Gaussian 09 GINC-KIMIK2068 CBGUSER 000052838 EM64L-G09RevD.01 18-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 276.2047999999998 0 1 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22645.inp" -scrdir="/scratch/" chk=000052838.chk nprocshared=4 mem=3GB #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 000052838 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 9 7 9 5 30 31 8 11 32 6 7 8 23 24 25 26 27 28 10 29 13 14 12 33 34 17 18 15 35 16 36 19 37 19 38 20 39 21 40 41 22 42 22 43 44 1.4291 1.4313 1.4292 1.4313 1.4642 1.0195 1.0194 1.4511 1.4587 1.0194 1.5371 1.5372 1.5385 1.0962 1.0978 1.0979 1.0962 1.0983 1.0982 1.509 1.0987 1.3967 1.3966 1.5056 1.098 1.0979 1.388 1.3879 1.3949 1.0825 1.395 1.0868 1.3947 1.0853 1.395 1.086 1.3949 1.0863 1.3949 1.0863 1.086 1.3947 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 30 8 8 11 3 3 3 6 6 7 1 1 1 5 5 23 2 2 2 5 5 25 4 4 4 5 5 27 1 1 1 2 2 10 9 9 13 4 4 4 12 12 33 11 11 17 10 10 15 10 10 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 9 30 31 31 11 32 32 6 7 8 7 8 8 5 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 10 29 10 29 29 13 14 14 12 33 34 33 34 34 17 18 18 15 35 35 16 36 36 19 37 37 19 38 38 20 39 39 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 111.0645 111.0639 109.8802 110.0022 106.1075 111.1602 109.6343 108.4711 109.318 109.3211 109.1889 108.8209 110.0911 110.0832 110.5554 107.7774 108.2508 111.3904 111.6378 107.0572 110.5542 108.2789 107.8174 111.615 111.3621 107.0447 110.5112 110.0844 109.7444 109.8427 109.3984 107.1965 112.7571 108.0612 109.8625 108.0656 108.7975 109.23 120.1132 120.1299 119.7569 111.8668 110.5233 110.2547 109.1078 108.7869 106.1192 119.4888 119.5054 121.0058 120.122 121.443 118.4114 120.118 120.595 119.2869 120.0027 120.1999 119.7925 119.9956 120.0131 119.9914 119.4979 121.0867 119.4151 119.488 121.1058 119.4059 120.0048 119.9985 119.9964 119.9976 120.003 119.9993 120.0041 120.0009 119.9948 120.0065 119.999 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 9 9 9 7 7 7 30 30 30 31 31 31 11 11 11 32 32 32 8 8 8 32 32 32 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 2 2 29 29 9 9 14 14 9 9 13 13 4 4 33 33 34 34 11 11 18 18 11 11 17 17 10 10 35 35 10 10 36 36 13 13 37 37 14 14 38 38 12 12 39 39 12 12 40 40 17 17 42 42 18 18 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 23 24 2 10 29 5 25 26 1 10 29 6 7 8 6 7 8 5 27 28 5 27 28 12 33 34 12 33 34 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 4 27 28 4 27 28 4 27 28 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 18 17 18 17 18 20 39 20 39 21 40 21 40 19 37 19 37 19 38 19 38 16 41 16 41 15 41 15 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -56.4863 -178.4435 66.0836 59.9702 179.3441 -61.568 56.4766 -66.0827 178.4239 -59.9648 -179.3362 62.1751 58.3233 177.3468 -62.1688 -58.1377 60.8857 -178.6298 179.5586 -58.9298 58.8253 -60.5209 60.9907 178.7458 -179.2228 58.9833 -58.0258 60.1682 -61.6257 -178.6347 172.5647 -67.6278 51.9953 53.2315 173.039 -67.3379 -67.4961 52.3114 171.9346 -172.5573 -51.9684 67.6042 -53.2261 67.3628 -173.0645 67.5063 -171.9048 -52.3322 -178.9672 59.3784 -58.0278 61.0153 -60.639 -178.0453 -58.9507 179.3949 61.9887 -89.9721 89.997 32.3272 -147.7037 150.5398 -29.4912 179.9966 -1.7968 0.0274 178.234 -179.9843 -0.1003 -0.0151 179.8688 -89.983 89.9981 32.6209 -147.398 147.9747 -32.0442 179.9938 0.1737 0.013 -179.8071 -179.9943 -0.1805 -0.0135 179.8003 -0.027 179.1596 -178.2875 0.8991 0.0026 -179.9907 -179.8829 0.1238 0.0144 179.8286 -179.1756 0.6386 -0.0022 -179.8164 179.9911 0.1769 -0.0105 -179.9036 179.8127 -0.0804 0.0116 179.8755 -179.8054 0.0585 0.0087 -179.8913 179.9018 0.0018 -0.0093 179.8908 -179.8732 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14096 LenP2D= 44830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00225 0.00425 0.00628 0.00785 0.00889 0.01124 0.01388 0.01551 0.01710 0.01927 0.02091 0.02142 0.02145 0.02153 0.02155 0.02157 0.02157 0.02157 0.02159 0.02161 0.02165 0.02178 0.02189 0.02207 0.02235 0.02447 0.02541 0.02768 0.03786 0.04459 0.04921 0.05096 0.05274 0.05420 0.05688 0.05924 0.05965 0.06455 0.06581 0.06812 0.07779 0.09725 0.09893 0.10045 0.10223 0.11742 0.11960 0.12280 0.12634 0.12933 0.13304 0.14053 0.15602 0.15899 0.15970 0.15987 0.15997 0.15999 0.16000 0.16001 0.16001 0.16008 0.16025 0.16135 0.16358 0.17520 0.19703 0.20780 0.21894 0.21992 0.22004 0.22017 0.22106 0.23303 0.23540 0.23594 0.24815 0.25714 0.27909 0.28371 0.29426 0.30111 0.31623 0.31828 0.33528 0.33560 0.33889 0.33905 0.33919 0.33970 0.34003 0.34105 0.34158 0.34302 0.35187 0.35240 0.35268 0.35275 0.35277 0.35278 0.35285 0.35338 0.35430 0.35919 0.36789 0.37689 0.38848 0.38986 0.41176 0.42185 0.42333 0.42385 0.42920 0.43921 0.44303 0.44427 0.44527 0.46291 0.46390 0.46406 0.46509 0.46591 0.46897 0.47467 0.48911 RFO step: Lambda=-1.59310957D-08. 1 2 0.00075903 0.00000029 0.00000014 0.00000002 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 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 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 2.79946 2.80203 2.79087 2.74852 2.79177 1.93516 1.93573 2.76609 2.77703 1.94275 2.95074 2.94071 2.93239 2.08613 2.10669 2.10669 2.07847 2.13147 2.09587 2.84886 2.11309 2.67631 2.67178 2.88529 2.11614 2.10055 2.67692 2.68090 2.66639 2.06720 2.67090 2.07337 2.67494 2.07076 2.67189 2.07058 2.67281 2.07426 2.66918 2.07113 2.07116 2.67184 2.07148 2.67492 2.07200 2.07130 1.90357 1.95893 2.00579 2.01500 1.97223 2.01595 1.97973 2.00013 1.93725 1.86455 1.85509 1.88157 1.94783 1.97641 1.96296 1.84879 1.90239 1.94236 1.90326 1.90259 1.99285 1.89784 1.84350 1.89353 1.93057 1.90368 1.98708 1.97107 1.90381 1.86103 1.87858 1.85562 1.92095 1.89247 1.87096 1.90456 1.91369 1.96085 2.09419 2.09849 2.09022 1.95634 1.98334 1.86979 1.90292 1.90173 1.84469 2.10729 2.10089 2.07470 2.09426 2.08436 2.10450 2.09881 2.09149 2.09288 2.09833 2.08799 2.09687 2.09347 2.09368 2.09604 2.10684 2.08657 2.08977 2.10366 2.06434 2.11516 2.09127 2.09651 2.09540 2.09607 2.09219 2.09491 2.09928 2.08988 2.09402 2.08579 2.09787 2.09953 -1.05352 3.10425 1.05938 1.11322 -3.08786 -0.96705 0.91988 -1.19713 3.04494 -1.04959 -3.12430 1.00440 1.38638 -2.84992 -0.73476 -0.95746 1.08941 -3.07861 -3.08178 -0.95612 1.10306 -0.72232 1.40333 -2.82067 -2.88975 1.22617 -0.80452 1.04308 -1.12418 3.12831 2.91978 -1.29210 0.80738 0.88333 2.95464 -1.22907 -1.29754 0.77378 2.87325 -2.89002 -0.77063 1.31675 -0.80675 1.31265 -2.88316 1.35693 -2.80686 -0.71948 -3.03419 1.06352 -0.92170 1.13461 -1.05086 -3.03608 -0.99240 3.10531 1.12009 -1.30553 1.81023 0.78684 -2.38058 2.91305 -0.25437 3.11249 -0.04079 -0.00339 3.12651 -3.11351 0.02395 0.00231 3.13978 -2.50237 0.66631 -0.29096 2.87773 1.71441 -1.40009 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0.00004 -0.00006 -0.00003 0.00006 -0.00001 -0.00002 -0.00002 -0.00007 0.00008 0.00004 -0.00002 0.00006 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00007 0.00015 0.00008 0.00005 0.00008 0.00007 -0.00008 -0.00010 -0.00016 0.00078 0.00076 0.00082 0.00086 0.00085 0.00090 -0.00031 -0.00032 -0.00034 -0.00011 -0.00013 -0.00015 0.00021 0.00019 0.00022 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 -0.00005 -0.00005 -0.00002 -0.00008 0.00006 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00035 0.00032 0.00032 0.00038 0.00035 0.00034 0.00038 0.00035 0.00034 -0.00064 -0.00066 -0.00062 -0.00064 -0.00052 -0.00055 0.00000 0.00002 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00060 0.00059 0.00062 0.00061 0.00061 0.00060 0.00002 0.00004 0.00003 0.00005 -0.00002 -0.00009 -0.00003 -0.00010 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00008 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00005 2.79938 2.80216 2.79092 2.74841 2.79181 1.93516 1.93573 2.76606 2.77703 1.94274 2.95076 2.94072 2.93238 2.08613 2.10670 2.10668 2.07846 2.13148 2.09588 2.84886 2.11310 2.67631 2.67180 2.88528 2.11613 2.10056 2.67692 2.68091 2.66639 2.06720 2.67090 2.07337 2.67494 2.07076 2.67190 2.07058 2.67282 2.07426 2.66916 2.07113 2.07116 2.67183 2.07149 2.67493 2.07200 2.07130 1.90354 1.95890 2.00576 2.01498 1.97221 2.01600 1.97977 2.00019 1.93724 1.86454 1.85512 1.88157 1.94779 1.97645 1.96297 1.84882 1.90241 1.94233 1.90325 1.90256 1.99285 1.89784 1.84350 1.89351 1.93059 1.90369 1.98707 1.97111 1.90375 1.86100 1.87865 1.85562 1.92093 1.89245 1.87089 1.90464 1.91372 1.96083 2.09424 2.09844 2.09022 1.95638 1.98333 1.86975 1.90290 1.90173 1.84468 2.10730 2.10090 2.07468 2.09426 2.08434 2.10452 2.09882 2.09147 2.09289 2.09833 2.08801 2.09685 2.09347 2.09368 2.09604 2.10685 2.08657 2.08976 2.10367 2.06432 2.11517 2.09127 2.09651 2.09541 2.09607 2.09218 2.09492 2.09928 2.08990 2.09400 2.08578 2.09788 2.09952 -1.05351 3.10427 1.05940 1.11330 -3.08771 -0.96697 0.91993 -1.19704 3.04501 -1.04967 -3.12441 1.00424 1.38716 -2.84916 -0.73394 -0.95660 1.09026 -3.07771 -3.08208 -0.95644 1.10272 -0.72243 1.40321 -2.82082 -2.88954 1.22636 -0.80430 1.04311 -1.12417 3.12835 2.91973 -1.29211 0.80730 0.88330 2.95464 -1.22913 -1.29759 0.77375 2.87317 -2.88996 -0.77060 1.31681 -0.80672 1.31265 -2.88313 1.35694 -2.80687 -0.71947 -3.03384 1.06384 -0.92139 1.13499 -1.05051 -3.03574 -0.99202 3.10566 1.12043 -1.30617 1.80957 0.78622 -2.38122 2.91253 -0.25491 3.11249 -0.04077 -0.00338 3.12655 -3.11350 0.02396 0.00231 3.13976 -2.50177 0.66690 -0.29034 2.87833 1.71502 -1.39949 -3.10471 0.04020 0.01020 -3.12808 3.10696 -0.04207 -0.00805 3.12611 0.00148 -3.13767 -3.12831 0.01572 0.00067 -3.14072 -3.13679 0.00502 0.00150 3.14153 3.14064 -0.00252 -0.00257 3.14058 3.13882 -0.00122 -0.00555 -3.14066 3.13272 -0.00239 0.00126 -3.13791 -3.13268 0.01133 -0.00139 -3.13948 3.13371 -0.00438 0.00351 -3.14159 -3.14050 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.004296 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.380176e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 9 7 9 5 30 31 8 11 32 6 7 8 23 24 25 26 27 28 10 29 13 14 12 33 34 17 18 15 35 16 36 19 37 19 38 20 39 21 40 41 22 42 22 43 44 1.4814 1.4828 1.4769 1.4545 1.4773 1.024 1.0243 1.4638 1.4695 1.0281 1.5615 1.5562 1.5518 1.1039 1.1148 1.1148 1.0999 1.1279 1.1091 1.5076 1.1182 1.4162 1.4138 1.5268 1.1198 1.1116 1.4166 1.4187 1.411 1.0939 1.4134 1.0972 1.4155 1.0958 1.4139 1.0957 1.4144 1.0976 1.4125 1.096 1.096 1.4139 1.0962 1.4155 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 30 8 8 11 3 3 3 6 6 7 1 1 1 5 5 23 2 2 2 5 5 25 4 4 4 5 5 27 1 1 1 2 2 10 9 9 13 4 4 4 12 12 33 11 11 17 10 10 15 10 10 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 9 30 31 31 11 32 32 6 7 8 7 8 8 5 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 10 29 10 29 29 13 14 14 12 33 34 33 34 34 17 18 18 15 35 35 16 36 36 19 37 37 19 38 38 20 39 39 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 109.0664 112.2384 114.923 115.451 113.0006 115.5053 113.4304 114.5987 110.9965 106.8307 106.289 107.8061 111.6022 113.2398 112.4692 105.9278 108.999 111.2891 109.049 109.0103 114.1818 108.7385 105.625 108.4912 110.6135 109.0726 113.8512 112.9337 109.0804 106.6293 107.6349 106.3195 110.0622 108.4303 107.1982 109.1232 109.6462 112.3485 119.988 120.2347 119.7608 112.0898 113.6368 107.1309 109.0291 108.9611 105.6928 120.7387 120.3721 118.8713 119.9925 119.4251 120.579 120.253 119.8333 119.9132 120.2252 119.6328 120.1418 119.9472 119.9589 120.094 120.713 119.5518 119.7349 120.5308 118.2782 121.1895 119.8209 120.1213 120.0577 120.096 119.8735 120.0295 120.2798 119.7415 119.9786 119.5067 120.1989 120.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 9 9 9 7 7 7 30 30 30 31 31 31 11 11 11 32 32 32 8 8 8 32 32 32 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 2 2 29 29 9 9 14 14 9 9 13 13 4 4 33 33 34 34 11 11 18 18 11 11 17 17 10 10 35 35 10 10 36 36 13 13 37 37 14 14 38 38 12 12 39 39 12 12 40 40 17 17 42 42 18 18 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 23 24 2 10 29 5 25 26 1 10 29 6 7 8 6 7 8 5 27 28 5 27 28 12 33 34 12 33 34 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 4 27 28 4 27 28 4 27 28 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 18 17 18 17 18 20 39 20 39 21 40 21 40 19 37 19 37 19 38 19 38 16 41 16 41 15 41 15 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -60.3622 177.8607 60.6979 63.783 -176.9212 -55.4077 52.7052 -68.5903 174.4624 -60.1372 -179.0095 57.5477 79.434 -163.2884 -42.0987 -54.8587 62.4189 -176.3914 -176.5728 -54.7819 63.2005 -41.3858 80.4051 -161.6125 -165.5705 70.2544 -46.0957 59.7644 -64.4107 179.2392 167.2909 -74.0316 46.2594 50.6108 169.2883 -70.4207 -74.3433 44.3341 164.6252 -165.586 -44.1538 75.4443 -46.2231 75.2091 -165.1928 77.7465 -160.8214 -41.2232 -173.8465 60.935 -52.8097 65.0086 -60.2099 -173.9546 -56.8605 177.9211 64.1763 -74.8016 103.7186 45.0828 -136.3971 166.9057 -14.5742 178.3327 -2.3371 -0.1945 179.1358 -178.3909 1.3725 0.1325 179.896 -143.3753 38.177 -16.6708 164.8815 98.2285 -80.2192 -177.8881 2.3008 0.5826 -179.2286 178.0169 -2.4051 -0.4595 179.1185 0.0854 -179.7734 -179.2371 0.9041 0.039 -179.9487 -179.7242 0.2881 0.0864 179.9968 179.9445 -0.1451 -0.1484 179.9411 179.8392 -0.0713 -0.3174 -179.9464 179.4934 -0.1356 0.0717 -179.7881 -179.4938 0.6463 -0.0789 -179.878 179.5495 -0.2496 0.2006 -180.0005 -179.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383696 0.000000 3.705861 3.706045 0.000000 2.681323 2.659440 3.729611 0.000000 2.438726 2.438883 1.464233 2.457096 0.000000 1.429095 2.828730 2.448590 2.942801 1.537062 0.000000 2.828713 1.429206 2.448722 2.921826 1.537163 2.499982 0.000000 2.998238 2.998324 2.447832 1.451121 1.538513 2.520765 2.520728 0.000000 1.431302 1.431260 4.101495 3.101168 2.810500 2.358240 2.358288 3.543429 0.000000 2.380076 2.380109 5.555321 3.706500 4.187399 3.672075 3.672191 4.585974 1.508953 0.000000 3.991231 3.970067 4.847999 1.458689 3.765806 4.283412 4.262659 2.400356 4.454613 4.776702 0.000000 4.503857 4.461390 6.152657 2.455697 4.912134 5.191866 5.153233 3.746097 4.795639 4.632632 1.505573 0.000000 3.217223 2.752102 6.138872 3.492137 4.696605 4.486967 4.149890 4.675718 2.518413 1.396684 4.212716 3.724296 0.000000 3.217574 3.623786 6.564619 5.012206 5.289243 4.495532 4.808898 5.838330 2.518525 1.396568 6.054753 5.799611 2.416059 0.000000 4.438342 4.113695 7.527874 4.691356 6.080312 5.784661 5.527331 5.975061 3.801712 2.419040 5.147749 4.295748 1.394868 2.789841 0.000000 4.438595 4.741427 7.878989 5.910633 6.548961 5.791335 6.037928 6.922798 3.801861 2.419006 6.738793 6.181994 2.789765 1.395002 2.415983 0.000000 4.718209 5.248025 6.891802 3.279599 5.627371 5.552009 6.030129 4.559120 5.222633 4.856260 2.500128 1.387997 4.025687 5.791369 4.335494 6.010668 0.000000 5.307400 4.683515 6.866680 3.279898 5.615178 6.066950 5.501853 4.549696 5.243221 4.900573 2.500280 1.387928 3.731399 6.073795 4.088273 6.299237 2.416111 0.000000 4.936918 4.937122 8.298406 5.777280 6.883605 6.337540 6.337810 6.980723 4.302132 2.793179 6.350489 5.533906 2.415848 2.416153 1.394675 1.394994 5.362351 5.439667 0.000000 5.678658 6.109980 8.169811 4.508183 6.843653 6.689612 7.076985 5.865256 6.012478 5.317758 3.781967 2.403940 4.308861 6.057097 4.158581 5.950911 1.394897 2.789897 5.070970 0.000000 6.176815 5.632516 8.148591 4.508325 6.833583 7.122701 6.632610 5.857875 6.030319 5.358198 3.781974 2.403756 4.035227 6.327608 3.900109 6.242176 2.789653 1.394893 5.152599 2.415912 0.000000 6.339624 6.278694 8.728954 5.010684 7.372159 7.396116 7.341414 6.415922 6.379062 5.553424 4.281195 2.775621 4.313199 6.319495 3.937033 6.068791 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1.098313 4.279785 5.296047 2.647915 4.053663 5.427317 6.456956 6.667529 7.529413 4.646450 5.073160 7.620464 6.022427 6.357360 6.758771 2.510447 3.735799 4.330803 3.741302 0.000000 3.986732 3.421326 2.674763 2.094881 2.166891 3.472271 2.768184 1.098201 4.289548 5.310704 2.641865 4.039121 5.252631 6.628504 6.531197 7.681390 5.069940 4.616266 7.639427 6.348686 5.992586 6.738522 3.734097 4.325059 3.736005 2.516418 1.767920 0.000000 2.079512 2.066169 4.225941 4.085237 3.200203 2.628364 2.617399 4.274008 1.098698 2.139197 5.487441 5.891883 3.366211 2.639729 4.522385 4.011212 6.300906 6.309644 4.778191 7.065157 7.072908 7.421359 3.623292 2.433378 2.421031 3.609801 4.976830 4.978925 0.000000 3.988880 4.467073 1.019522 4.003973 2.049069 2.634821 3.343973 2.663909 4.680688 6.091120 4.975730 6.338792 6.675722 7.054461 8.038323 8.355569 6.948964 7.209850 8.788500 8.278186 8.498306 8.971747 2.544516 2.906476 3.608921 3.716527 2.473060 3.000518 4.853295 0.000000 3.918382 3.932488 1.019430 4.492561 2.050459 2.635077 2.656903 3.344845 4.176696 5.682878 5.722754 6.946595 6.450106 6.541987 7.831801 7.907743 7.640854 7.623103 8.473494 8.871284 8.855963 9.419110 3.090110 2.413278 2.438430 3.121731 3.626105 3.621899 4.030823 1.629531 0.000000 1.998948 2.796589 4.003376 1.019363 2.660483 2.563044 3.252793 2.034438 2.731414 3.218599 2.027085 2.651395 3.184048 4.391587 4.338488 5.288637 3.046738 3.652069 5.266528 4.235609 4.689816 4.928967 2.736505 3.606926 4.164646 3.799499 2.395345 2.942815 3.733234 4.173924 4.649683 0.000000 4.321851 4.768198 4.998965 2.111007 4.086737 4.450942 4.905637 2.656963 5.072469 5.468033 1.097981 2.134146 5.033124 6.659540 5.932134 7.362464 2.630232 3.337977 7.044418 3.996651 4.494009 4.755109 4.228488 5.546847 5.946670 5.024657 2.428612 2.997255 6.065927 4.900017 5.915288 2.396110 0.000000 4.787262 4.314042 4.973978 2.107599 4.072650 4.911710 4.427979 2.645350 5.081297 5.488803 1.097888 2.129970 4.857298 6.831784 5.794703 7.527133 3.336639 2.622280 7.078683 4.491406 3.989430 4.750066 5.038374 5.948659 5.523189 4.190610 2.987367 2.409273 6.066185 5.167828 5.897900 2.942774 1.755073 0.000000 3.341431 2.465900 5.724550 2.784166 4.295198 4.410479 3.757674 4.025745 2.745310 2.167912 3.372848 2.950610 1.082481 3.406993 2.134070 3.871678 3.577322 2.846058 3.385579 4.034317 3.402688 3.957949 5.062450 5.119489 4.522445 4.049501 4.839891 4.452698 3.720529 6.276342 6.168122 2.762223 4.309401 3.885395 0.000000 3.316457 3.995706 6.495577 5.537308 5.368944 4.400879 4.957615 6.149460 2.732279 2.162570 6.704487 6.621830 3.405771 1.086846 3.876625 2.147235 6.599579 7.003410 3.396239 6.963059 7.346870 7.327556 5.070557 4.237626 4.857026 5.893910 6.706760 6.987049 2.448563 6.954999 6.321242 4.875576 7.228773 7.492022 4.315821 0.000000 5.253497 4.754959 8.137638 5.007594 6.688268 6.549335 6.136909 6.373036 4.672554 3.403574 5.181255 4.103445 2.155618 3.875123 1.085348 3.398089 4.168269 3.622976 2.151116 3.749007 3.131500 3.204781 7.099989 7.175218 6.770382 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2.677978 4.981335 0.000000 4.071521 4.026133 1.024342 4.609953 2.128959 2.750293 2.721458 3.370378 4.274739 5.782228 5.843581 7.076440 6.603114 6.610089 7.994042 8.002950 8.307432 7.243293 8.613478 9.492899 8.573225 9.615145 3.249861 2.458306 2.381629 3.248637 3.575170 3.558952 3.986017 1.708126 0.000000 2.228328 2.809316 4.065777 1.028059 2.673057 2.720422 3.158468 2.096715 2.952883 3.531646 2.115232 2.766321 3.307152 4.855469 4.524200 5.757005 3.857551 3.122733 5.621327 4.918347 4.361469 5.129737 2.915393 3.785549 4.160583 3.537368 2.643445 2.976670 3.924423 4.364498 4.781248 0.000000 4.578357 5.202361 5.224358 2.175570 4.293313 4.619477 5.165856 2.894538 5.508198 6.032667 1.119812 2.167974 5.543532 7.327205 6.505732 8.082432 2.641396 3.453790 7.723280 4.049805 4.618856 4.861609 4.290269 5.724723 6.205443 5.200707 2.737935 3.327317 6.420770 5.052145 6.166578 2.569760 0.000000 5.083757 4.880360 4.890948 2.087447 4.101747 4.978461 4.648640 2.611299 5.637558 6.284339 1.111565 2.160946 5.769727 7.680191 6.822647 8.502168 3.126774 2.992270 8.128984 4.366758 4.269306 4.831570 4.959551 6.020444 5.714623 4.315115 2.906784 2.434041 6.521696 4.847164 5.883412 2.989656 1.778457 0.000000 3.117099 2.620974 5.841360 3.181453 4.386450 4.307446 3.904955 4.323054 2.730458 2.173623 3.946981 3.547087 1.093913 3.435751 2.181282 3.922771 4.516213 2.879866 3.445171 4.904006 3.450168 4.453371 4.890736 5.034383 4.723324 4.201174 5.132242 4.926835 3.803466 6.446671 6.314164 2.578354 4.657606 4.743818 0.000000 3.576815 3.937577 6.536311 6.201707 5.513562 4.590530 4.956285 6.524048 2.741443 2.178574 7.463181 7.606555 3.442023 1.097179 3.920569 2.179016 8.534132 7.175773 3.441660 9.031751 7.755897 8.676649 5.330523 4.342577 4.840925 5.851517 7.107810 7.323987 2.414034 7.294042 6.334948 5.391618 7.898067 8.252485 4.340661 0.000000 5.149096 4.904537 8.310406 5.513966 6.851226 6.539724 6.311469 6.771165 4.703302 3.439188 5.924345 5.021240 2.172706 3.919185 1.095799 3.442469 5.449673 4.221801 2.182256 5.203155 3.893221 4.450784 7.029692 7.157503 6.997379 6.596350 7.488220 7.380013 5.596856 8.910239 8.716822 4.848758 6.491581 6.778433 2.509369 5.016357 0.000000 5.446026 5.715552 8.814054 7.671230 7.624717 6.734445 7.008946 8.355316 4.710009 3.443218 8.681726 8.405174 3.924648 2.178289 3.442313 1.095705 9.074668 7.817952 2.180211 9.209416 7.969179 8.684519 7.350321 6.691621 7.072824 7.749976 8.965815 9.159665 4.760087 9.544481 8.731449 6.785424 9.112082 9.575437 5.018455 2.507708 4.349992 0.000000 6.221498 6.743538 7.538322 4.044359 6.470737 6.662789 7.073224 5.141639 7.004288 7.062569 2.761938 2.178366 6.160968 8.273774 6.679500 8.668969 1.097650 3.436942 7.951247 2.178389 3.917925 3.442924 6.371266 7.773001 8.162693 7.027862 5.121263 5.477480 8.049630 7.431217 8.461711 4.190752 2.388207 3.290930 5.288980 9.054983 6.292427 9.688881 0.000000 4.584744 3.486101 5.738411 2.605539 4.504297 5.177818 4.096034 3.786300 4.406182 4.487836 2.733077 2.164966 3.603863 5.841555 4.453589 6.402909 3.426235 1.095997 5.818974 3.919908 2.190813 3.452803 5.656267 6.081470 5.136212 3.753886 4.687984 3.858127 5.423592 6.208201 6.474388 2.882737 3.786580 3.037693 2.536119 6.631521 4.306418 7.492903 4.330849 0.000000 6.046616 6.083299 9.537249 7.407489 8.153917 7.500863 7.539550 8.457314 5.434758 3.927540 8.069369 7.372195 3.443361 3.441470 2.182209 2.180073 7.796801 6.656960 1.096009 7.586479 6.404897 6.904918 8.036459 7.812465 7.929987 8.049287 9.123167 9.186804 5.955359 10.212453 9.709415 6.580449 8.540845 8.981550 4.351618 4.347429 2.515780 2.512275 8.525223 6.593262 0.000000 7.729857 7.937927 9.562769 5.835648 8.343894 8.497072 8.598778 7.156969 8.212478 7.845534 4.736344 3.450388 6.628264 8.917513 6.659279 8.942035 2.178672 3.920257 7.896274 1.096183 3.439491 2.179888 8.378726 9.570345 9.687639 8.483195 7.369040 7.443759 9.323795 9.618016 10.438042 5.834741 4.731998 5.222303 5.868063 9.872701 5.911084 9.911630 2.504807 5.016014 8.182439 0.000000 6.494076 5.449650 8.229233 4.958036 6.940406 7.400999 6.382809 6.265777 6.151483 5.639834 4.730603 3.448639 4.350741 6.720996 4.414404 6.763496 3.916753 2.175746 5.735711 3.439155 1.096457 2.181033 7.861990 8.265644 7.325065 6.057534 7.088572 6.357302 7.183557 8.720247 8.913069 4.988637 5.584078 5.076740 3.587106 7.710967 3.713623 7.774198 5.014371 2.524055 6.133518 4.347853 0.000000 7.850260 7.432532 9.853721 6.187717 8.540492 8.807146 8.333272 7.601858 7.871684 7.253506 5.469315 3.942967 5.872615 8.244821 5.640979 8.082368 3.444722 3.446446 6.872262 2.181623 2.184108 1.096082 8.999819 9.784376 9.355738 8.109017 8.153815 7.795519 8.971282 10.155376 10.634389 6.150061 5.936947 5.903769 5.191283 9.290998 4.696357 9.032717 4.348782 4.362297 7.031280 2.513794 2.516287 0.000000 0.2915866 0.2365538 0.1435136 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13767 LenP2D= 43240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.376382128703 -957.480759531918 -0.104377403215 -957.708908611635 -0.228149079718 -957.721408226106 -0.012499614471 -957.729161435200 -0.007753209094 -957.730150713137 -0.000989277937 -957.730175882641 -0.000025169504 -957.730184573569 -0.000008690929 -957.729989703547 0.000194870022 -957.729995427072 -0.000005723525 -957.729993858867 0.000001568205 -957.729995832456 -0.000001973589 -957.729995841411 -0.000000008954 -957.729995842133 -0.000000000723 -957.729995842281 -0.000000000148 -957.729995842348 -0.000000000067 -957.729995842 16 9.544832678993e+02 -5.963409567340e+03 2.185729450283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 8.94593161e-01 -5.58342275e-03 7.43899546e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018410642 0.006832926 0.024129519 -0.012255219 0.010319773 -0.013476112 0.006187803 -0.003008951 -0.001861438 -0.013206622 -0.011814542 -0.003839003 0.002452685 -0.006901203 -0.000456961 0.008748747 -0.003294157 0.001519654 0.007458935 -0.008805736 -0.003668777 0.005446707 0.006520231 -0.006747972 -0.020509593 0.018581417 -0.012339409 0.010443714 -0.006459520 -0.001774023 -0.006529182 -0.007379265 -0.003217800 0.026311771 -0.011222657 0.001021804 -0.005319000 -0.009181643 -0.006493099 0.006930378 0.005118331 0.003997254 -0.006561182 -0.002171674 -0.003328264 -0.000750616 0.009996337 0.004984622 -0.005760224 0.002504543 0.011555792 -0.006380402 0.001397732 -0.013215164 -0.011432719 0.006040201 0.000497448 -0.006061523 0.003650618 0.011156694 -0.005352110 0.001830944 -0.011729937 -0.012475002 0.004566811 0.000499213 -0.001751289 -0.004288624 0.004749343 0.011957923 0.005313462 -0.003365622 0.013155955 0.005831651 0.001852931 -0.001876587 -0.003839768 -0.001211125 0.009700873 -0.010186224 0.012585703 0.002306189 -0.002053130 -0.004417143 0.014045175 0.006259734 0.002986522 0.001529486 -0.012586359 0.006234175 0.009602167 0.007237430 -0.006558608 -0.003138430 0.013236176 0.001264934 0.000240519 -0.011047381 0.011897633 0.003892332 -0.002248532 -0.005857619 0.006137857 -0.006738178 -0.000818985 0.006468974 0.002350373 0.002221661 -0.004761325 -0.004488704 -0.002024876 -0.000425505 0.006312883 0.002443773 0.004700011 -0.002021838 0.005230218 0.005230068 -0.001969569 -0.004139134 -0.006238413 0.003527371 0.000016114 -0.003472828 0.001703989 0.005721096 -0.003602781 0.000505880 -0.006026658 -0.006677074 0.002068841 0.000001624 0.026311771 0.007885592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.761394643262 -957.761408235424 -0.000013592161 -957.761407885050 0.000000350373 -957.761408362601 -0.000000477551 -957.761408369211 -0.000000006610 -957.761408371286 -0.000000002075 -957.761408371351 -0.000000000065 -957.761408371368 -0.000000000016 -957.761408371 8 9.529023145143e+02 -5.807061081958e+03 2.108462550923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. (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 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 -18.772788 -18.767640 -13.989920 -13.968807 -9.998033 -9.951943 -9.948853 -9.944989 -9.923063 -9.919086 -9.910125 -9.904848 -9.904494 -9.903374 -9.903065 -9.900005 -9.898722 -9.897544 -9.896923 -9.896893 -9.896427 -9.890085 -0.973011 -0.908339 -0.834313 -0.810770 -0.773787 -0.764475 -0.710592 -0.687641 -0.670939 -0.667248 -0.663472 -0.626993 -0.618447 -0.595900 -0.573483 -0.544949 -0.535410 -0.528146 -0.517735 -0.504116 -0.472764 -0.462331 -0.451260 -0.448970 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13247 0.85925 0.95011 0.92071 1.10932 1.17607 1.10567 0.32240 0.36170 0.30401 1.13241 0.85929 0.94693 0.92104 1.13815 1.10480 1.16426 0.34344 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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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.241698 -0.226875 -0.625747 -0.323107 0.244203 -0.400137 -0.365315 -0.399952 -0.157118 0.498002 -0.481935 0.431190 -0.324522 -0.458355 -0.238243 -0.226946 -0.443042 -0.385590 -0.236447 -0.222681 -0.230998 -0.247810 0.232585 0.182912 0.177430 0.248539 0.155177 0.235665 0.201212 0.275979 0.263671 0.310376 0.194265 0.217972 0.272307 0.226071 0.231137 0.225341 0.230591 0.279772 0.226989 0.222569 0.226976 0.225585 0.00000 1.18887999e+00 -1.42866647e-02 5.46534175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0218 -0.0363 1.3892 3.3260 -104.6978 -123.6533 -134.8790 -1.7221 3.9302 -6.2771 16.3789 -2.5766 -13.8023 -1.7221 3.9302 -6.2771 27.5604 63.0140 -1.7413 4.8895 18.8494 17.2483 -11.4325 -24.0492 25.4082 -3.0220 -4259.6475 -4459.9440 -622.7748 -224.8475 112.1626 -355.0670 118.7637 33.4138 121.8923 -1571.5156 -928.1686 -944.1312 -67.2887 -18.3657 -69.0518 0 -957.7614084 7.787E-9 7.815E-6 12.1773086,-1.9156471,-10.2616615,-1.2803152,2.922037,-4.6668991 C01 [X(C18H22N2O2)] 1.18888 -0.0142867 0.5465342 @ 0.000032388 -0.000023026 0.000005472 -0.000018461 0.000001776 -0.000002760 0.000012184 0.000002622 -0.000012598 0.000003645 0.000003790 0.000000086 -0.000019713 -0.000019210 -0.000008751 -0.000030739 0.000027783 0.000002267 0.000016163 -0.000006457 -0.000007139 0.000018236 0.000009739 0.000003374 -0.000002165 0.000013956 -0.000012304 0.000000704 -0.000011062 -0.000002383 -0.000013981 -0.000005525 0.000003125 0.000009414 -0.000002021 -0.000000848 -0.000003571 0.000006318 -0.000001702 -0.000000808 0.000005239 0.000000126 0.000005586 -0.000004001 0.000002699 0.000003120 0.000000973 -0.000001446 0.000001383 0.000001705 0.000004524 -0.000017351 0.000001596 -0.000001622 0.000000764 0.000000399 0.000000807 -0.000000983 0.000004736 0.000003021 0.000007742 -0.000003048 0.000005279 -0.000004451 -0.000001222 0.000013583 0.000004668 -0.000000820 -0.000003572 0.000004324 -0.000001501 -0.000005317 -0.000003745 -0.000001946 -0.000001046 -0.000004248 0.000001739 -0.000002294 0.000000819 0.000001897 -0.000002478 -0.000007514 -0.000004728 -0.000000165 -0.000000204 -0.000002814 -0.000004887 -0.000003078 -0.000003717 -0.000008908 0.000000205 -0.000000325 0.000000846 0.000002785 -0.000001008 0.000000575 0.000002800 0.000003537 -0.000002601 0.000000986 0.000000849 0.000001800 0.000001480 0.000006120 0.000004835 0.000001531 -0.000001970 -0.000003809 -0.000001377 0.000003203 0.000002853 0.000001296 -0.000000800 -0.000000527 0.000001570 0.000002453 0.000005166 0.000000693 -0.000006688 0.000003955 0.000000414 -0.000000548 0.000001599 0.000002347 0.000000858 0.000008205 -0.000004805 0.000000696 0.000006498 -0.000000055 0.000000452 0.000006463 276.2047999999998 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000052838 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29354.inp" -scrdir="/scratch/" chk=000052838-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 000052838 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000460 0.000073 0.109180 0.026147 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.535096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.9348471419 264 616 264 80 80 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 44 44 44 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 0 276.2047999999998 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407005 0.000000 3.810468 3.769260 0.000000 3.013877 3.062517 3.757846 0.000000 2.529995 2.546685 1.477342 2.527338 0.000000 1.481412 2.866379 2.504759 3.106120 1.561463 0.000000 2.876323 1.476864 2.436282 3.057547 1.556155 2.519102 0.000000 3.189640 3.274846 2.424146 1.463752 1.551755 2.574922 2.595228 0.000000 1.482772 1.454456 4.174619 3.593068 2.934743 2.414185 2.433612 3.833405 0.000000 2.425849 2.413460 5.649875 4.323374 4.332653 3.738311 3.752006 4.959444 1.507551 0.000000 4.305935 4.432069 4.903825 1.469541 3.866723 4.431321 4.453764 2.480842 4.967926 5.483745 0.000000 4.932080 4.841570 6.193856 2.485620 5.003289 5.440792 5.252698 3.810154 5.371766 5.485351 1.526828 0.000000 3.127889 2.873841 6.277396 4.056703 4.845805 4.487249 4.291736 5.056746 2.532340 1.416244 4.929649 4.572786 0.000000 3.393045 3.616605 6.648846 5.693986 5.453175 4.641215 4.859423 6.245561 2.533422 1.413847 6.849882 6.814850 2.447972 0.000000 4.387602 4.232416 7.685432 5.283275 6.250997 5.811521 5.677663 6.394304 3.828113 2.448369 5.945931 5.300180 1.410994 2.823395 0.000000 4.584290 4.771179 7.994849 6.626956 6.736027 5.934819 6.121098 7.373509 3.832713 2.451568 7.616668 7.325070 2.828946 1.413382 2.448139 0.000000 5.933160 6.143057 7.409574 3.722544 6.241095 6.510722 6.610437 4.993550 6.506879 6.455454 2.559071 1.416567 5.434699 7.689331 5.905239 8.030834 0.000000 5.034226 4.364056 6.449900 2.924691 5.188865 5.711392 5.007337 4.270536 5.072156 4.997710 2.556213 1.418671 3.937080 6.311976 4.573242 6.729154 2.441307 0.000000 4.989914 5.020128 8.448785 6.455644 7.075982 6.431209 6.465834 7.438415 4.338785 2.831531 7.227581 6.669470 2.450606 2.447850 1.415519 1.413905 7.235986 5.984969 0.000000 6.861923 6.902801 8.629041 4.884277 7.391109 7.621937 7.563726 6.240040 7.261255 6.947468 3.861714 2.460440 5.737074 8.085564 5.892469 8.198142 1.414389 2.824096 7.201902 0.000000 6.096736 5.375802 7.816765 4.303276 6.522872 6.947348 6.207038 5.674482 6.004209 5.613415 3.856998 2.458371 4.339174 6.783887 4.551388 6.922989 2.820306 1.412467 5.938824 2.444203 0.000000 6.937847 6.578703 8.811787 5.122564 7.516685 7.817256 7.395057 6.529818 7.045291 6.574760 4.373284 2.846885 5.252570 7.672356 5.259250 7.678211 2.450533 2.452541 6.583237 1.413876 1.415504 0.000000 2.076253 3.855928 2.896192 3.291616 2.215519 1.103931 3.491784 2.726823 3.348329 4.497777 4.375138 5.494642 5.118701 5.360818 6.370357 6.570057 6.400290 6.022201 7.007614 7.594914 7.275387 7.984388 0.000000 2.124307 3.272221 2.651102 4.167730 2.194821 1.114810 2.832814 3.515234 2.655565 4.020801 5.525624 6.518672 5.033785 4.653915 6.316675 6.021938 7.607805 6.695316 6.738771 8.688118 7.897068 8.821002 1.806439 0.000000 3.379019 2.117017 2.536909 4.135658 2.182854 2.867792 1.114812 3.515546 2.753132 4.113924 5.544498 6.362264 4.915256 4.972383 6.254643 6.302611 7.713197 6.077972 6.852341 8.653159 7.228973 8.445569 3.897402 2.732952 0.000000 3.815209 2.065401 2.819563 3.149793 2.199207 3.477044 1.099879 2.723271 3.342465 4.476752 4.351348 5.097112 4.763594 5.654682 6.101237 6.822419 6.503684 4.744639 7.014280 7.420220 5.934662 7.181769 4.338257 3.875761 1.803849 0.000000 3.596386 4.244513 2.632291 2.168286 2.163779 2.777820 3.534725 1.127925 4.547680 5.676497 2.771394 4.246407 5.817588 6.889724 7.115136 8.018692 5.213311 4.992152 8.117796 6.560168 6.382840 7.063609 2.477051 3.695078 4.315551 3.766953 0.000000 4.180926 3.737206 2.572124 2.105714 2.163516 3.513021 2.846751 1.109090 4.591128 5.722192 2.766094 4.061782 5.746920 7.038794 7.074179 8.161369 5.287552 4.422680 8.178199 6.505007 5.820623 6.733716 3.738838 4.319188 3.720343 2.551405 1.790341 0.000000 2.104631 2.111733 4.159090 4.493786 3.222907 2.584743 2.672402 4.442413 1.118198 2.192041 5.922259 6.441062 3.466739 2.666580 4.634314 4.074322 7.592633 6.149869 4.879096 8.375773 7.089041 8.155919 3.577102 2.328849 2.519198 3.678601 5.081564 5.151291 0.000000 4.314359 4.619070 1.024042 3.990516 2.122791 2.929830 3.361209 2.554042 4.937345 6.378398 4.922954 6.340018 6.937872 7.393299 8.332898 8.718899 7.447638 6.800469 9.134669 8.748018 8.200795 9.083786 2.937067 3.170074 3.556118 3.668194 2.326496 2.677978 4.981335 0.000000 4.071520 4.026133 1.024342 4.609953 2.128959 2.750292 2.721458 3.370378 4.274739 5.782228 5.843582 7.076440 6.603114 6.610089 7.994042 8.002950 8.307432 7.243293 8.613478 9.492899 8.573226 9.615146 3.249861 2.458306 2.381630 3.248638 3.575170 3.558952 3.986017 1.708125 0.000000 2.228328 2.809316 4.065777 1.028058 2.673057 2.720422 3.158467 2.096714 2.952883 3.531646 2.115233 2.766322 3.307153 4.855469 4.524200 5.757005 3.857551 3.122732 5.621327 4.918347 4.361469 5.129737 2.915393 3.785549 4.160583 3.537368 2.643445 2.976670 3.924424 4.364498 4.781248 0.000000 4.578358 5.202361 5.224358 2.175570 4.293313 4.619478 5.165856 2.894538 5.508198 6.032667 1.119811 2.167973 5.543532 7.327205 6.505733 8.082432 2.641395 3.453789 7.723280 4.049804 4.618855 4.861608 4.290270 5.724724 6.205443 5.200707 2.737935 3.327317 6.420771 5.052146 6.166578 2.569761 0.000000 5.083757 4.880360 4.890949 2.087448 4.101748 4.978461 4.648640 2.611300 5.637558 6.284338 1.111564 2.160946 5.769727 7.680191 6.822647 8.502168 3.126773 2.992270 8.128984 4.366757 4.269306 4.831569 4.959552 6.020445 5.714623 4.315115 2.906784 2.434041 6.521696 4.847164 5.883412 2.989656 1.778457 0.000000 3.117099 2.620974 5.841359 3.181452 4.386449 4.307446 3.904954 4.323054 2.730457 2.173623 3.946981 3.547087 1.093914 3.435752 2.181283 3.922771 4.516213 2.879865 3.445171 4.904006 3.450168 4.453371 4.890736 5.034383 4.723324 4.201174 5.132242 4.926835 3.803467 6.446670 6.314164 2.578353 4.657606 4.743817 0.000000 3.576815 3.937576 6.536310 6.201707 5.513561 4.590530 4.956284 6.524047 2.741443 2.178574 7.463181 7.606555 3.442023 1.097179 3.920570 2.179017 8.534132 7.175772 3.441660 9.031750 7.755898 8.676649 5.330523 4.342576 4.840924 5.851517 7.107810 7.323986 2.414033 7.294042 6.334948 5.391618 7.898067 8.252485 4.340661 0.000000 5.149096 4.904537 8.310406 5.513965 6.851225 6.539724 6.311468 6.771165 4.703302 3.439188 5.924346 5.021240 2.172706 3.919185 1.095799 3.442469 5.449673 4.221800 2.182256 5.203155 3.893221 4.450784 7.029692 7.157503 6.997379 6.596350 7.488220 7.380014 5.596857 8.910239 8.716822 4.848758 6.491581 6.778433 2.509370 5.016357 0.000000 5.446026 5.715552 8.814053 7.671229 7.624717 6.734445 7.008946 8.355316 4.710009 3.443218 8.681726 8.405174 3.924648 2.178289 3.442312 1.095705 9.074668 7.817951 2.180211 9.209415 7.969179 8.684518 7.350322 6.691620 7.072824 7.749977 8.965815 9.159665 4.760088 9.544480 8.731449 6.785424 9.112082 9.575436 5.018455 2.507708 4.349992 0.000000 6.221498 6.743538 7.538322 4.044359 6.470737 6.662789 7.073224 5.141639 7.004287 7.062569 2.761938 2.178367 6.160968 8.273774 6.679500 8.668969 1.097651 3.436942 7.951247 2.178390 3.917925 3.442924 6.371266 7.773001 8.162693 7.027862 5.121262 5.477479 8.049631 7.431217 8.461710 4.190752 2.388206 3.290930 5.288980 9.054983 6.292428 9.688881 0.000000 4.584744 3.486101 5.738411 2.605539 4.504297 5.177817 4.096034 3.786300 4.406182 4.487835 2.733078 2.164967 3.603863 5.841555 4.453589 6.402908 3.426235 1.095997 5.818973 3.919908 2.190814 3.452804 5.656267 6.081470 5.136212 3.753886 4.687984 3.858127 5.423592 6.208201 6.474388 2.882737 3.786580 3.037694 2.536118 6.631520 4.306417 7.492903 4.330850 0.000000 6.046616 6.083298 9.537249 7.407488 8.153917 7.500862 7.539549 8.457313 5.434758 3.927540 8.069369 7.372195 3.443360 3.441470 2.182209 2.180073 7.796800 6.656959 1.096009 7.586478 6.404897 6.904918 8.036459 7.812465 7.929987 8.049287 9.123167 9.186803 5.955359 10.212453 9.709414 6.580449 8.540844 8.981550 4.351618 4.347429 2.515780 2.512274 8.525222 6.593261 0.000000 7.729857 7.937928 9.562769 5.835648 8.343894 8.497072 8.598778 7.156969 8.212478 7.845533 4.736343 3.450388 6.628264 8.917514 6.659279 8.942035 2.178672 3.920257 7.896274 1.096183 3.439490 2.179888 8.378726 9.570345 9.687639 8.483195 7.369039 7.443759 9.323796 9.618015 10.438042 5.834741 4.731998 5.222302 5.868063 9.872701 5.911084 9.911630 2.504807 5.016014 8.182439 0.000000 6.494077 5.449651 8.229233 4.958036 6.940406 7.400999 6.382809 6.265778 6.151483 5.639834 4.730603 3.448639 4.350741 6.720997 4.414404 6.763496 3.916752 2.175747 5.735711 3.439155 1.096458 2.181034 7.861991 8.265644 7.325066 6.057534 7.088572 6.357302 7.183558 8.720246 8.913070 4.988638 5.584077 5.076739 3.587106 7.710967 3.713624 7.774198 5.014371 2.524055 6.133518 4.347853 0.000000 7.850260 7.432532 9.853721 6.187716 8.540492 8.807146 8.333271 7.601858 7.871684 7.253506 5.469315 3.942967 5.872615 8.244820 5.640979 8.082367 3.444722 3.446446 6.872262 2.181623 2.184107 1.096082 8.999819 9.784376 9.355738 8.109016 8.153814 7.795519 8.971282 10.155375 10.634389 6.150061 5.936946 5.903769 5.191283 9.290998 4.696357 9.032717 4.348782 4.362297 7.031280 2.513794 2.516286 0.000000 C18H22N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,19,20,21,15,16,17,18,13,14,11,8,6,7,12,10,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:44OONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s2s5;s4s5;s1s2;s9;s4;s11;s10;s10;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s3;s3;s4;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2915867 0.2365538 0.1435136 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= 15576 NPrTT= 79134 LenC2= 13767 LenP2D= 43240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.441622735285 -957.558839607628 -0.117216872343 -957.745110587796 -0.186270980168 -957.752837480219 -0.007726892423 -957.760497329288 -0.007659849069 -957.761363748765 -0.000866419477 -957.761391061436 -0.000027312671 -957.761398086236 -0.000007024800 -957.761327609201 0.000070477035 -957.761328023293 -0.000000414092 -957.761327941219 0.000000082075 -957.761328225525 -0.000000284306 -957.761328233428 -0.000000007903 -957.761328233535 -0.000000000107 -957.761328233650 -0.000000000115 -957.761328233652 -0.000000000002 -957.761328234 16 9.529028773948e+02 -5.807061852023e+03 2.108462799252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135270. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.46D+02 7.72D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.77D+01 1.77D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.44D-01 5.66D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.19D-05 5.95D-04. 81 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.63D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.48D-12 8.25D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 7.08D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.024 26.258 243.513 -7.169 9.807 144.338 399.398 53.716 410.884 -17.168 25.972 272.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4804.900S 2017-05-18T06:45:31.000+02:00 -18.77280 -18.76763 -13.98993 -13.96885 -9.99803 -9.95194 -9.94885 -9.94498 -9.92307 -9.91909 -9.91011 -9.90483 -9.90448 -9.90336 -9.90305 -9.89999 -9.89871 -9.89753 -9.89691 -9.89687 -9.89641 -9.89006 -0.97301 -0.90834 -0.83432 -0.81078 -0.77377 -0.76445 -0.71059 -0.68764 -0.67094 -0.66725 -0.66347 -0.62700 -0.61844 -0.59590 -0.57349 -0.54495 -0.53540 -0.52814 -0.51773 -0.50411 -0.47276 -0.46233 -0.45123 -0.44896 -0.43702 -0.42930 -0.42128 -0.41804 -0.40607 -0.40046 -0.39299 -0.38646 -0.37969 -0.37213 -0.36759 -0.36414 -0.36145 -0.35872 -0.35033 -0.33845 -0.32838 -0.31851 -0.31744 -0.30982 -0.30594 -0.29580 -0.28949 -0.28829 -0.28577 -0.27363 -0.22940 -0.22226 -0.22166 -0.22003 -0.21679 -0.21082 -0.18718 -0.15767 -0.04066 -0.03226 -0.02978 -0.02873 0.03212 0.05973 0.07110 0.08530 0.09547 0.09918 0.10304 0.10340 0.10819 0.11005 0.11712 0.12007 0.12495 0.12893 0.13248 0.13731 0.14023 0.14044 0.14655 0.15295 0.15548 0.16093 0.16704 0.17190 0.17362 0.17881 0.18477 0.18945 0.19559 0.20434 0.20640 0.21301 0.21829 0.22571 0.22992 0.23151 0.24036 0.24763 0.24913 0.26362 0.27402 0.27931 0.28221 0.28619 0.28921 0.29623 0.30210 0.30744 0.31348 0.31452 0.31887 0.33651 0.33912 0.35039 0.35144 0.35588 0.36065 0.36274 0.37093 0.37138 0.37470 0.38268 0.38719 0.38853 0.39225 0.39366 0.40486 0.40929 0.41203 0.41929 0.42026 0.42420 0.43320 0.43649 0.43804 0.44391 0.45142 0.45447 0.46621 0.47455 0.48067 0.49260 0.49701 0.50466 0.51271 0.52420 0.53210 0.54283 0.55870 0.55960 0.57177 0.59660 0.60989 0.61774 0.62187 0.62867 0.64155 0.64852 0.66438 0.66974 0.68982 0.69395 0.72470 0.73179 0.74226 0.76000 0.78859 0.80339 0.82467 0.83140 0.86166 0.89727 0.90847 0.91010 0.91507 0.91765 0.92523 0.93500 0.94565 0.95100 0.96187 0.96513 0.97208 0.98722 0.99249 1.00839 1.02747 1.02945 1.04512 1.05148 1.07554 1.08294 1.09698 1.11002 1.12106 1.13098 1.15204 1.15788 1.16611 1.16994 1.19483 1.21239 1.23055 1.25099 1.26615 1.28352 1.29679 1.32127 1.34305 1.37208 1.40432 1.43171 1.49039 1.51070 1.52504 1.60249 1.72720 1.85493 22.32542 22.32888 22.49181 22.52326 22.54402 22.56644 22.56801 22.58190 22.60064 22.62071 22.64756 22.66075 22.66808 22.67511 22.69715 22.69991 22.78905 22.79557 31.49854 31.54386 41.52576 41.57268 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.241751 -0.226895 -0.625675 -0.323042 0.244333 -0.399939 -0.365525 -0.400343 -0.157144 0.498151 -0.481952 0.431377 -0.324571 -0.458416 -0.238188 -0.226957 -0.443111 -0.385683 -0.236495 -0.222681 -0.231001 -0.247818 0.232544 0.182893 0.177444 0.248601 0.155220 0.235717 0.201215 0.275986 0.263687 0.310429 0.194267 0.217971 0.272347 0.226049 0.231095 0.225331 0.230613 0.279821 0.226997 0.222570 0.226949 0.225581 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 N N C C C C C C C C C C C C C C C C C C -0.241751 -0.226895 -0.086003 -0.012614 0.244333 0.015497 0.060519 -0.009406 0.044071 0.498151 -0.069714 0.431377 -0.052224 -0.232367 -0.007093 -0.001625 -0.212499 -0.105862 -0.009497 -0.000111 -0.004052 -0.022237 0.00000 -9.43089789e-01 -7.19382795e-01 -5.52909334e-01 2.32024144e+02 2.62578143e+01 2.43513028e+02 -7.16852949e+00 9.80739879e+00 1.44338236e+02 -16.9006 -5.5440 -0.0005 -0.0003 0.0006 5.0477 19.1166 21.2517 26.9252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2057 20.1190 26.4065 51.9150 52.8585 79.5386 95.0502 129.0432 155.3167 187.7592 209.5396 220.1152 234.5220 258.8421 259.7128 270.4121 313.2306 328.1365 351.4427 402.9395 405.5808 408.1859 428.3748 449.0137 449.4697 493.9959 528.3878 540.8140 544.8437 584.9047 609.3352 614.9953 615.3422 657.4532 688.1496 704.5150 708.6337 747.8519 758.6986 782.5455 817.6007 847.5319 856.4813 862.8076 863.6428 912.5724 915.6385 921.6292 933.2933 937.3400 949.4776 961.7509 976.3325 979.9612 984.5809 989.7524 991.3270 999.1325 1003.5617 1017.0295 1025.3305 1029.1981 1052.6666 1073.6573 1081.8314 1087.3385 1139.1353 1156.8351 1168.9002 1171.6184 1174.9091 1180.8078 1186.0526 1197.3355 1202.5461 1212.9159 1214.0512 1234.8135 1276.5222 1302.1940 1304.1343 1314.9678 1329.1220 1338.6551 1345.2928 1354.1564 1363.9080 1382.1264 1390.3810 1394.8842 1438.3904 1441.9277 1442.6209 1452.7151 1472.5896 1474.0494 1483.2546 1487.8256 1494.8861 1592.8151 1597.7826 1613.5305 1618.9888 1630.9356 2766.0659 2848.3988 2882.7303 2918.9525 2929.8447 2956.5750 2985.4801 3061.9888 3106.7807 3111.1545 3117.4190 3119.9658 3128.0869 3133.8141 3142.4800 3145.6576 3158.7223 3159.2063 3173.0378 3453.4905 3461.4314 3592.3573 4.2094 5.1949 3.7358 4.8699 4.1460 4.0717 3.9503 4.6637 2.7281 3.6138 4.1009 3.2206 4.5362 2.2388 1.5357 3.4716 2.6002 3.9087 3.1492 2.7755 2.2301 2.7242 3.0239 5.1609 2.6531 3.3681 2.3095 4.8246 1.9233 6.0986 4.6423 6.3738 6.3469 4.5164 1.4228 1.7623 2.0131 1.5781 1.9274 3.7379 3.6653 3.3539 1.2877 1.8588 1.8046 4.7255 1.3608 1.5921 2.9776 2.0991 2.0300 2.1220 2.0595 1.4022 1.3939 5.8205 5.2470 1.3390 1.3949 3.2825 2.1306 2.1832 2.1834 2.0119 1.8056 1.7149 2.1518 2.6950 1.0649 1.0636 2.8117 1.1177 1.1145 1.2076 1.1732 2.6067 1.8346 1.4156 1.4447 1.3793 1.1463 1.4798 1.2363 1.2559 1.8506 1.4420 1.9218 3.2034 3.9477 1.9635 2.1152 2.0972 1.0829 1.1168 1.1894 1.3344 1.7111 2.4534 1.0879 6.1348 6.1755 6.0498 6.1668 1.0989 1.0718 1.0712 1.0833 1.0678 1.0692 1.0853 1.0845 1.0965 1.0938 1.0864 1.0866 1.0866 1.0878 1.0918 1.0930 1.0952 1.0980 1.1013 1.0973 1.0764 1.0444 1.0986 0.0008 0.0012 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