Gaussian 09 GINC-KIMIK2035 CBGUSER 000267591 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.19009999999986 0 1 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20981.inp" -scrdir="/scratch/" chk=000267591.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 10 11 6 11 27 7 10 28 16 17 36 8 10 22 9 11 23 13 14 24 12 25 26 15 16 29 30 31 32 33 34 17 18 35 19 20 37 21 38 21 39 40 1.2211 1.2208 1.4744 1.3896 1.0216 1.4751 1.3892 1.0243 1.4095 1.4042 1.0006 1.5603 1.5351 1.1316 1.5475 1.5351 1.1308 1.5305 1.5279 1.1247 1.4821 1.1148 1.1163 1.4441 1.3888 1.0953 1.0979 1.0961 1.0971 1.0967 1.1018 1.4354 1.4086 1.076 1.411 1.3831 1.0888 1.3825 1.0844 1.4214 1.0886 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 11 7 7 10 16 16 17 3 3 3 8 8 10 4 4 4 9 9 11 6 6 6 13 13 14 7 7 7 12 12 25 1 1 4 2 2 3 9 9 15 8 8 8 29 29 30 8 8 8 32 32 33 12 12 17 5 5 12 5 5 15 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 10 28 28 17 36 36 8 10 22 10 22 22 9 11 23 11 23 23 13 14 24 14 24 24 12 25 26 25 26 26 4 6 6 3 7 7 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 17 18 18 12 35 35 15 19 19 20 37 37 21 38 38 21 39 39 20 40 40 124.6254 115.8766 118.0882 124.2569 115.5383 118.3391 108.4503 125.5057 126.0399 113.3103 113.0821 107.1042 109.1948 108.0416 105.6842 111.3583 112.8999 107.6272 108.9362 108.8705 106.9793 110.195 112.4098 106.3193 110.927 108.1919 108.5928 111.0391 109.0827 109.8651 109.9808 110.9892 105.7337 119.5706 121.2148 119.1426 119.4487 121.4471 119.0616 125.5962 126.82 107.5807 112.3995 110.758 111.9337 106.7181 107.8544 106.8754 111.9931 110.9462 112.0928 106.9676 107.285 107.2757 106.9577 133.9192 119.123 109.3485 121.4822 129.1689 107.6626 130.3509 121.9863 118.6953 119.8663 121.4382 117.0942 121.003 121.9028 121.4404 120.0992 118.4603 121.6606 119.901 118.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 6 6 27 27 10 10 10 28 28 28 7 7 28 28 17 17 36 36 16 16 36 36 3 3 3 10 10 10 22 22 22 3 3 8 8 22 22 4 4 4 11 11 11 23 23 23 4 4 9 9 23 23 6 6 6 14 14 14 24 24 24 6 6 6 13 13 13 24 24 24 7 7 25 25 26 26 9 9 16 16 9 9 15 15 12 12 18 18 12 12 17 17 5 5 15 15 15 15 37 37 17 17 38 38 18 18 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 10 10 10 10 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 10 22 8 10 22 2 7 2 7 9 11 23 9 11 23 1 6 1 6 12 35 12 35 15 19 15 19 13 14 24 13 14 24 13 14 24 1 4 1 4 1 4 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 16 15 16 15 16 17 18 17 18 5 35 5 35 5 19 5 19 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -101.7204 23.2243 139.2388 64.4179 -170.6374 -54.6229 171.0898 -11.248 5.2323 -177.1054 -96.9389 25.9796 143.8095 67.1974 -169.884 -52.0541 168.9007 -14.1477 5.1744 -177.874 -0.011 179.796 -179.3146 0.4925 0.0596 179.8833 179.3585 -0.8179 -73.8184 50.4691 169.161 159.1662 -76.5464 42.1456 44.6817 168.9691 -72.339 166.4945 -10.4053 -66.3606 116.7395 49.6396 -127.2602 -66.7927 171.8437 56.371 168.0454 46.6819 -68.7908 51.7156 -69.648 174.8793 164.5888 -13.025 -71.1544 111.2318 46.3797 -131.2341 64.4146 -176.3133 -57.1504 -60.7233 58.5488 177.7117 -179.7347 -60.4627 58.7002 -71.6422 168.9115 49.0068 52.2394 -67.2069 172.8884 171.0093 51.563 -68.3416 -80.15 99.1279 40.6854 -140.0367 157.3349 -23.3872 179.471 -0.597 0.0774 -179.9907 -179.4259 0.7864 -0.0418 -179.8295 -0.084 -179.9256 179.9721 0.1306 179.944 -0.2084 -0.1306 179.7171 -179.8486 0.1911 -0.0468 179.993 0.0543 179.9925 -179.7909 0.1473 -0.0336 -179.992 179.9262 -0.0321 0.0306 179.9895 -179.9086 0.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11835 LenP2D= 37999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.95D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00210 0.00280 0.00378 0.00464 0.00658 0.00807 0.01040 0.01126 0.01273 0.01458 0.01601 0.01703 0.01711 0.01764 0.01938 0.01972 0.02024 0.02063 0.02088 0.02141 0.02158 0.02200 0.02820 0.03429 0.03735 0.03978 0.04324 0.04857 0.04991 0.05083 0.05376 0.05471 0.05499 0.05572 0.05617 0.05708 0.05819 0.06446 0.06593 0.09154 0.12787 0.15365 0.15641 0.15777 0.15962 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16013 0.16039 0.16111 0.16181 0.16603 0.17177 0.17302 0.17427 0.19005 0.20275 0.21993 0.22134 0.22561 0.22930 0.23894 0.24486 0.24843 0.24993 0.25035 0.26055 0.27468 0.27895 0.28080 0.28996 0.29434 0.30079 0.30491 0.30913 0.31578 0.32096 0.32349 0.33165 0.33613 0.33959 0.34037 0.34104 0.34147 0.34331 0.34641 0.34864 0.34970 0.35072 0.35389 0.35537 0.35731 0.36554 0.37211 0.41176 0.41394 0.42630 0.43225 0.43640 0.43802 0.44114 0.44917 0.45097 0.46466 0.47215 0.47649 0.49086 0.80621 0.94946 RFO step: Lambda=-2.29899112D-08. 1 2 0.00063040 0.00000016 0.00000036 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.39978 2.39930 2.78835 2.60191 1.93698 2.78278 2.59855 1.93981 2.65107 2.64699 1.92262 2.96425 2.90334 2.09707 2.96353 2.89507 2.09457 2.92165 2.91845 2.09246 2.84621 2.08914 2.08929 2.75139 2.63976 2.09293 2.08734 2.09136 2.09065 2.08779 2.08874 2.72101 2.68547 2.05783 2.66938 2.66089 2.07145 2.66365 2.07065 2.69690 2.07017 2.07050 2.23936 2.04301 1.99980 2.23796 2.02572 2.01612 1.90670 2.18675 2.18968 1.96490 1.97769 1.89277 1.91917 1.86263 1.83843 1.94234 1.98389 1.89636 1.92431 1.86957 1.84085 1.93507 1.95563 1.82485 1.94557 1.89888 1.89887 1.95515 1.86116 1.89024 1.93954 1.93577 1.87854 2.13658 2.08915 2.05745 2.13581 2.09227 2.05506 2.20237 2.22121 1.85931 1.95030 1.92505 1.94938 1.86509 1.89252 1.87806 1.94032 1.92500 1.94368 1.88053 1.89418 1.87782 1.87571 2.32972 2.07769 1.91419 2.11274 2.25607 1.86886 2.27811 2.13619 2.07382 2.10754 2.10176 2.04777 2.12530 2.11012 2.11435 2.08989 2.07894 2.11654 2.08395 2.08269 -2.03382 0.15790 2.19246 1.05626 -3.03521 -1.00065 3.07841 -0.07391 -0.01274 3.11813 -2.03416 0.15103 2.19464 1.01447 -3.08353 -1.03991 3.07339 -0.06625 0.02433 -3.11531 0.00304 3.12548 -3.12762 -0.00519 -0.00171 -3.13620 3.12893 -0.00555 -1.09294 1.09305 -3.13645 2.96712 -1.13007 0.92362 0.98167 -3.11553 -1.06183 3.05962 -0.08387 -1.00758 2.13212 0.99333 -2.15015 -1.09367 3.06406 1.04675 2.97143 0.84597 -1.17134 0.97686 -1.14860 3.11728 3.05332 -0.07783 -1.03508 2.11695 0.97766 -2.15348 1.20386 -3.00733 -0.91966 -0.98778 1.08421 -3.11130 -3.08177 -1.00978 1.07789 -1.06355 3.13475 1.05110 1.11664 -0.96824 -3.05188 -3.07254 1.12576 -0.95788 -1.33585 1.77573 0.74403 -2.42757 2.83298 -0.33862 3.11864 -0.03570 0.00196 3.13080 -3.11938 0.04341 -0.00305 -3.12345 -0.00016 3.13503 -3.13117 0.00402 -3.13116 -0.00130 -0.00348 3.12638 3.13282 -0.00672 -0.00072 -3.14026 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0.00004 -0.00004 0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00008 0.00005 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00005 -0.00006 0.00004 0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00014 0.00016 0.00017 -0.00055 -0.00053 -0.00052 -0.00039 -0.00040 0.00028 0.00027 0.00007 0.00002 0.00007 -0.00049 -0.00054 -0.00049 -0.00020 -0.00025 0.00035 0.00031 -0.00034 -0.00022 -0.00016 -0.00003 0.00007 0.00012 -0.00011 -0.00007 0.00069 0.00071 0.00064 0.00067 0.00069 0.00063 0.00063 0.00065 0.00059 0.00013 0.00017 0.00010 0.00014 0.00014 0.00018 0.00048 0.00045 0.00052 0.00049 0.00046 0.00053 0.00048 0.00044 0.00051 0.00029 0.00030 0.00021 0.00021 0.00024 0.00025 0.00014 0.00016 0.00014 0.00015 0.00017 0.00015 0.00015 0.00016 0.00015 0.00009 0.00015 0.00016 0.00010 0.00016 0.00018 0.00015 0.00020 0.00022 -0.00070 -0.00063 -0.00071 -0.00064 -0.00067 -0.00060 -0.00035 -0.00015 -0.00041 -0.00021 0.00040 0.00027 0.00046 0.00032 0.00021 0.00017 0.00004 0.00000 -0.00020 -0.00006 0.00002 0.00017 -0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00005 -0.00015 -0.00010 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00008 -0.00005 2.39983 2.39936 2.78839 2.60190 1.93699 2.78278 2.59853 1.93983 2.65107 2.64699 1.92264 2.96426 2.90342 2.09702 2.96359 2.89511 2.09453 2.92165 2.91853 2.09243 2.84619 2.08912 2.08929 2.75140 2.63979 2.09295 2.08736 2.09137 2.09065 2.08780 2.08873 2.72102 2.68547 2.05785 2.66939 2.66092 2.07146 2.66369 2.07067 2.69691 2.07018 2.07051 2.23933 2.04299 1.99981 2.23794 2.02565 2.01618 1.90672 2.18674 2.18967 1.96484 1.97770 1.89275 1.91921 1.86264 1.83844 1.94226 1.98394 1.89638 1.92430 1.86961 1.84086 1.93508 1.95561 1.82483 1.94559 1.89892 1.89883 1.95518 1.86111 1.89018 1.93958 1.93582 1.87852 2.13664 2.08910 2.05744 2.13586 2.09223 2.05504 2.20236 2.22123 1.85930 1.95037 1.92506 1.94939 1.86506 1.89247 1.87804 1.94032 1.92497 1.94367 1.88050 1.89425 1.87783 1.87572 2.32970 2.07770 1.91419 2.11273 2.25608 1.86886 2.27813 2.13618 2.07383 2.10754 2.10176 2.04777 2.12531 2.11010 2.11434 2.08989 2.07896 2.11654 2.08393 2.08271 -2.03368 0.15806 2.19263 1.05571 -3.03574 -1.00117 3.07802 -0.07431 -0.01245 3.11841 -2.03409 0.15104 2.19471 1.01398 -3.08407 -1.04040 3.07319 -0.06651 0.02468 -3.11501 0.00270 3.12526 -3.12778 -0.00522 -0.00164 -3.13608 3.12882 -0.00562 -1.09225 1.09375 -3.13580 2.96780 -1.12938 0.92425 0.98230 -3.11487 -1.06124 3.05975 -0.08369 -1.00748 2.13226 0.99347 -2.14997 -1.09319 3.06451 1.04727 2.97192 0.84643 -1.17080 0.97733 -1.14816 3.11779 3.05361 -0.07753 -1.03488 2.11717 0.97790 -2.15324 1.20400 -3.00718 -0.91951 -0.98763 1.08438 -3.11114 -3.08162 -1.00962 1.07805 -1.06346 3.13490 1.05127 1.11674 -0.96808 -3.05171 -3.07239 1.12597 -0.95766 -1.33655 1.77511 0.74331 -2.42821 2.83231 -0.33922 3.11829 -0.03585 0.00155 3.13060 -3.11898 0.04367 -0.00259 -3.12312 0.00005 3.13520 -3.13113 0.00402 -3.13137 -0.00136 -0.00346 3.12655 3.13274 -0.00677 -0.00075 -3.14026 -0.00015 3.13898 -3.13020 0.00893 -0.00299 -3.14150 3.13654 -0.00197 0.00352 -3.14115 -3.13563 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002325 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.978948e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 10 11 6 11 27 7 10 28 16 17 36 8 10 22 9 11 23 13 14 24 12 25 26 15 16 29 30 31 32 33 34 17 18 35 19 20 37 21 38 21 39 40 1.2699 1.2697 1.4755 1.3769 1.025 1.4726 1.3751 1.0265 1.4029 1.4007 1.0174 1.5686 1.5364 1.1097 1.5682 1.532 1.1084 1.5461 1.5444 1.1073 1.5062 1.1055 1.1056 1.456 1.3969 1.1075 1.1046 1.1067 1.1063 1.1048 1.1053 1.4399 1.4211 1.089 1.4126 1.4081 1.0962 1.4095 1.0957 1.4271 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 7 7 10 16 16 17 3 3 3 8 8 10 4 4 4 9 9 11 6 6 6 13 13 14 7 7 7 12 12 25 1 1 4 2 2 3 9 9 15 8 8 8 29 29 30 8 8 8 32 32 33 12 12 17 5 5 12 5 5 15 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 27 27 10 28 28 17 36 36 8 10 22 10 22 22 9 11 23 11 23 23 13 14 24 14 24 24 12 25 26 25 26 26 4 6 6 3 7 7 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 17 18 18 12 35 35 15 19 19 20 37 37 21 38 38 21 39 39 20 40 40 128.3058 117.0557 114.5801 128.2257 116.0652 115.5154 109.2461 125.2915 125.4592 112.5804 113.313 108.448 109.9602 106.7206 105.3343 111.2878 113.6687 108.6535 110.2551 107.1187 105.4727 110.8712 112.0496 104.5562 111.4727 108.7977 108.7971 112.0219 106.6364 108.3027 111.1275 110.9113 107.6323 122.4172 119.6994 117.8833 122.373 119.878 117.7461 126.1865 127.2658 106.5304 111.744 110.2974 111.691 106.8616 108.4333 107.605 111.1724 110.2946 111.3648 107.7466 108.5286 107.591 107.4704 133.4831 119.0429 109.675 121.0509 129.2632 107.0778 130.5262 122.3947 118.8213 120.7531 120.4222 117.3286 121.7705 120.9008 121.1434 119.7419 119.1146 121.2686 119.4016 119.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 6 6 27 27 10 10 10 28 28 28 7 7 28 28 17 17 36 36 16 16 36 36 3 3 3 10 10 10 22 22 22 3 3 8 8 22 22 4 4 4 11 11 11 23 23 23 4 4 9 9 23 23 6 6 6 14 14 14 24 24 24 6 6 6 13 13 13 24 24 24 7 7 25 25 26 26 9 9 16 16 9 9 15 15 12 12 18 18 12 12 17 17 5 5 15 15 15 15 37 37 17 17 38 38 18 18 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 10 10 10 10 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 10 22 8 10 22 2 7 2 7 9 11 23 9 11 23 1 6 1 6 12 35 12 35 15 19 15 19 13 14 24 13 14 24 13 14 24 1 4 1 4 1 4 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 16 15 16 15 16 17 18 17 18 5 35 5 35 5 19 5 19 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -116.5292 9.047 125.6184 60.5192 -173.9046 -57.3331 176.3798 -4.2347 -0.7298 178.6558 -116.5489 8.6533 125.7438 58.1247 -176.6732 -59.5826 176.0923 -3.7961 1.394 -178.4944 0.1742 179.0768 -179.1997 -0.2972 -0.0982 -179.6908 179.2745 -0.3182 -62.6208 62.627 -179.7051 170.0037 -64.7485 52.9195 56.2457 -178.5064 -60.8385 175.3033 -4.8052 -57.7303 122.1612 56.9137 -123.1947 -62.6626 175.5577 59.9745 170.2502 48.4705 -67.1127 55.9697 -65.81 178.6068 174.9422 -4.4592 -59.306 121.2925 56.0159 -123.3856 68.9764 -172.3076 -52.6925 -56.5954 62.1207 -178.2642 -176.5724 -57.8564 61.7587 -60.9371 179.608 60.2238 63.979 -55.4759 -174.8601 -176.0436 64.5015 -54.8827 -76.5388 101.7419 42.6296 -139.0896 162.3178 -19.4015 178.6851 -2.0455 0.1123 179.3817 -178.7274 2.487 -0.1747 -178.9604 -0.0094 179.6239 -179.403 0.2302 -179.4024 -0.0745 -0.1996 179.1284 179.4976 -0.3849 -0.0413 -179.9237 -0.0086 179.8477 -179.3388 0.5175 -0.1742 -179.996 179.7093 -0.1125 0.2036 -179.9744 -179.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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0.75219 0.51543 0.91910 0.93207 0.77510 -0.00086 0.12707 0.25135 1.17438 0.81415 0.75433 0.51597 0.93883 0.91235 0.76907 0.13308 -0.04686 0.24794 0.50240 0.25751 0.50180 0.22785 0.50615 0.24652 0.50506 0.23576 0.51230 0.28406 0.49214 0.19082 0.48809 0.17417 0.51584 0.28045 0.51287 0.25525 0.51459 0.25835 0.51275 0.26335 0.51352 0.26098 0.51975 0.26615 0.51930 0.19714 0.50117 0.19534 0.51811 0.22807 0.51979 0.24538 0.51922 0.25313 0.51875 0.25460 0.0092 -2.6211 1.4229 2.9824 -103.9434 -126.6795 -133.9715 12.3005 6.4902 -8.3080 17.5881 -5.1480 -12.4400 12.3005 6.4902 -8.3080 -38.2438 -108.1369 107.3606 -79.4675 -0.6835 32.5894 -17.3686 7.1348 48.1440 -24.9617 -6991.6634 -1468.5183 -890.1469 -9.4507 437.0845 -109.2583 -25.9445 499.4014 -25.9079 -1380.1682 -1534.4003 -422.1974 -83.2448 169.8210 -7.7197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501130 0.000000 3.686770 2.319445 0.000000 2.318579 3.685468 2.769037 0.000000 5.991975 6.631163 6.925744 4.552513 0.000000 2.430320 3.714494 1.475532 2.495479 6.898203 0.000000 3.710167 2.428374 2.491358 1.472582 4.604821 3.012663 0.000000 2.991578 4.651583 2.532829 3.595816 7.525892 1.568616 4.130695 0.000000 4.621795 3.008836 3.590012 2.510914 3.752732 4.117514 1.568234 4.829152 0.000000 1.269911 4.231416 2.516345 1.375092 5.682693 1.536381 2.562280 2.542913 3.616820 0.000000 4.231794 1.269656 1.376872 2.515326 6.057456 2.567411 1.532004 3.640834 2.543603 2.961973 0.000000 5.033009 4.361224 4.893719 3.031296 2.288893 5.184032 2.549346 5.922632 1.506152 4.292755 3.881291 0.000000 4.378177 5.068051 3.057369 4.924868 8.955756 2.564941 5.216126 1.546070 5.952931 3.907881 4.326560 7.200548 0.000000 3.612825 4.627198 3.079424 3.715564 6.846018 2.581579 4.038817 1.544379 4.211057 3.084627 3.737515 5.285729 2.554119 0.000000 6.057254 4.963742 5.851755 3.979891 2.284721 6.261203 3.379953 7.186067 2.641557 5.337138 4.696188 1.455975 8.424364 6.671898 0.000000 5.015604 5.576784 5.719281 3.517012 1.402888 5.692110 3.556826 6.217424 2.601493 4.588221 4.928097 1.396902 7.624169 5.467249 2.286604 0.000000 6.572105 6.354608 7.020490 4.802001 1.400729 7.218450 4.548656 8.061349 3.796979 6.091208 5.971575 2.334935 9.410811 7.496096 1.439895 2.285960 0.000000 6.895295 4.830825 6.138995 4.680307 3.622240 6.789347 3.792641 7.872333 3.328497 6.047075 4.858208 2.643288 8.967012 7.488351 1.421089 3.692493 2.465669 0.000000 7.757413 7.404901 8.221504 6.013943 2.555160 8.461946 5.730900 9.393022 5.087095 7.315605 7.122805 3.687982 10.729945 8.887193 2.499612 3.672262 1.412578 2.887000 0.000000 8.015209 6.119741 7.460549 5.892643 4.177610 8.079113 5.122048 9.213652 4.716681 7.258397 6.192849 3.855588 10.326017 8.862724 2.435462 4.652003 2.799029 1.408081 2.472206 0.000000 8.394342 7.280936 8.392128 6.461976 3.766728 8.823997 5.945442 9.892051 5.436637 7.813066 7.193874 4.257873 11.125378 9.479446 2.831346 4.643440 2.410474 2.469412 1.409545 1.427138 0.000000 2.668341 4.339563 2.108312 3.187854 7.712218 1.109720 3.791570 2.166486 5.072245 2.119833 3.283837 6.071694 2.730856 3.508484 7.034187 6.587412 7.973825 7.466945 9.146558 8.689405 9.448606 0.000000 4.339333 2.662878 3.186392 2.107403 4.649080 3.795517 1.108398 5.085854 2.170531 3.281251 2.116980 2.732046 6.101153 5.126528 3.059551 3.878357 4.283006 3.135714 5.275075 4.360733 5.281842 4.368990 0.000000 2.581977 5.613047 3.427826 3.896031 7.714934 2.135345 4.750345 1.107281 5.472891 2.644077 4.508154 6.374173 2.172480 2.170991 7.638450 6.471517 8.364996 8.427389 9.683157 9.720855 10.281864 2.420837 5.664538 0.000000 5.589786 2.604189 3.879556 3.428715 4.399664 4.726983 2.162003 5.438813 1.105524 4.489855 2.646093 2.165876 6.361353 4.798022 2.881370 3.405458 4.192009 3.166771 5.344704 4.551698 5.466138 5.652862 2.492605 6.217574 0.000000 4.452959 3.395999 3.554538 2.746982 4.110561 3.909856 2.184194 4.265022 1.105605 3.527662 2.824193 2.163228 5.403368 3.372721 3.518514 2.771370 4.472825 4.359792 5.837886 5.725999 6.342967 4.972261 3.077706 4.907140 1.784661 0.000000 4.534570 2.487037 1.025008 3.792699 7.879012 2.145626 3.400993 2.846412 4.396336 3.447729 2.029907 5.779341 2.816857 3.481783 6.702662 6.657518 7.930622 6.875555 9.112133 8.189026 9.204410 2.482258 4.001585 3.819595 4.501154 4.317629 0.000000 2.502396 4.525878 3.795409 1.026505 3.814685 3.412891 2.133213 4.395600 2.788787 2.039766 3.441958 2.761476 5.810281 4.406794 3.589205 2.961880 4.148818 4.457907 5.325419 5.544899 5.909703 4.022276 2.482436 4.520969 3.799305 3.100532 4.818714 0.000000 5.057435 4.470448 2.832992 5.127347 9.050695 2.907054 5.099857 2.210348 5.749778 4.345230 3.975806 7.121654 1.107528 2.802641 8.301576 7.700378 9.398374 8.725922 10.703966 10.100891 11.000547 3.208070 5.956697 3.108145 5.970595 5.233346 2.316911 6.085167 0.000000 5.002405 6.015850 4.095991 5.763920 9.557568 3.524432 6.118980 2.189800 6.697514 4.708729 5.301536 7.907042 1.104573 2.822978 9.203600 8.203718 10.125542 9.833983 11.479632 11.207641 11.955435 3.709994 7.063921 2.498491 7.124564 6.015173 3.861341 6.583156 1.776624 0.000000 4.522658 5.455534 3.345797 5.265264 9.554293 2.774646 5.635555 2.209054 6.591775 4.152334 4.711246 7.809207 1.106701 3.525629 8.946077 8.276596 9.942777 9.407704 11.211892 10.723712 11.548408 2.477767 6.394609 2.545787 7.008276 6.175731 3.012918 6.148405 1.796258 1.784468 0.000000 4.318513 3.865856 2.777832 3.834815 6.812004 2.852384 3.735548 2.200741 3.755126 3.510562 3.206866 5.013992 2.851604 1.106326 6.355402 5.414041 7.319645 7.043848 8.695908 8.445755 9.174784 3.849268 4.808690 3.100666 4.118289 2.926108 3.059166 4.614755 2.652578 3.247120 3.854935 0.000000 4.393667 5.590375 4.081943 4.770608 7.597394 3.540214 5.122113 2.188452 5.159116 4.070008 4.788989 6.176710 2.769759 1.104811 7.598880 6.223918 8.352053 8.469992 9.758161 9.842988 10.415436 4.337151 6.217214 2.540802 5.706221 4.221204 4.331892 5.391737 3.080321 2.586220 3.804467 1.785969 0.000000 3.152067 4.851676 3.467631 3.206814 5.894897 2.849181 3.722609 2.202402 3.726184 2.756743 3.858804 4.558506 3.520633 1.105313 5.978578 4.539917 6.656972 6.942120 8.055975 8.274973 8.759110 3.835107 4.808668 2.494918 4.496290 2.856005 4.112237 3.694747 3.845649 3.810024 4.382585 1.795232 1.783380 0.000000 4.705188 5.941592 5.752456 3.633865 2.174828 5.528184 3.928476 5.799375 3.019402 4.435856 5.175314 2.250023 7.239439 4.929953 3.356202 1.088957 3.312585 4.743588 4.654891 5.739670 5.703115 6.459770 4.484416 5.953997 3.917262 2.782521 6.681096 3.132823 7.405056 7.697674 7.952855 5.020006 5.557868 3.915409 0.000000 6.451381 7.602027 7.760045 5.294363 1.017407 7.602594 5.513922 8.135864 4.684957 6.313570 6.973317 3.265067 9.608061 7.426487 3.269373 2.156949 2.156534 4.551756 2.919142 4.936499 4.281811 8.398558 5.595484 8.218817 5.368307 4.919691 8.729939 4.476739 9.775998 10.144557 10.214941 7.489743 8.096348 6.411430 2.554425 0.000000 6.882544 3.979305 5.556524 4.585281 4.478726 6.403070 3.444243 7.524785 3.148600 5.891835 4.218397 2.985707 8.476800 7.208624 2.194114 4.260343 3.468314 1.096162 3.983046 2.178854 3.462811 7.055182 2.732523 8.187640 2.722302 4.214240 6.183989 4.602396 8.133239 9.383339 8.890140 6.655318 8.211722 6.813817 5.225612 5.458285 0.000000 8.332959 8.437442 9.131333 6.783299 2.902757 9.259720 6.653122 10.132470 5.991903 8.025184 8.090153 4.528991 11.523511 9.599107 3.497705 4.223702 2.196801 3.982724 1.095742 3.467893 2.184911 9.935422 6.249640 10.338335 6.324277 6.649933 10.051946 6.000982 11.559854 12.230613 12.012934 9.483735 10.421739 8.700694 5.077118 2.880147 5.078732 0.000000 8.777194 6.395821 7.924861 6.617963 5.272102 8.664377 5.737444 9.867657 5.457534 7.959243 6.632991 4.789708 10.884318 9.589112 3.431502 5.694050 3.894263 2.171006 3.452438 1.095487 2.181329 9.211247 4.874581 10.429484 5.141105 6.503124 8.566888 6.363915 10.591106 11.808833 11.229946 9.106837 10.591765 9.084367 6.776632 6.027298 2.506628 4.357564 0.000000 9.374552 8.253400 9.413484 7.488444 4.698518 9.852130 6.988812 10.954874 6.524051 8.828388 8.211109 5.351934 12.183127 10.569371 3.926793 5.680816 3.408902 3.451717 2.168792 2.183818 1.095662 10.435422 6.267749 11.329745 6.515635 7.436764 10.210928 6.912567 12.056164 13.027286 12.577829 10.265721 11.508363 9.845033 6.721292 5.075475 4.354029 2.510202 2.496849 0.000000 0.6956987 0.1551975 0.1409498 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13530 NPrTT= 69133 LenC2= 11721 LenP2D= 37478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.169098444385 -934.044532171437 0.124566272948 -934.462340478430 -0.417808306993 -934.445609894396 0.016730584034 -934.558304242401 -0.112694348005 -934.621916885266 -0.063612642864 -934.622812371339 -0.000895486073 -934.623150319612 -0.000337948273 -934.623181527482 -0.000031207870 -934.623185479386 -0.000003951903 -934.623325433531 -0.000139954145 -934.623325402069 0.000000031462 -934.623325674518 -0.000000272449 -934.623326203112 -0.000000528594 -934.623326258450 -0.000000055338 -934.623326259366 -0.000000000916 -934.623326259499 -0.000000000133 -934.623326259476 0.000000000023 -934.623326259515 -0.000000000039 -934.623326260 19 9.307872434971e+02 -5.500455017995e+03 1.973649403973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60635680e-03 -1.03122678e+00 5.59807122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 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 0.023682232 -0.059122457 -0.029285667 -0.024230483 0.059371054 0.028464091 -0.003484174 -0.021177111 -0.002089354 0.004692538 0.015400575 0.010739899 0.008201455 0.019691570 0.000760056 0.003700468 0.004142697 -0.010556100 -0.000621676 0.005142671 -0.011675742 0.005771441 -0.010932370 -0.006286881 0.003285691 0.005224663 0.016117783 -0.028555637 0.043837058 0.014458483 0.024947405 -0.036684308 -0.027824967 -0.002114901 -0.003269430 0.003194599 0.005484934 -0.002860493 0.001064141 -0.003339428 -0.002923589 0.004300812 -0.000279781 -0.012400264 -0.000643039 -0.012124244 -0.000810832 -0.001714213 0.000275807 -0.005475130 -0.000540358 0.014691490 0.003316896 0.001289482 0.011222172 -0.015796678 0.001074598 -0.015213199 0.005348718 -0.001173825 -0.010577423 0.015676060 -0.000903892 -0.008062927 -0.005246644 0.010224432 0.011996814 -0.003556707 0.008692417 -0.001814671 0.009892286 0.000511575 0.001166840 -0.001589586 -0.005013481 -0.009843494 0.005242566 -0.005802568 -0.003788695 0.005336386 0.000946074 0.003599627 -0.003109622 -0.002094330 -0.001630374 0.007798405 0.002602464 0.002297724 -0.002149048 0.003974993 0.002423910 -0.000466593 -0.006194465 -0.000607566 0.005946488 0.001019212 0.003467908 -0.003528213 0.002606936 0.004289414 -0.003254386 -0.000130465 0.006254583 -0.006688957 0.001073283 -0.005522291 -0.014296010 -0.000485094 0.001806600 0.004997046 0.000308662 -0.005599860 -0.005490218 -0.000530944 -0.001662931 0.004511788 -0.000090685 -0.004185299 -0.000048281 -0.000387924 0.059371054 0.013151543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.643682699553 -934.643693472493 -0.000010772939 -934.643693390825 0.000000081668 -934.643693505701 -0.000000114876 -934.643693518535 -0.000000012835 -934.643693521181 -0.000000002645 -934.643693521515 -0.000000000334 -934.643693521530 -0.000000000015 -934.643693521537 -0.000000000006 -934.643693522 9 9.300454152706e+02 -5.450970801050e+03 1.949338778897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.738326 -18.736237 -14.050856 -14.039322 -14.036338 -10.011786 -10.010384 -9.964252 -9.962828 -9.943933 -9.941100 -9.919137 -9.914567 -9.910953 -9.910191 -9.908782 -9.905402 -9.905016 -9.900797 -9.897434 -9.890744 -0.959087 -0.948672 -0.904462 -0.870118 -0.846316 -0.767473 -0.742266 -0.737432 -0.699352 -0.672519 -0.662025 -0.655949 -0.628183 -0.616863 -0.584328 -0.569786 -0.542098 -0.536039 -0.515829 -0.497040 -0.487543 -0.485065 -0.470195 -0.442617 -0.436707 -0.435007 -0.425662 -0.411735 -0.400257 -0.394742 -0.389803 -0.387403 -0.375638 -0.370506 -0.366488 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0.572823 0.586944 0.603051 0.616838 0.621393 0.631848 0.669365 0.680587 0.686307 0.701484 0.709904 0.735879 0.747179 0.756218 0.783335 0.791341 0.807099 0.823547 0.825704 0.829920 0.845936 0.855099 0.865296 0.876893 0.901187 0.913756 0.917532 0.934891 0.942868 0.959424 0.968390 0.977759 0.992179 1.011692 1.021177 1.034518 1.043979 1.065927 1.078469 1.083205 1.106181 1.113988 1.117403 1.131164 1.144666 1.158483 1.163437 1.192700 1.202613 1.221637 1.246986 1.264980 1.271226 1.303306 1.322389 1.358979 1.413963 1.421276 1.454980 1.477323 1.566371 1.702705 1.745945 22.300504 22.408573 22.456747 22.510342 22.545121 22.569815 22.575794 22.605382 22.611854 22.631104 22.645205 22.655107 22.676042 22.682812 22.741517 22.791901 31.448223 31.488958 31.526105 41.559668 41.580806 29.117580 29.117599 22.045372 22.044995 22.044760 15.956762 15.956896 15.957730 15.958009 15.954148 15.955594 15.959270 15.956001 15.955323 15.954439 15.952367 15.956667 15.954923 15.956252 15.956870 15.956781 2.318111 2.509656 1.820497 2.161690 2.034507 1.560748 1.627389 1.490057 1.666705 1.676904 1.632327 1.587153 1.345411 1.515030 1.634672 1.501684 1.542812 1.452503 1.446452 1.332339 1.521530 1.495415 1.435648 1.446822 1.274475 1.234691 1.243110 1.212694 1.124344 1.177276 1.262584 1.400992 1.275839 1.484246 1.648324 1.870914 1.652362 1.396391 1.196383 1.583452 1.598431 1.339220 1.424503 1.311318 1.149917 1.229808 1.461835 1.465389 1.229419 1.892163 2.123886 2.263560 2.326961 1.335672 1.408144 1.446724 2.110910 2.089696 1.595979 1.587880 1.244185 1.338357 1.313711 1.099344 1.246118 1.177475 1.408850 1.321418 1.293708 1.386707 1.551332 1.435236 1.513574 1.191020 1.371120 1.205203 1.063224 1.488581 1.496719 1.226003 1.349276 1.591191 1.300812 1.284735 1.550623 1.299738 1.239491 1.513129 1.493386 1.526236 1.384676 1.302854 1.473483 1.855407 1.573910 1.623030 1.470918 1.411999 1.684350 1.372086 1.831820 1.668215 1.438809 1.615018 1.854576 1.475639 1.717125 1.475842 1.668176 2.037101 1.941169 1.669581 1.588903 1.931337 1.734768 2.223150 1.715583 1.756589 1.829497 1.766589 2.162979 2.088174 1.980463 1.744901 1.896777 2.117814 2.262881 2.017429 2.187387 2.890125 2.134833 2.430479 2.155863 1.899652 2.266944 2.608893 2.704110 2.345318 2.059760 2.096856 1.953245 2.003859 2.201905 1.988641 1.922040 2.176627 2.628763 2.421886 2.630383 2.523352 2.162257 2.293228 2.704553 2.694833 2.215510 2.421270 2.420930 2.575824 2.558941 2.638829 2.810456 2.731864 2.793824 2.524679 2.651433 2.777548 2.691356 2.657271 2.777698 2.816382 2.944766 2.930364 3.102706 2.924832 2.865199 2.797783 2.974761 2.993095 2.900426 2.567717 2.853595 2.788831 2.785975 2.887702 2.846571 2.693304 2.775374 2.706177 2.862812 2.752867 2.600597 2.819181 2.924090 2.816543 2.680661 2.750752 2.923550 2.806235 2.842084 3.271444 3.109202 3.448479 3.254569 3.952595 5.188867 5.207760 57.409700 57.413388 57.409058 57.406766 57.403710 57.409858 57.403135 57.397360 57.395202 57.397535 57.400524 57.375409 57.394250 57.397643 57.390774 57.381778 80.075042 80.072454 80.070535 105.843945 105.841455 9.300454152706D+02 PT5117.100S Fri Mar 2 10:32:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N N 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 -0.226488 -0.225882 -0.349946 -0.345539 -0.408587 -0.181833 -0.211964 -0.040651 -0.565514 0.097959 0.117364 0.411023 -0.729696 -0.705261 0.117310 -0.452563 0.214179 -0.416567 -0.355724 -0.259935 -0.213231 0.240099 0.270346 0.247323 0.259184 0.203643 0.317036 0.337744 0.203708 0.231880 0.227060 0.223905 0.225497 0.214103 0.283560 0.303495 0.253826 0.234829 0.227652 0.226654 0.00000 -10.01179 -10.01038 -9.96425 -9.96283 -9.94393 -9.94110 -9.91914 -9.91457 -9.91095 -9.91019 -9.90878 -9.90540 -9.90502 -9.90080 -9.89743 -9.89074 -0.95909 -0.94867 -0.90446 -0.87012 -0.84632 -0.76747 -0.74227 -0.73743 -0.69935 -0.67252 -0.66203 -0.65595 -0.62818 -0.61686 -0.58433 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0.48811 0.49584 0.50206 0.50639 0.51842 0.52814 0.53408 0.54601 0.56612 0.57282 0.58694 0.60305 0.61684 0.62139 0.63185 0.66936 0.68059 0.68631 0.70148 0.70990 0.73588 0.74718 0.75622 0.78333 0.79134 0.80710 0.82355 0.82570 0.82992 0.84594 0.85510 0.86530 0.87689 0.90119 0.91376 0.91753 0.93489 0.94287 0.95942 0.96839 0.97776 0.99218 1.01169 1.02118 1.03452 1.04398 1.06593 1.07847 1.08321 1.10618 1.11399 1.11740 1.13116 1.14467 1.15848 1.16344 1.19270 1.20261 1.22164 1.24699 1.26498 1.27123 1.30331 1.32239 1.35898 1.41396 1.42128 1.45498 1.47732 1.56637 1.70270 1.74595 22.30050 22.40857 22.45675 22.51034 22.54512 22.56982 22.57579 22.60538 22.61185 22.63110 22.64521 22.65511 22.67604 22.68281 22.74152 22.79190 31.44822 31.48896 31.52611 41.55967 41.58081 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 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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 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 N 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 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0.000008117 0.000015753 -0.000021791 0.000001291 -0.000004868 -0.000010988 0.000009155 0.000009547 -0.000018314 0.000018471 -0.000004458 -0.000016691 -0.000014781 -0.000014615 0.000009063 -0.000027482 0.000006285 0.000020497 0.000021817 -0.000011349 -0.000011332 0.000013499 0.000007813 -0.000018637 -0.000007143 -0.000009672 0.000003955 -0.000024070 -0.000013523 0.000005597 -0.000011780 -0.000002240 0.000029535 -0.000013391 -0.000011410 -0.000001119 0.000004078 -0.000005820 -0.000009463 0.000009911 0.000004634 0.000017673 0.000007005 -0.000006783 -0.000004821 -0.000010132 0.000008453 -0.000000278 -0.000004256 0.000014986 0.000000273 -0.000002305 0.000002209 0.000016466 0.000009767 -0.000001672 0.000012268 -0.000010236 0.000007954 -0.000001616 0.000002758 -0.000003911 -0.000007476 0.000001707 -0.000001646 0.000003713 0.000007367 -0.000001825 0.000013989 -0.000007798 0.000004858 0.000001720 0.000000256 0.000007701 0.000007904 0.000010670 -0.000004919 -0.000000983 0.000005846 0.000007695 0.000000887 0.000003315 -0.000007878 0.000001873 0.000007620 -0.000005413 -0.000002380 -0.000001642 -0.000009328 -0.000006278 0.000001035 -0.000009210 0.000001570 -0.000005692 -0.000011736 -0.000011533 0.000005625 0.000003717 0.000004277 -0.000005141 -0.000000612 -0.000007873 0.000001309 0.000007458 0.000006963 -0.000003393 0.000005416 0.000001513 266.19009999999986 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267591 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21895.inp" -scrdir="/scratch/" chk=000267591-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 000267591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000047 0.076575 0.027306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.226889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.9428994504 248 580 248 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501130 0.000000 3.686771 2.319445 0.000000 2.318579 3.685468 2.769038 0.000000 5.991976 6.631163 6.925745 4.552513 0.000000 2.430320 3.714494 1.475533 2.495479 6.898203 0.000000 3.710167 2.428374 2.491358 1.472582 4.604822 3.012663 0.000000 2.991578 4.651584 2.532830 3.595817 7.525893 1.568617 4.130696 0.000000 4.621795 3.008836 3.590012 2.510914 3.752732 4.117515 1.568234 4.829152 0.000000 1.269912 4.231415 2.516345 1.375092 5.682693 1.536380 2.562280 2.542913 3.616820 0.000000 4.231794 1.269656 1.376871 2.515326 6.057456 2.567411 1.532003 3.640834 2.543603 2.961972 0.000000 5.033009 4.361224 4.893718 3.031295 2.288894 5.184032 2.549346 5.922632 1.506151 4.292755 3.881291 0.000000 4.378177 5.068050 3.057369 4.924868 8.955756 2.564941 5.216126 1.546069 5.952931 3.907880 4.326560 7.200547 0.000000 3.612825 4.627198 3.079424 3.715564 6.846017 2.581578 4.038816 1.544379 4.211056 3.084626 3.737514 5.285728 2.554119 0.000000 6.057254 4.963742 5.851755 3.979891 2.284721 6.261203 3.379954 7.186068 2.641558 5.337138 4.696189 1.455975 8.424363 6.671898 0.000000 5.015604 5.576785 5.719282 3.517012 1.402888 5.692111 3.556826 6.217424 2.601493 4.588222 4.928097 1.396903 7.624169 5.467249 2.286604 0.000000 6.572105 6.354607 7.020490 4.802001 1.400729 7.218450 4.548656 8.061349 3.796979 6.091208 5.971575 2.334936 9.410811 7.496096 1.439895 2.285960 0.000000 6.895295 4.830825 6.138995 4.680306 3.622239 6.789347 3.792641 7.872333 3.328497 6.047075 4.858208 2.643288 8.967012 7.488350 1.421088 3.692493 2.465669 0.000000 7.757414 7.404901 8.221504 6.013943 2.555160 8.461946 5.730900 9.393022 5.087095 7.315605 7.122805 3.687983 10.729945 8.887193 2.499612 3.672262 1.412578 2.887000 0.000000 8.015210 6.119742 7.460549 5.892644 4.177610 8.079114 5.122049 9.213653 4.716681 7.258398 6.192850 3.855588 10.326017 8.862724 2.435462 4.652003 2.799029 1.408082 2.472206 0.000000 8.394343 7.280936 8.392128 6.461976 3.766728 8.823997 5.945442 9.892052 5.436638 7.813066 7.193875 4.257873 11.125378 9.479446 2.831346 4.643440 2.410475 2.469412 1.409545 1.427138 0.000000 2.668341 4.339562 2.108312 3.187854 7.712218 1.109719 3.791569 2.166486 5.072244 2.119832 3.283836 6.071693 2.730856 3.508483 7.034187 6.587412 7.973824 7.466945 9.146557 8.689405 9.448606 0.000000 4.339333 2.662878 3.186392 2.107403 4.649080 3.795517 1.108399 5.085854 2.170532 3.281251 2.116979 2.732047 6.101152 5.126527 3.059552 3.878358 4.283006 3.135714 5.275076 4.360733 5.281842 4.368990 0.000000 2.581977 5.613047 3.427826 3.896031 7.714934 2.135344 4.750345 1.107281 5.472890 2.644076 4.508153 6.374172 2.172480 2.170991 7.638450 6.471517 8.364996 8.427388 9.683157 9.720855 10.281864 2.420837 5.664538 0.000000 5.589787 2.604190 3.879556 3.428715 4.399664 4.726984 2.162003 5.438814 1.105524 4.489855 2.646094 2.165876 6.361353 4.798021 2.881371 3.405459 4.192009 3.166771 5.344704 4.551698 5.466138 5.652861 2.492606 6.217573 0.000000 4.452960 3.396000 3.554539 2.746982 4.110562 3.909856 2.184195 4.265023 1.105605 3.527662 2.824194 2.163228 5.403368 3.372721 3.518514 2.771371 4.472825 4.359792 5.837886 5.726000 6.342968 4.972261 3.077707 4.907140 1.784661 0.000000 4.534570 2.487037 1.025007 3.792699 7.879012 2.145626 3.400993 2.846412 4.396336 3.447728 2.029906 5.779340 2.816857 3.481783 6.702662 6.657518 7.930621 6.875554 9.112133 8.189027 9.204409 2.482258 4.001585 3.819595 4.501154 4.317629 0.000000 2.502396 4.525877 3.795409 1.026504 3.814686 3.412890 2.133212 4.395600 2.788787 2.039766 3.441957 2.761476 5.810280 4.406793 3.589205 2.961880 4.148818 4.457907 5.325420 5.544900 5.909703 4.022276 2.482436 4.520968 3.799304 3.100532 4.818713 0.000000 5.057436 4.470448 2.832992 5.127348 9.050696 2.907055 5.099857 2.210349 5.749778 4.345230 3.975806 7.121654 1.107529 2.802642 8.301576 7.700379 9.398374 8.725922 10.703966 10.100891 11.000547 3.208071 5.956698 3.108146 5.970594 5.233346 2.316911 6.085167 0.000000 5.002405 6.015850 4.095991 5.763920 9.557568 3.524432 6.118980 2.189800 6.697514 4.708729 5.301536 7.907042 1.104574 2.822978 9.203601 8.203719 10.125542 9.833983 11.479632 11.207642 11.955436 3.709994 7.063921 2.498491 7.124564 6.015173 3.861342 6.583155 1.776624 0.000000 4.522658 5.455534 3.345797 5.265265 9.554293 2.774645 5.635554 2.209054 6.591775 4.152333 4.711245 7.809207 1.106701 3.525629 8.946077 8.276596 9.942777 9.407704 11.211892 10.723712 11.548408 2.477766 6.394608 2.545787 7.008276 6.175731 3.012918 6.148404 1.796258 1.784469 0.000000 4.318514 3.865855 2.777832 3.834815 6.812004 2.852384 3.735547 2.200741 3.755126 3.510562 3.206866 5.013992 2.851604 1.106326 6.355402 5.414041 7.319644 7.043848 8.695908 8.445755 9.174784 3.849268 4.808690 3.100666 4.118288 2.926108 3.059165 4.614754 2.652578 3.247121 3.854935 0.000000 4.393667 5.590375 4.081944 4.770608 7.597394 3.540215 5.122113 2.188452 5.159117 4.070008 4.788989 6.176710 2.769759 1.104811 7.598881 6.223919 8.352053 8.469991 9.758161 9.842988 10.415436 4.337151 6.217215 2.540801 5.706221 4.221204 4.331892 5.391736 3.080322 2.586220 3.804467 1.785970 0.000000 3.152068 4.851676 3.467631 3.206814 5.894898 2.849181 3.722609 2.202402 3.726184 2.756743 3.858804 4.558506 3.520633 1.105313 5.978579 4.539918 6.656972 6.942120 8.055975 8.274974 8.759111 3.835107 4.808669 2.494917 4.496290 2.856005 4.112237 3.694747 3.845649 3.810024 4.382585 1.795232 1.783380 0.000000 4.705188 5.941592 5.752456 3.633865 2.174829 5.528184 3.928476 5.799375 3.019402 4.435856 5.175314 2.250023 7.239438 4.929953 3.356202 1.088957 3.312585 4.743588 4.654891 5.739671 5.703115 6.459769 4.484416 5.953997 3.917262 2.782521 6.681095 3.132822 7.405057 7.697674 7.952855 5.020006 5.557868 3.915409 0.000000 6.451381 7.602027 7.760045 5.294362 1.017407 7.602594 5.513922 8.135865 4.684957 6.313570 6.973317 3.265067 9.608061 7.426487 3.269372 2.156949 2.156533 4.551755 2.919142 4.936498 4.281810 8.398558 5.595484 8.218817 5.368307 4.919691 8.729938 4.476739 9.775999 10.144557 10.214941 7.489743 8.096349 6.411431 2.554425 0.000000 6.882544 3.979305 5.556523 4.585281 4.478726 6.403070 3.444243 7.524785 3.148600 5.891835 4.218396 2.985707 8.476799 7.208623 2.194114 4.260344 3.468314 1.096162 3.983046 2.178855 3.462811 7.055182 2.732524 8.187640 2.722302 4.214240 6.183989 4.602396 8.133238 9.383339 8.890139 6.655317 8.211722 6.813817 5.225612 5.458285 0.000000 8.332960 8.437442 9.131334 6.783299 2.902757 9.259720 6.653123 10.132471 5.991904 8.025184 8.090153 4.528992 11.523511 9.599107 3.497705 4.223702 2.196802 3.982724 1.095743 3.467893 2.184911 9.935423 6.249641 10.338335 6.324278 6.649933 10.051946 6.000982 11.559854 12.230613 12.012934 9.483735 10.421740 8.700695 5.077118 2.880147 5.078733 0.000000 8.777194 6.395821 7.924861 6.617963 5.272102 8.664378 5.737444 9.867658 5.457535 7.959243 6.632991 4.789709 10.884317 9.589112 3.431503 5.694050 3.894264 2.171007 3.452438 1.095487 2.181329 9.211247 4.874582 10.429484 5.141106 6.503125 8.566888 6.363916 10.591106 11.808834 11.229946 9.106837 10.591765 9.084367 6.776632 6.027298 2.506629 4.357565 0.000000 9.374552 8.253400 9.413484 7.488444 4.698518 9.852130 6.988812 10.954875 6.524051 8.828388 8.211109 5.351934 12.183127 10.569370 3.926793 5.680816 3.408903 3.451717 2.168792 2.183818 1.095662 10.435422 6.267749 11.329745 6.515635 7.436764 10.210928 6.912567 12.056164 13.027286 12.577829 10.265720 11.508363 9.845033 6.721292 5.075474 4.354030 2.510201 2.496849 0.000000 C16H19N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:13,14,20,21,18,19,9,16,8,12,15,17,7,6,11,10,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCCCCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s7;s1s4s6;s2s3s7;s9;s8;s8;s12;s5s12;s5s15;s15;s17;s18;s19s20;s6;s7;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s16;s5;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6956987 0.1551975 0.1409498 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= 13530 NPrTT= 69133 LenC2= 11721 LenP2D= 37478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.193400395731 -933.964161858521 0.229238537211 -934.469422640549 -0.505260782028 -934.500729011540 -0.031306370992 -934.612191426137 -0.111462414596 -934.641073980031 -0.028882553895 -934.643384172942 -0.002310192910 -934.643572346620 -0.000188173678 -934.643605798483 -0.000033451863 -934.643609947624 -0.000004149141 -934.643690872442 -0.000080924818 -934.643690422276 0.000000450166 -934.643691318073 -0.000000895797 -934.643691625270 -0.000000307197 -934.643691720070 -0.000000094800 -934.643691721451 -0.000000001381 -934.643691721637 -0.000000000187 -934.643691721682 -0.000000000045 -934.643691721705 -0.000000000023 -934.643691722 19 9.300453605367e+02 -5.450970354873e+03 1.949338403164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409970. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.16D+02 1.21D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.29D+02 1.90D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.46D-01 6.16D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.10D-04 1.03D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.07D-08 2.55D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 9.28D-12 3.71D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.66D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.457 14.233 197.667 16.432 4.013 126.716 419.674 46.854 437.385 32.487 1.080 219.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3764.900S Fri Mar 2 10:48:35 2018 -18.73834 -18.73624 -14.05086 -14.03934 -14.03636 -10.01180 -10.01040 -9.96425 -9.96284 -9.94393 -9.94110 -9.91914 -9.91456 -9.91095 -9.91018 -9.90878 -9.90540 -9.90501 -9.90079 -9.89744 -9.89074 -0.95909 -0.94868 -0.90446 -0.87013 -0.84633 -0.76747 -0.74227 -0.73743 -0.69935 -0.67252 -0.66203 -0.65595 -0.62819 -0.61686 -0.58434 -0.56979 -0.54209 -0.53604 -0.51583 -0.49704 -0.48755 -0.48507 -0.47020 -0.44262 -0.43671 -0.43501 -0.42566 -0.41174 -0.40026 -0.39474 -0.38980 -0.38740 -0.37564 -0.37051 -0.36649 -0.35641 -0.35449 -0.34688 -0.34332 -0.33914 -0.33420 -0.32926 -0.31391 -0.30623 -0.30034 -0.29976 -0.29856 -0.29609 -0.25109 -0.22856 -0.21957 -0.21180 -0.20843 -0.20664 -0.18693 -0.05153 -0.03595 -0.02816 -0.01582 0.01457 0.04360 0.04471 0.06486 0.07423 0.08980 0.09616 0.09942 0.10497 0.10677 0.11196 0.11674 0.11982 0.12616 0.12861 0.12972 0.13951 0.14162 0.14377 0.15075 0.15405 0.15971 0.16666 0.16902 0.17421 0.17852 0.18732 0.19441 0.19812 0.20817 0.21207 0.22016 0.22399 0.22690 0.23967 0.25151 0.25379 0.25992 0.26677 0.26962 0.27752 0.28448 0.28840 0.29686 0.29994 0.30745 0.32198 0.32535 0.32751 0.33602 0.34057 0.34353 0.34636 0.35552 0.36026 0.36716 0.36935 0.37711 0.38093 0.38912 0.39840 0.40145 0.40933 0.41247 0.41374 0.42277 0.42405 0.43012 0.43610 0.44719 0.45310 0.46090 0.46413 0.46939 0.48061 0.48812 0.49583 0.50208 0.50634 0.51844 0.52813 0.53410 0.54597 0.56614 0.57288 0.58693 0.60308 0.61685 0.62142 0.63186 0.66936 0.68059 0.68631 0.70149 0.70991 0.73589 0.74719 0.75620 0.78334 0.79130 0.80708 0.82353 0.82570 0.82992 0.84595 0.85512 0.86530 0.87688 0.90119 0.91377 0.91753 0.93488 0.94286 0.95941 0.96837 0.97775 0.99216 1.01168 1.02116 1.03453 1.04396 1.06592 1.07849 1.08318 1.10617 1.11396 1.11740 1.13115 1.14464 1.15846 1.16344 1.19270 1.20261 1.22163 1.24696 1.26496 1.27122 1.30332 1.32237 1.35898 1.41394 1.42126 1.45498 1.47734 1.56636 1.70264 1.74595 22.30051 22.40856 22.45674 22.51035 22.54512 22.56982 22.57580 22.60538 22.61185 22.63111 22.64521 22.65511 22.67605 22.68282 22.74152 22.79191 31.44820 31.48896 31.52608 41.55966 41.58080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N N 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 -0.266061 -0.267527 -0.358080 -0.345254 -0.407134 -0.162883 -0.168117 -0.037199 -0.572868 0.094446 0.115475 0.387519 -0.727987 -0.714176 0.112633 -0.443527 0.227234 -0.409224 -0.349656 -0.256241 -0.214770 0.255525 0.268923 0.251361 0.261953 0.222274 0.327256 0.343247 0.204940 0.232400 0.219115 0.218364 0.218321 0.231609 0.276614 0.308930 0.245784 0.229094 0.224008 0.223680 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 O O N N N C C C C C C C C C C C C C C C C -0.266061 -0.267527 -0.030824 -0.002007 -0.098204 0.092642 0.100807 0.214161 -0.088641 0.094446 0.115475 0.387519 -0.071532 -0.045882 0.112633 -0.166913 0.227234 -0.163440 -0.120563 -0.032233 0.008910 0.00000 1.38891921e-01 -9.51847886e-01 -4.21663437e-01 2.66456501e+02 1.42334590e+01 1.97666835e+02 1.64319684e+01 4.01332357e+00 1.26716444e+02 -11.1721 -3.9278 -0.0008 -0.0001 0.0005 5.1789 13.8069 24.2460 34.2587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4813 24.0212 34.2206 51.6690 64.6012 81.2151 94.3524 158.6451 166.9733 187.2453 201.4161 219.0071 225.5101 236.5018 257.3998 293.8772 324.3100 377.6343 407.1842 420.5525 426.0670 442.4820 455.6228 481.2934 508.5898 517.5818 530.1164 562.2484 576.3601 590.0637 610.5688 617.6260 640.8287 703.1816 717.5458 733.8787 750.5732 752.1842 760.1039 769.8252 795.0492 806.5369 831.2485 854.5475 866.9159 898.3407 921.0267 932.2227 936.8869 958.0494 975.7465 977.4300 1007.3221 1012.3427 1031.4016 1063.1696 1094.7012 1097.9487 1117.3829 1132.8805 1149.9804 1167.9005 1182.0757 1189.0263 1236.1939 1251.7376 1253.9359 1262.8194 1270.9222 1289.5923 1298.0058 1320.2666 1321.4313 1342.4320 1351.4912 1365.9895 1380.6539 1390.4476 1398.1381 1408.0785 1417.0333 1421.6778 1442.3376 1458.2389 1464.9842 1467.0623 1474.5987 1482.7147 1484.2694 1490.0049 1560.9038 1587.7121 1623.2962 1625.0638 1631.9477 2967.1865 2975.8497 2978.7406 2988.6902 3002.6062 3011.3903 3057.4925 3065.5789 3072.6265 3074.3787 3078.6260 3124.8094 3131.6993 3145.8015 3163.8588 3219.1333 3484.3171 3505.0350 3612.0988 4.7182 5.0362 4.7632 3.6773 3.3212 5.2415 6.4958 4.5484 3.5761 5.4104 1.1426 4.0631 1.0505 3.2625 3.5054 3.5064 5.3893 2.6300 3.3733 4.0210 3.5170 7.9539 3.1314 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