 15.072467 14.649646 11.106322 11.147193 9.097295 9.285412 8.880822 8.870181 5.499232 2.448880 3.706896 4.576533 4.573366 1.743711 0.000000 6.225375 2.648613 4.132473 10.486731 7.103456 11.331849 11.285989 12.712218 12.670475 13.439255 9.122985 8.247468 6.765862 4.860109 4.886064 3.975923 6.223015 4.769881 6.148360 6.767585 2.173428 1.102792 11.559958 10.886638 10.819548 11.508149 12.656876 13.373109 13.306131 12.613158 14.417762 13.710994 9.252418 8.756720 8.691961 8.458994 6.355979 6.732208 7.003977 4.573362 7.854013 3.104565 2.532434 8.070537 6.988358 0.000000 6.241909 2.645064 4.095956 10.559204 7.107354 11.408323 11.219702 12.858997 12.686933 13.467394 9.124097 8.282610 6.773171 4.855100 4.887526 3.975261 6.228756 4.770761 6.152360 6.773988 2.173020 1.102740 11.477727 11.070313 10.749364 11.275957 12.949241 13.514435 13.232822 12.770872 14.498434 13.605409 9.046622 8.886906 8.567388 8.699125 6.591678 6.482754 7.011085 4.572304 7.861963 2.534074 3.104375 8.075830 6.990483 1.784535 0.000000 7.477050 3.379083 5.454497 11.964794 7.119043 12.856922 12.649965 14.262329 14.070622 14.901150 10.573949 9.638457 8.155228 6.056801 5.794116 4.600191 7.029628 4.998474 6.412798 7.309600 2.171801 1.105528 13.017173 12.477005 12.123216 12.797777 14.256613 14.943207 14.628166 14.056380 15.899136 15.117532 10.607561 10.300720 9.946618 9.911939 7.894045 8.019285 7.940520 4.454698 8.379405 2.537889 2.540429 8.131631 6.780904 1.795660 1.795886 0.000000 0.5739940 0.0791304 0.0702046 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= 253 255 256 256 256 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 12714 LenP2D= 38783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 252 253 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.767354279916 -996.816923454802 -0.049569174886 -997.085626622873 -0.268703168071 -995.854673318576 1.230953304297 -997.113568524010 -1.258895205434 -997.242022154306 -0.128453630296 -997.244475162682 -0.002453008376 -997.244952307310 -0.000477144628 -997.245078631171 -0.000126323861 -997.245082372797 -0.000003741626 -997.245186735666 -0.000104362869 -997.245186901074 -0.000000165408 -997.245187073243 -0.000000172169 -997.245187258418 -0.000000185175 -997.245187297143 -0.000000038725 -997.245187298227 -0.000000001085 -997.245187298381 -0.000000000153 -997.245187298416 -0.000000000035 -997.245187298 18 9.938714040296e+02 -5.830679928685e+03 2.087515460492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98766599e-01 -1.12198039e+00 -8.76761340e-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 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005161426 -0.023545349 -0.013874083 0.013304831 0.015864702 0.022132540 0.010178720 0.046750554 0.024818255 -0.001957762 -0.000373979 -0.004789457 0.010943770 0.009680799 0.003526921 0.005667810 -0.001634100 -0.012012690 0.008251154 -0.012778997 -0.012656910 0.003227339 0.002101236 -0.001063648 0.004395790 -0.001120289 0.000968508 0.003399180 -0.001792373 -0.000765384 -0.009303846 -0.005401170 -0.010982584 -0.015187034 -0.000940911 0.002335005 0.027417477 0.015550652 0.001865479 -0.037269914 -0.030646411 -0.011435669 0.046456802 0.023366766 0.011776551 -0.027738683 -0.013214866 -0.004430796 -0.009354424 -0.029942164 -0.004541233 -0.010213820 0.005555195 -0.002848399 -0.029918376 -0.022223259 -0.010076925 0.018541671 -0.013416302 0.003601796 -0.010784632 0.012798890 -0.017599012 0.003547361 0.004436200 0.005636295 0.003868778 0.002903579 0.014945727 -0.004926878 0.005538969 -0.001900013 -0.009297602 0.002449668 -0.000099186 0.002282417 0.001561970 0.015496654 -0.002771189 -0.000037002 -0.005842945 0.005383527 0.005656025 0.000951152 -0.000842192 -0.006764624 0.003990902 -0.003036747 0.000061429 -0.005841284 0.006386661 -0.003370573 -0.002499231 0.002454209 0.000581071 0.007907317 0.000607683 0.002813182 0.015671642 0.001612039 0.006158058 -0.003262822 0.003885574 -0.005754155 0.003096992 0.001829647 0.001145865 -0.005515296 -0.001837202 0.008450577 0.000431521 0.000077079 0.004695588 0.007068206 0.005710717 0.003696276 0.000093927 -0.004829846 0.003095351 -0.000718457 -0.000700408 -0.006468270 -0.000535372 -0.010329887 -0.000603349 -0.003623605 0.001504157 -0.006300525 -0.005696016 -0.001312561 -0.003580305 -0.000472342 -0.003899745 -0.000948632 -0.000860342 0.005681194 -0.000220725 -0.000587764 -0.002892585 0.002989969 0.004324920 -0.003371678 0.003175759 -0.006108846 0.046750554 0.011499377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.278965967727 -997.279223158409 -0.000257190682 -997.279222642399 0.000000516010 -997.279202934892 0.000019707507 -997.279202887412 0.000000047479 -997.279203214752 -0.000000327340 -997.279203413983 -0.000000199231 -997.279203450468 -0.000000036485 -997.279203452046 -0.000000001578 -997.279203452234 -0.000000000188 -997.279203452235 -0.000000000001 -997.279203452 11 9.922905592472e+02 -5.739775067100e+03 2.043246007954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784230 -18.774219 -18.727954 -14.019344 -13.977569 -10.000850 -9.968787 -9.961025 -9.953159 -9.934444 -9.911617 -9.907170 -9.906033 -9.905441 -9.903032 -9.900820 -9.896639 -9.886102 -9.885211 -9.883950 -9.882693 -9.882660 -0.974312 -0.963891 -0.896460 -0.851095 -0.830856 -0.765125 -0.718854 -0.701428 -0.695228 -0.676016 -0.668980 -0.659316 -0.613321 -0.579773 -0.574651 -0.553978 -0.546535 -0.538481 -0.514747 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2.789291 2.939347 2.918666 3.017305 2.992514 2.957785 2.969525 2.886496 2.911511 3.012247 2.838517 3.040626 2.796504 2.757968 2.765670 2.890580 2.455551 2.641117 2.613458 2.624251 2.582270 2.657887 2.617232 2.653092 2.672875 2.682003 2.863551 2.839395 2.733486 2.762428 2.851268 2.922102 3.007375 2.755047 2.726002 2.689743 3.119535 2.900399 2.765742 3.444685 2.947735 3.007193 3.147453 3.964848 5.058142 5.346557 5.399228 57.410946 57.407465 57.404198 57.407646 57.411463 57.402887 57.409584 57.402354 57.400823 57.394417 57.391038 57.382248 57.372463 57.384296 57.395595 57.399026 57.382167 80.071132 80.072395 105.848032 105.841674 105.841267 9.922905592472D+02 PT7307.400S 2017-05-23T04:30:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244932 -0.244704 -0.205112 -0.038188 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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 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.309732 -0.224965 -0.237706 -0.067408 -0.693914 -0.364947 -0.354331 -0.392223 -0.399704 -0.397885 -0.331129 -0.420593 -0.263031 0.178536 0.086454 0.249071 -0.285160 -0.587728 0.551530 -0.450639 -0.246775 -0.679403 0.166065 0.211010 0.217299 0.163650 0.204432 0.190442 0.190342 0.204291 0.212359 0.187922 0.173923 0.202698 0.215606 0.226670 0.221746 0.215194 0.274670 0.237491 0.220383 0.205079 0.205162 0.311871 0.307524 0.238167 0.239295 0.198392 0.00000 -1.46343786e+00 -1.23622785e+00 9.87699366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7197 -3.1422 0.2510 4.8757 -80.3322 -122.3115 -136.3623 12.1254 7.3772 0.1157 32.6698 -9.3095 -23.3603 12.1254 7.3772 0.1157 -371.8541 -81.6542 68.8847 -92.9499 -45.0780 3.8164 -15.0420 3.2756 10.9591 -9.3387 -14600.5663 -2214.2474 -309.9745 737.2171 -75.0714 660.5257 39.6576 -336.8526 11.5471 -2744.1917 -2988.4529 -467.7010 35.8061 -63.5802 110.4936 0 -997.2792035 8.006E-9 1.589E-5 24.2891967,-6.9213924,-17.3678042,9.0149596,5.4847982,0.0860224 C01 [X(C17H26N2O3)] -1.4634379 -1.2362278 0.0987699 @ 0.000004750 0.000042518 -0.000015150 -0.000030109 0.000068328 0.000010886 0.000000877 0.000042748 0.000012314 0.000008060 0.000004826 0.000001483 0.000020050 0.000009545 -0.000000456 -0.000008053 0.000006262 -0.000011436 0.000005105 -0.000010156 -0.000009737 0.000008322 0.000000004 0.000004531 -0.000011866 -0.000006157 0.000001935 0.000001625 0.000008695 -0.000007452 0.000016115 0.000008523 0.000001658 -0.000030571 -0.000009958 -0.000006216 -0.000022924 -0.000035042 0.000013594 0.000013895 -0.000080869 -0.000011323 0.000012206 0.000050021 0.000006966 0.000003361 -0.000087256 -0.000007173 -0.000018286 -0.000029590 -0.000002970 0.000006123 0.000002693 0.000005164 -0.000026079 -0.000003884 -0.000006256 0.000022398 0.000015523 -0.000006616 0.000021918 -0.000010210 -0.000002158 0.000004766 -0.000001250 0.000005173 0.000000012 -0.000003196 0.000003263 -0.000000075 0.000002542 0.000005258 0.000002018 0.000003021 0.000000119 -0.000000279 -0.000001720 0.000005269 -0.000001905 0.000004354 0.000004041 0.000000042 0.000000255 0.000000349 0.000000696 0.000001539 -0.000007417 0.000002421 0.000001609 -0.000001804 0.000002555 0.000001984 0.000002117 -0.000001361 0.000000229 -0.000001409 -0.000000255 -0.000004349 0.000003875 -0.000001757 0.000001748 0.000011633 0.000002875 0.000005834 0.000003914 0.000001721 0.000003479 0.000002719 0.000003291 0.000001851 -0.000002179 -0.000004748 0.000004583 -0.000001089 0.000004815 0.000002357 -0.000004568 0.000005155 0.000001931 -0.000003530 -0.000000828 -0.000001168 -0.000003359 -0.000000208 -0.000007120 0.000003496 -0.000007569 0.000006440 -0.000000059 -0.000003624 -0.000002068 -0.000010974 -0.000002312 -0.000003425 -0.000004885 0.000000711 -0.000000365 0.000006401 -0.000003902 -0.000000702 0.000007342 0.000000826 -0.000004956 0.000004715 280.19349999999986 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000058028 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21062.inp" -scrdir="/scratch/" chk=000058028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000058028 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000675 0.000112 0.096164 0.024935 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.673077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.9592314113 272 632 272 83 83 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 48 48 48 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276665 0.000000 2.330074 2.751479 0.000000 4.950530 9.071747 6.531309 0.000000 6.359341 4.897952 6.622308 10.938841 0.000000 6.206653 10.155520 7.502285 1.486635 12.345825 0.000000 5.356927 9.598088 7.205630 1.486450 10.919401 2.451889 0.000000 7.423873 11.483542 8.891607 2.502353 13.342154 1.542015 2.931926 0.000000 6.706549 10.978303 8.634835 2.499153 11.991769 2.925519 1.542360 2.528289 0.000000 7.745154 11.955518 9.454171 2.953555 13.354193 2.539026 2.542803 1.545618 1.544649 0.000000 3.805640 7.763981 5.147903 1.483873 10.047012 2.449444 2.476751 3.822333 3.838682 4.359521 0.000000 2.422145 6.607112 4.207046 2.531685 8.532693 3.838639 3.063090 5.019382 4.434519 5.351102 1.544766 0.000000 1.483252 5.238665 2.704624 3.855460 7.834604 4.947504 4.521439 6.280360 5.939337 6.761580 2.530911 1.530803 0.000000 1.423979 2.875542 1.255639 6.234275 5.744920 7.391004 6.725935 8.682036 8.105267 9.090410 4.973913 3.740896 2.452161 0.000000 2.388623 2.415889 2.468171 7.326891 4.265052 8.592517 7.641741 9.793583 8.944266 10.073847 6.187703 4.800011 3.750949 1.480471 0.000000 3.751562 1.391874 3.051658 8.696605 3.735944 9.915101 9.058861 11.153413 10.375514 11.483096 7.501946 6.172834 5.001250 2.561333 1.437651 0.000000 2.697983 3.701228 3.709601 7.262923 3.715559 8.647610 7.349239 9.702779 8.528071 9.800537 6.331605 4.821846 4.179890 2.515932 1.423760 2.442574 0.000000 4.857826 2.457403 4.459490 9.769787 2.440758 11.059256 10.007774 12.228378 11.256071 12.459261 8.661605 7.251182 6.221260 3.848453 2.476324 1.414476 2.807249 0.000000 5.010350 3.752132 5.247824 9.701196 1.391540 11.079635 9.765430 12.132543 10.906756 12.215995 8.745742 7.249680 6.476097 4.353434 2.873516 2.466649 2.441087 1.421558 0.000000 4.093845 4.231749 4.933148 8.504819 2.446576 9.924431 8.477141 10.906315 9.564993 10.912553 7.657846 6.130924 5.574055 3.818724 2.478230 2.840477 1.399238 2.454497 1.425789 0.000000 5.753199 1.477514 4.118957 10.531984 5.123858 11.586842 11.073633 12.927747 12.455682 13.425722 9.209685 8.079710 6.692950 4.352554 3.775651 2.471835 4.914357 2.862895 4.284385 5.137821 0.000000 6.388267 2.402535 4.349385 10.862166 6.650046 11.766734 11.545421 13.169360 12.966155 13.797157 9.473257 8.533758 7.049753 4.971273 4.805268 3.720723 6.101303 4.356722 5.774899 6.520454 1.526329 0.000000 6.537788 10.393681 7.700446 2.161818 12.723624 1.124161 2.753764 2.183111 3.355734 2.826104 2.758626 4.240152 5.227320 7.666613 8.908620 10.207355 9.019313 11.379673 11.443294 10.313097 11.810522 11.934268 0.000000 6.229281 9.943893 7.262863 2.111811 12.467134 1.106630 3.398070 2.184387 3.924213 3.500841 2.624658 4.020441 4.887471 7.293087 8.571436 9.825791 8.772172 11.030801 11.165525 10.089856 11.335031 11.405002 1.795510 0.000000 4.697552 8.957112 6.742613 2.117749 9.931500 3.400961 1.103987 3.927428 2.176810 3.497232 2.681252 2.655855 4.133697 6.102890 6.866398 8.298841 6.436814 9.157797 8.821343 7.498129 10.431266 11.024714 3.754713 4.215143 0.000000 5.689697 9.817063 7.392181 2.159115 11.267578 2.751652 1.124679 3.362281 2.186398 2.832392 2.779643 3.510881 4.800261 6.989479 7.942604 9.329889 7.712038 10.302820 10.104586 8.850253 11.277052 11.700373 2.574787 3.748812 1.794915 0.000000 7.430085 11.458353 8.947129 2.771256 13.190833 2.167899 3.345390 1.107201 2.811275 2.181487 4.103789 5.105545 6.373436 8.688905 9.744377 11.095564 9.614118 12.133916 12.007304 10.780956 12.892721 13.170142 3.092443 2.480719 4.156248 4.048544 0.000000 8.328214 12.287497 9.636889 3.451087 14.358819 2.176332 3.929829 1.107247 3.499249 2.197800 4.619113 5.940994 7.099859 9.531129 10.707681 12.039722 10.694103 13.161034 13.125799 11.927077 13.712185 13.860955 2.481187 2.521302 4.971268 4.172896 1.788259 0.000000 7.204775 11.465439 9.227196 3.448024 12.134170 3.923637 2.175448 3.498943 1.107245 2.196030 4.643749 5.077279 6.576057 8.612723 9.340788 10.775883 8.801898 11.570953 11.119221 9.744233 12.938687 13.528280 4.166413 4.968038 2.510158 2.485001 3.834479 4.357762 0.000000 6.679975 10.929101 8.680577 2.767862 11.759159 3.339342 2.167394 2.810233 1.107227 2.180058 4.119510 4.504661 6.022360 8.086238 8.850769 10.277429 8.370765 11.108131 10.709237 9.357250 12.398071 12.957975 4.042625 4.153178 2.472721 3.094515 2.639895 3.834058 1.788097 0.000000 8.689759 12.921566 10.458717 3.951178 14.130636 3.504732 3.507603 2.195086 2.194394 1.106549 5.399211 6.319655 7.760926 10.054776 10.988470 12.406487 10.643635 13.340217 13.034095 11.702889 14.393423 14.795271 3.840795 4.350093 4.343791 3.846856 2.507773 2.561408 2.558985 2.506431 0.000000 8.063963 12.223814 9.682302 3.379758 13.735639 2.824849 2.829029 2.181111 2.180710 1.110072 4.597938 5.692255 7.029519 9.374883 10.395352 11.791389 10.166648 12.792705 12.583472 11.297196 13.687068 14.017014 2.652767 3.837581 3.835319 2.660236 3.094252 2.502384 2.501740 3.093481 1.782054 0.000000 4.128775 7.893749 5.252589 2.165602 10.326083 2.787372 2.764191 4.230514 4.212863 4.622119 1.123415 2.187850 2.841108 5.183911 6.429827 7.698065 6.643875 8.881497 9.017784 7.972927 9.314730 9.517467 2.624035 3.072906 3.049188 2.592848 4.753513 4.899698 4.875009 4.736985 5.719033 4.589237 0.000000 4.071910 7.696809 5.011486 2.096666 10.397821 2.578381 3.405624 4.003048 4.595341 4.879371 1.108742 2.171877 2.665886 5.053334 6.376803 7.598913 6.708938 8.837000 9.060668 8.072619 9.097053 9.215605 2.975911 2.262912 3.702801 3.745160 4.174859 4.646902 5.512215 4.769236 5.874848 5.170033 1.790072 0.000000 2.578928 6.795208 4.600743 2.912822 8.230708 4.299711 2.881886 5.367498 4.277726 5.385777 2.199168 1.105605 2.153828 3.947556 4.792621 6.204052 4.584129 7.162392 7.008920 5.804473 8.267772 8.850610 4.566384 4.715951 2.195812 3.182627 5.548316 6.336236 4.695191 4.450552 6.341044 5.634160 2.489414 3.094061 0.000000 2.705046 6.831639 4.616769 2.680117 8.439512 4.033645 3.266459 4.989838 4.372196 5.364293 2.172178 1.105381 2.171547 4.030657 4.930484 6.307056 4.808592 7.300821 7.204241 6.042236 8.290698 8.818621 4.682949 4.155416 2.778556 4.002607 4.838021 5.970994 5.069148 4.167400 6.217709 5.904925 3.094288 2.582090 1.784629 0.000000 2.119647 5.206316 2.614837 4.143907 8.222836 5.053568 5.092133 6.388460 6.419582 7.096574 2.855712 2.200236 1.106205 2.693819 4.067040 5.167565 4.690220 6.454063 6.851659 6.070917 6.601527 6.801467 5.432500 4.752461 4.837577 5.465794 6.376789 7.131886 7.181204 6.409285 8.067210 7.438952 3.325971 2.543530 3.091299 2.507224 0.000000 2.118291 5.286378 2.673691 4.216508 8.198583 5.146027 4.806114 6.583603 6.312374 7.031877 2.771626 2.201955 1.107458 2.720508 4.073504 5.202960 4.648683 6.470632 6.833781 6.026150 6.692690 6.925795 5.189446 5.112330 4.524093 4.829919 6.844622 7.317355 6.894755 6.572386 8.088871 7.130952 2.630802 2.927786 2.567164 3.108279 1.787721 0.000000 2.261830 4.567328 3.939234 6.345953 4.604270 7.770723 6.342522 8.757652 7.477323 8.784337 5.533663 4.000146 3.654772 2.684831 2.156197 3.424860 1.092556 3.899718 3.433955 2.162303 5.877028 6.961160 8.166734 7.976047 5.396479 6.743662 8.673064 9.774461 7.728633 7.315581 9.605839 9.166915 5.893982 6.019452 3.663333 3.944103 4.298091 4.226033 0.000000 5.855698 2.718522 5.161995 10.791720 2.664403 12.051328 11.067274 13.248167 12.331481 13.515343 9.644740 8.268001 7.165409 4.738592 3.469211 2.181295 3.901319 1.094135 2.172553 3.441466 2.513091 4.031000 12.356525 11.980559 10.233433 11.344454 13.151796 14.162183 12.656462 12.185535 14.405679 13.839497 9.839565 9.766770 8.211808 8.330476 7.327730 7.358475 4.993820 0.000000 4.697051 5.327432 5.865946 8.675457 2.693565 10.136695 8.493063 11.000794 9.457586 10.877866 7.985761 6.451798 6.136477 4.685941 3.465677 3.936282 2.170142 3.450503 2.190708 1.095819 6.209077 7.609312 10.553728 10.393296 7.453918 8.897576 10.851191 12.057092 9.538152 9.207753 11.600747 11.286944 8.333476 8.499786 6.006786 6.283572 6.709655 6.643018 2.497993 4.349542 0.000000 6.209895 2.123945 4.724460 11.055489 4.842530 12.148675 11.478989 13.498045 12.879805 13.898417 9.729932 8.569217 7.219984 4.848135 4.114872 2.767223 5.103928 2.815596 4.164630 5.148055 1.109918 2.190152 12.311149 11.974105 10.794003 11.612063 13.517742 14.302203 13.284820 12.872582 14.877176 14.105863 9.750499 9.715475 8.628027 8.848320 7.272970 7.131067 6.107464 2.278347 6.173370 0.000000 6.187476 2.123900 4.751219 10.979702 4.835604 12.070296 11.538740 13.350878 12.857614 13.865002 9.723130 8.529125 7.207380 4.847705 4.107991 2.763657 5.092120 2.811453 4.156104 5.135823 1.109959 2.190361 12.382982 11.796863 10.858973 11.834472 13.228945 14.161421 13.352931 12.708580 14.791830 14.203058 9.938229 9.589500 8.747465 8.603906 7.051991 7.355613 6.094201 2.280092 6.159621 1.804602 0.000000 6.742633 5.801463 7.298224 11.076227 1.015851 12.519177 10.944792 13.429059 11.927125 13.343184 10.293746 8.760910 8.224888 6.316871 4.862032 4.560384 4.045007 3.363751 2.098985 2.656155 6.117790 7.642418 12.919713 12.710373 9.913857 11.315882 13.259199 14.474646 11.995829 11.663709 14.067891 13.743078 10.599290 10.721381 8.375646 8.613091 8.680503 8.638642 4.763915 3.677420 2.469576 5.838567 5.829831 0.000000 7.099947 5.029089 7.084851 11.799697 1.015787 13.182961 11.832564 14.220274 12.938111 14.278059 10.849961 9.354706 8.554287 6.336205 4.868184 4.067575 4.541812 2.660454 2.105332 3.373156 4.955383 6.461981 13.546382 13.259713 10.864240 12.162992 14.070383 15.220656 13.102708 12.712901 15.072468 14.649646 11.106323 11.147193 9.097295 9.285413 8.880822 8.870181 5.499233 2.448881 3.706897 4.576533 4.573367 1.743711 0.000000 6.225375 2.648613 4.132473 10.486731 7.103456 11.331850 11.285989 12.712218 12.670476 13.439255 9.122985 8.247468 6.765862 4.860109 4.886064 3.975924 6.223015 4.769881 6.148361 6.767585 2.173428 1.102792 11.559957 10.886637 10.819548 11.508149 12.656876 13.373109 13.306132 12.613158 14.417763 13.710994 9.252418 8.756719 8.691961 8.458994 6.355979 6.732208 7.003978 4.573362 7.854014 3.104565 2.532434 8.070538 6.988359 0.000000 6.241909 2.645064 4.095957 10.559204 7.107353 11.408323 11.219702 12.858997 12.686933 13.467394 9.124098 8.282610 6.773171 4.855100 4.887526 3.975261 6.228756 4.770761 6.152360 6.773988 2.173019 1.102739 11.477727 11.070312 10.749364 11.275957 12.949241 13.514435 13.232822 12.770872 14.498435 13.605409 9.046622 8.886906 8.567388 8.699125 6.591678 6.482754 7.011085 4.572303 7.861963 2.534074 3.104375 8.075830 6.990483 1.784535 0.000000 7.477050 3.379082 5.454497 11.964794 7.119042 12.856922 12.649964 14.262329 14.070622 14.901150 10.573949 9.638456 8.155228 6.056800 5.794116 4.600190 7.029628 4.998474 6.412797 7.309599 2.171800 1.105528 13.017172 12.477005 12.123216 12.797777 14.256613 14.943207 14.628166 14.056380 15.899136 15.117532 10.607561 10.300719 9.946618 9.911939 7.894045 8.019284 7.940520 4.454697 8.379404 2.537889 2.540428 8.131631 6.780904 1.795659 1.795886 0.000000 C17H26N2O3 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,21,10,8,9,12,20,17,6,7,11,13,18,19,15,16,14,5,4,3,2,1/E:(4,5)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s1s3;s14;s2s15;s15;s16;s5s18;s17s19;s2;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s20;s21;s21;s5;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5739939 0.0791304 0.0702046 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= 17020 NPrTT= 85618 LenC2= 12714 LenP2D= 38783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 252 254 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.829930134387 -996.841927032022 -0.011996897635 -997.104122137423 -0.262195105401 -996.007319280255 1.096802857168 -997.175931584227 -1.168612303973 -997.276888396396 -0.100956812169 -997.278867438955 -0.001979042559 -997.279260984574 -0.000393545619 -997.279334711770 -0.000073727196 -997.279175432382 0.000159279388 -997.279172508994 0.000002923388 -997.279176261223 -0.000003752230 -997.279176177838 0.000000083385 -997.279176297358 -0.000000119520 -997.279176303263 -0.000000005905 -997.279176303425 -0.000000000162 -997.279176303540 -0.000000000115 -997.279176304 17 9.922904565047e+02 -5.739774536887e+03 2.043245672667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449985. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.55D+02 1.42D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.47D+02 3.91D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.41D-01 7.57D-02. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.26D-04 1.56D-03. 75 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.85D-08 1.34D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.28D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.02D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 661 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.137 16.664 243.889 -0.918 -1.211 130.705 435.832 51.490 473.378 -5.572 -8.669 219.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3825S 2017-05-23T04:46:33.000+02:00 -18.78423 -18.77423 -18.72796 -14.01935 -13.97756 -10.00085 -9.96880 -9.96103 -9.95316 -9.93445 -9.91163 -9.90716 -9.90603 -9.90545 -9.90304 -9.90083 -9.89665 -9.88610 -9.88521 -9.88394 -9.88269 -9.88265 -0.97432 -0.96389 -0.89646 -0.85110 -0.83085 -0.76514 -0.71885 -0.70143 -0.69523 -0.67602 -0.66898 -0.65932 -0.61332 -0.57977 -0.57465 -0.55398 -0.54654 -0.53848 -0.51475 -0.50049 -0.48906 -0.48112 -0.47966 -0.44961 -0.43154 -0.43104 -0.42612 -0.42228 -0.40485 -0.39753 -0.38917 -0.38733 -0.38271 -0.37769 -0.36424 -0.36236 -0.35626 -0.34912 -0.34525 -0.34417 -0.33914 -0.33061 -0.32624 -0.32446 -0.31671 -0.31293 -0.30260 -0.29345 -0.29177 -0.28415 -0.27776 -0.27441 -0.27228 -0.26314 -0.26044 -0.25203 -0.22708 -0.19942 -0.19377 -0.17751 -0.15467 -0.05556 -0.02361 0.02888 0.04771 0.05805 0.07122 0.08848 0.09009 0.09283 0.09425 0.09911 0.10376 0.11191 0.11363 0.12312 0.12607 0.12740 0.13123 0.14062 0.15221 0.15371 0.15444 0.16033 0.16293 0.16712 0.16742 0.17597 0.18246 0.18526 0.18642 0.18788 0.19158 0.19555 0.20223 0.20357 0.20801 0.20881 0.21140 0.21327 0.21694 0.22203 0.22648 0.23392 0.24511 0.24593 0.25716 0.25815 0.26570 0.27336 0.27487 0.27568 0.27673 0.28364 0.28732 0.29581 0.29933 0.30047 0.30479 0.30789 0.30998 0.32707 0.33198 0.33663 0.34708 0.35245 0.35586 0.35640 0.36318 0.37111 0.37620 0.37665 0.38138 0.38711 0.39537 0.40256 0.40447 0.40692 0.41798 0.42827 0.43376 0.43611 0.43926 0.44176 0.45354 0.46520 0.47031 0.47357 0.47667 0.48882 0.49458 0.50698 0.51829 0.52686 0.54034 0.54499 0.55057 0.56251 0.56418 0.57165 0.61647 0.63239 0.65039 0.66042 0.66337 0.69577 0.71648 0.73180 0.75724 0.77915 0.78295 0.80618 0.81201 0.83946 0.84524 0.84899 0.85349 0.86365 0.87449 0.88596 0.89657 0.90411 0.91792 0.93665 0.94331 0.95111 0.96968 0.97812 0.98673 0.99929 1.00581 1.01169 1.02057 1.03576 1.04722 1.05471 1.07655 1.07746 1.08540 1.08582 1.10045 1.10334 1.10604 1.11773 1.13815 1.15626 1.16303 1.16809 1.17391 1.17839 1.20736 1.21104 1.22567 1.24707 1.25896 1.28006 1.29224 1.31915 1.34702 1.38737 1.41705 1.44266 1.47110 1.47951 1.59665 1.71899 1.79101 1.82281 22.28105 22.48647 22.50347 22.51700 22.53314 22.58666 22.59412 22.59624 22.61316 22.63261 22.63450 22.67267 22.68157 22.68323 22.70477 22.71848 22.79193 31.48317 31.56719 41.54548 41.57662 41.59021 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 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.309732 -0.225003 -0.237672 -0.067409 -0.693952 -0.364998 -0.354062 -0.392098 -0.400048 -0.397714 -0.331237 -0.420624 -0.263044 0.178462 0.086377 0.249340 -0.285292 -0.587771 0.551563 -0.450661 -0.246778 -0.679410 0.166061 0.211037 0.217264 0.163594 0.204369 0.190406 0.190416 0.204366 0.212324 0.187871 0.173962 0.202709 0.215635 0.226685 0.221738 0.215190 0.274739 0.237503 0.220394 0.205075 0.205162 0.311876 0.307528 0.238167 0.239294 0.198394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.309732 -0.225003 -0.237672 -0.067409 -0.074547 0.012100 0.026796 0.002677 -0.005266 0.002482 0.045434 0.021696 0.173884 0.178462 0.086377 0.249340 -0.010553 -0.350267 0.551563 -0.230267 0.163459 -0.003555 0.00000 1.37945758e+00 1.32368076e+00 1.57774343e-01 2.96136855e+02 1.66642341e+01 2.43888596e+02 -9.17730151e-01 -1.21114568e+00 1.30705107e+02 -16.9175 -0.0004 0.0009 0.0011 3.9411 8.8296 10.9553 15.6878 30.6516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2646 15.6299 30.5838 33.0538 61.4455 72.5502 76.6808 85.1763 94.5430 114.3717 119.4189 155.7745 164.6781 181.1270 219.8579 220.8639 233.6895 236.4556 296.1695 299.4924 301.0672 313.9134 348.6103 358.4630 381.9296 395.0484 398.1936 405.7733 444.7297 455.8865 458.9849 473.6155 550.2923 571.2150 575.8503 619.1512 631.7397 675.3179 724.8548 750.4031 753.2358 766.9754 782.8348 803.4491 813.1163 826.1510 848.6312 849.4706 856.2305 866.8916 871.1177 909.0267 919.9848 957.9248 972.5502 973.6942 992.8393 1014.9368 1026.0321 1042.3344 1055.4709 1056.4056 1071.6424 1089.8519 1106.8966 1115.3359 1123.6496 1130.8778 1131.8288 1143.0069 1151.1340 1158.9682 1184.8617 1189.4682 1222.8700 1226.8792 1258.7505 1262.1072 1262.7231 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