Gaussian 09 GINC-KIMIK2030 CBGUSER 000211402 EM64L-G09RevD.01 11-Dec-2017 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 318.2182999999998 0 1 AuxInfo=1/0/N:20,25,23,24,18,17,21,22,15,14,8,9,10,11,7,19,6,13,12,16,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,22.1/rA:48OOOO1NCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s2s10;s1;s3s12;s12;s13;s2s4;s14;s15s17;s16;s3;s19;s19;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16452.inp" -scrdir="/scratch/" chk=000211402.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 000211402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 6 12 11 16 13 20 16 7 9 10 7 8 26 27 28 9 29 30 31 32 11 33 34 35 36 13 14 15 17 37 18 38 19 18 39 40 21 22 41 42 43 23 44 24 45 25 46 25 47 48 1.498 1.4065 1.4851 1.3978 1.4026 1.4657 1.2648 1.4879 1.4948 1.4819 1.5678 1.553 1.104 1.0954 1.1051 1.5628 1.1058 1.1021 1.1034 1.1062 1.5351 1.1241 1.1064 1.1033 1.1037 1.4316 1.4116 1.4146 1.4137 1.0947 1.4145 1.0946 1.4919 1.4114 1.095 1.0953 1.4192 1.419 1.1011 1.1078 1.1072 1.4098 1.0949 1.4108 1.0931 1.4156 1.0954 1.4154 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 11 13 7 7 9 1 1 1 7 7 8 5 5 5 6 6 27 6 6 6 9 9 29 5 5 5 8 8 31 5 5 5 11 11 33 2 2 2 10 10 35 1 1 13 3 3 12 12 12 17 13 13 18 2 2 4 14 14 18 15 15 17 16 16 21 3 3 3 41 41 42 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 16 20 9 10 10 7 8 26 8 26 26 6 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 12 15 15 17 37 37 18 38 38 4 19 19 18 39 39 17 40 40 21 22 22 41 42 43 42 43 43 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 119.8062 117.461 118.7986 103.1914 116.3007 112.5472 111.246 107.471 107.7981 104.2512 113.0675 112.9013 107.8146 112.3427 109.1685 113.3108 106.895 107.1164 103.9301 110.2148 110.4832 110.3079 113.5761 108.2845 105.0606 111.1646 108.3679 113.9395 109.8285 108.3393 114.6436 114.0354 107.1637 105.1485 108.8396 106.6728 111.3559 108.5008 105.4739 112.6309 109.2043 109.4154 124.0937 116.7045 119.0563 115.9008 124.2823 119.8063 121.0225 117.5875 121.3875 120.3461 119.965 119.6846 123.4383 111.821 124.73 119.7203 119.8157 120.4633 120.0386 119.5545 120.4063 118.0703 121.9772 119.9516 104.6277 111.2967 111.035 110.1691 110.0163 109.6052 120.0354 118.6394 121.3251 119.803 119.1179 121.0779 119.989 119.9644 120.0466 120.1855 119.8541 119.9601 120.0352 119.983 119.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 12 6 6 16 16 16 11 11 20 20 13 13 13 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 1 1 14 14 1 1 13 13 3 3 12 12 12 12 37 37 13 13 38 38 2 2 4 4 14 14 39 39 16 16 22 22 16 16 21 21 19 19 44 44 19 19 45 45 21 21 46 46 22 22 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 12 12 11 11 11 16 16 13 13 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 8 26 13 14 10 35 36 4 19 12 15 41 42 43 6 27 28 6 27 28 8 31 32 8 31 32 11 33 34 11 33 34 5 27 28 5 27 28 5 27 28 9 29 30 9 29 30 9 29 30 5 31 32 5 31 32 5 31 32 2 35 36 2 35 36 2 35 36 3 15 3 15 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 21 22 21 22 15 40 15 40 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 102.3153 -144.1522 -22.1796 -48.6559 135.7827 -111.8303 12.6771 129.8287 -5.3854 175.7567 -172.3446 6.4661 174.5542 -66.4857 55.9092 -32.7692 -158.3225 83.0084 90.9526 -34.6007 -153.2698 40.4515 164.1471 -76.9016 -85.7104 37.9851 156.9365 58.411 -62.8806 179.3102 177.1503 55.8587 -61.9505 127.8219 -107.2011 10.561 12.285 137.2619 -104.9759 -110.7096 14.2674 132.0295 -105.9971 135.8138 16.1808 12.1607 -106.0284 134.3386 135.2635 17.0744 -102.5586 -32.6823 -154.5896 83.672 85.4426 -36.4647 -158.2031 -152.7889 85.3039 -36.4346 57.8633 -64.287 173.9384 -176.0898 61.7598 -60.0148 -62.1089 175.7407 53.9661 2.4111 -176.4563 177.8749 -0.9926 176.0772 -3.3525 0.2817 -179.1481 -177.9193 1.3173 0.8477 -179.9156 0.5818 -179.733 179.9898 -0.3251 0.0202 179.7501 -179.2186 0.5113 175.6797 -4.6726 -3.1605 176.4871 -0.7346 179.5378 179.5824 -0.1452 179.8343 -0.0561 0.1793 -179.7111 -179.8188 -0.2088 -0.1777 179.4324 -0.0456 -179.9824 179.8418 -0.0951 0.0428 179.8365 -179.5594 0.2343 -0.0896 -179.9309 179.8473 0.0059 0.091 179.9323 -179.7025 0.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 15943 LenP2D= 48567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00364 0.00573 0.00593 0.00677 0.00829 0.00874 0.01362 0.01548 0.01664 0.01703 0.01768 0.01778 0.01790 0.01845 0.01884 0.01886 0.01892 0.01896 0.01907 0.01908 0.01911 0.01915 0.01920 0.01922 0.01923 0.01928 0.01928 0.02198 0.02375 0.02663 0.03782 0.04012 0.04306 0.04505 0.04720 0.05110 0.05361 0.05561 0.05728 0.05869 0.06109 0.06288 0.06448 0.06854 0.07244 0.08381 0.08567 0.09535 0.09599 0.09871 0.10167 0.10663 0.11477 0.13095 0.13671 0.13804 0.14756 0.15941 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16011 0.16064 0.18110 0.20114 0.21268 0.22000 0.22000 0.22021 0.22465 0.22576 0.23543 0.24455 0.24496 0.24934 0.24958 0.24998 0.25008 0.25347 0.25998 0.26250 0.26748 0.29527 0.30938 0.31176 0.31242 0.32340 0.32513 0.32838 0.32905 0.32989 0.33004 0.33047 0.33056 0.33144 0.33274 0.33288 0.33305 0.33447 0.33555 0.33607 0.34139 0.34186 0.34199 0.34202 0.34205 0.34242 0.34255 0.34272 0.34288 0.34457 0.34487 0.36254 0.37449 0.38134 0.39456 0.39777 0.39821 0.42210 0.42820 0.42961 0.43344 0.43368 0.43473 0.43627 0.43748 0.44023 0.44860 0.45364 0.66265 0.72651 RFO step: Lambda=-1.16071718D-07. 1 2 3 0.00165138 0.00000221 0.00000000 0.00000100 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.83088 2.65793 2.80630 2.63976 2.65046 2.76974 2.37993 2.81182 2.82481 2.80043 2.96273 2.93472 2.08624 2.06993 2.08829 2.95319 2.08962 2.08273 2.08520 2.09043 2.90103 2.12434 2.09076 2.08507 2.08572 2.70536 2.66746 2.67319 2.67157 2.06874 2.67308 2.06847 2.81878 2.66708 2.06923 2.06986 2.68198 2.68159 2.08077 2.09339 2.09222 2.66399 2.06911 2.66592 2.06570 2.67519 2.06991 2.67473 2.07002 2.07097 2.09111 2.04936 2.07342 1.80109 2.02981 1.96434 1.94167 1.87560 1.88141 1.81953 1.97345 1.97052 1.88179 1.96063 1.90536 1.97771 1.86571 1.86946 1.81382 1.92360 1.92832 1.92521 1.98234 1.88997 1.83360 1.94019 1.89138 1.98867 1.91685 1.89089 2.00089 1.99038 1.87027 1.83531 1.89948 1.86182 1.94356 1.89363 1.84077 1.96578 1.90603 1.90974 2.16581 2.03693 2.07791 2.02280 2.16918 2.09103 2.11224 2.05229 2.11861 2.10042 2.09381 2.08888 2.15365 1.95241 2.17693 2.08951 2.09119 2.10247 2.09509 2.08661 2.10148 2.06069 2.12894 2.09353 1.82607 1.94253 1.93795 1.92281 1.92009 1.91299 2.09502 2.07062 2.11755 2.09095 2.07902 2.11320 2.09421 2.09377 2.09521 2.09764 2.09185 2.09370 2.09502 2.09408 2.09407 1.78591 -2.51579 -0.38702 -0.85036 2.36876 -1.95038 0.22266 2.26734 -0.09538 3.06608 -3.00839 0.11254 3.04706 -1.15988 0.97638 -0.57114 -2.76251 1.44966 1.58827 -0.60310 -2.67412 0.70604 2.86496 -1.34211 -1.49593 0.66300 2.73911 1.02153 -1.09563 3.13138 3.09400 0.97684 -1.07934 2.22953 -1.87245 0.18287 0.21314 2.39434 -1.83352 -1.93358 0.24763 2.30295 -1.84879 2.37169 0.28364 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0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00004 0.00011 0.00007 0.00115 0.00108 0.00107 -0.00016 0.00067 -0.00020 -0.00003 0.00016 0.00014 0.00013 0.00028 0.00032 0.00034 0.00036 0.00040 0.00041 -0.00009 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00011 0.00001 -0.00005 -0.00005 0.00007 0.00001 -0.00038 -0.00043 -0.00045 -0.00036 -0.00042 -0.00043 -0.00038 -0.00044 -0.00045 0.00028 0.00032 0.00030 0.00029 0.00033 0.00032 0.00032 0.00036 0.00034 -0.00013 -0.00015 -0.00015 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00017 0.00021 0.00023 0.00030 0.00010 0.00012 0.00019 0.00016 0.00018 0.00025 0.00017 0.00001 0.00022 0.00006 -0.00003 0.00001 -0.00007 -0.00003 -0.00017 -0.00014 0.00000 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00008 -0.00003 -0.00051 -0.00050 0.00034 0.00035 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00011 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00016 -0.00002 0.00009 -0.00007 0.00015 0.00004 -0.00006 -0.00003 0.00010 -0.00006 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00009 -0.00009 -0.00007 -0.00009 -0.00011 0.00162 0.00148 0.00152 0.00031 0.00111 -0.00003 -0.00012 0.00001 0.00001 -0.00001 0.00003 0.00012 0.00008 0.00005 0.00014 0.00010 -0.00001 -0.00001 0.00000 0.00008 0.00007 0.00009 -0.00063 -0.00038 -0.00048 -0.00062 -0.00038 -0.00048 -0.00004 -0.00013 -0.00010 -0.00005 -0.00014 -0.00011 -0.00006 -0.00015 -0.00012 0.00007 0.00010 0.00009 0.00004 0.00007 0.00006 0.00004 0.00008 0.00007 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00027 0.00039 0.00040 0.00009 0.00021 0.00021 0.00016 0.00028 0.00029 -0.00009 -0.00001 -0.00007 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00007 0.00003 -0.00002 -0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00050 -0.00046 0.00031 0.00035 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 2.83088 2.65793 2.80631 2.63974 2.65045 2.76975 2.37992 2.81181 2.82480 2.80040 2.96271 2.93473 2.08624 2.06995 2.08830 2.95318 2.08962 2.08273 2.08520 2.09043 2.90102 2.12433 2.09076 2.08506 2.08573 2.70538 2.66745 2.67318 2.67157 2.06874 2.67308 2.06848 2.81865 2.66708 2.06923 2.06986 2.68199 2.68158 2.08077 2.09339 2.09222 2.66399 2.06911 2.66591 2.06570 2.67520 2.06991 2.67474 2.07002 2.07097 2.09111 2.04937 2.07339 1.80112 2.02969 1.96439 1.94163 1.87562 1.88142 1.81954 1.97345 1.97053 1.88178 1.96059 1.90541 1.97768 1.86574 1.86949 1.81383 1.92358 1.92833 1.92519 1.98235 1.88997 1.83358 1.94020 1.89139 1.98867 1.91684 1.89090 2.00072 1.99036 1.87036 1.83524 1.89963 1.86185 1.94351 1.89360 1.84087 1.96572 1.90609 1.90973 2.16583 2.03691 2.07790 2.02283 2.16914 2.09103 2.11224 2.05229 2.11861 2.10042 2.09381 2.08888 2.15358 1.95249 2.17691 2.08952 2.09118 2.10247 2.09509 2.08661 2.10148 2.06070 2.12890 2.09357 1.82610 1.94252 1.93794 1.92280 1.92009 1.91299 2.09500 2.07064 2.11755 2.09092 2.07904 2.11321 2.09420 2.09377 2.09522 2.09765 2.09183 2.09370 2.09503 2.09408 2.09407 1.78582 -2.51588 -0.38709 -0.85045 2.36865 -1.94876 0.22414 2.26886 -0.09507 3.06719 -3.00843 0.11242 3.04706 -1.15987 0.97637 -0.57111 -2.76239 1.44974 1.58832 -0.60296 -2.67402 0.70603 2.86495 -1.34211 -1.49585 0.66307 2.73920 1.02090 -1.09601 3.13090 3.09337 0.97646 -1.07981 2.22949 -1.87259 0.18276 0.21309 2.39420 -1.83363 -1.93364 0.24748 2.30282 -1.84872 2.37180 0.28374 0.21350 -1.84917 2.34596 2.36213 0.29946 -1.78859 -0.57124 -2.69892 1.45949 1.49032 -0.63736 -2.76214 -2.66752 1.48799 -0.63679 1.00963 -1.12211 3.03558 -3.07362 1.07782 -1.04767 -1.08418 3.06727 0.94177 0.04213 -3.07971 3.10451 -0.01732 3.07308 -0.05854 0.00491 -3.12671 -3.10528 0.02298 0.01480 -3.14013 0.01017 -3.13692 3.14141 -0.00568 0.00035 3.13723 -3.12795 0.00894 3.06585 -0.08194 -0.05475 3.08065 -0.01283 3.13352 3.13429 -0.00255 3.13864 -0.00101 0.00311 -3.13654 -3.13838 -0.00359 -0.00309 3.13170 -0.00078 -3.14127 3.13882 -0.00167 0.00076 3.13874 -3.13390 0.00409 -0.00156 -3.14039 3.13893 0.00011 0.00157 3.14040 -3.13641 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.009136 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 6 12 11 16 13 20 16 7 9 10 7 8 26 27 28 9 29 30 31 32 11 33 34 35 36 13 14 15 17 37 18 38 19 18 39 40 21 22 41 42 43 23 44 24 45 25 46 25 47 48 1.498 1.4065 1.485 1.3969 1.4026 1.4657 1.2594 1.488 1.4948 1.4819 1.5678 1.553 1.104 1.0954 1.1051 1.5628 1.1058 1.1021 1.1034 1.1062 1.5352 1.1242 1.1064 1.1034 1.1037 1.4316 1.4116 1.4146 1.4137 1.0947 1.4145 1.0946 1.4916 1.4114 1.095 1.0953 1.4192 1.419 1.1011 1.1078 1.1072 1.4097 1.0949 1.4107 1.0931 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 11 13 7 7 9 1 1 1 7 7 8 5 5 5 6 6 27 6 6 6 9 9 29 5 5 5 8 8 31 5 5 5 11 11 33 2 2 2 10 10 35 1 1 13 3 3 12 12 12 17 13 13 18 2 2 4 14 14 18 15 15 17 16 16 21 3 3 3 41 41 42 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 16 20 9 10 10 7 8 26 8 26 26 6 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 12 15 15 17 37 37 18 38 38 4 19 19 18 39 39 17 40 40 21 22 22 41 42 43 42 43 43 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 119.8116 117.4198 118.7982 103.1947 116.2995 112.5484 111.2493 107.464 107.7971 104.2514 113.0703 112.9026 107.8187 112.336 109.1691 113.3145 106.8975 107.1124 103.9243 110.214 110.4845 110.3066 113.5797 108.287 105.0578 111.1649 108.3679 113.9423 109.8271 108.3402 114.6423 114.0401 107.1587 105.1555 108.8324 106.6742 111.358 108.4969 105.4681 112.6307 109.2074 109.4198 124.0915 116.7075 119.0553 115.8977 124.2847 119.8071 121.0227 117.5873 121.3875 120.3451 119.9666 119.6839 123.3953 111.865 124.729 119.7202 119.8161 120.4629 120.0396 119.5538 120.406 118.0691 121.9794 119.9505 104.6259 111.299 111.0362 110.169 110.0131 109.6065 120.0356 118.6379 121.3264 119.8025 119.1188 121.0775 119.9893 119.9642 120.0465 120.1858 119.8539 119.96 120.036 119.9821 119.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 6 6 16 16 16 11 11 20 20 13 13 13 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 1 1 14 14 1 1 13 13 3 3 12 12 12 12 37 37 13 13 38 38 2 2 4 4 14 14 39 39 16 16 22 22 16 16 21 21 19 19 44 44 19 19 45 45 21 21 46 46 22 22 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 12 12 11 11 11 16 16 13 13 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 8 26 13 14 10 35 36 4 19 12 15 41 42 43 6 27 28 6 27 28 8 31 32 8 31 32 11 33 34 11 33 34 5 27 28 5 27 28 5 27 28 9 29 30 9 29 30 9 29 30 5 31 32 5 31 32 5 31 32 2 35 36 2 35 36 2 35 36 3 15 3 15 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 21 22 21 22 15 40 15 40 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 102.3253 -144.1442 -22.1747 -48.7222 135.7197 -111.7484 12.7575 129.9092 -5.4647 175.6735 -172.3683 6.4479 174.5835 -66.4563 55.9427 -32.7236 -158.28 83.0595 91.0014 -34.555 -153.2155 40.4529 164.1502 -76.8972 -85.7104 37.9869 156.9394 58.5292 -62.7748 179.4149 177.273 55.9689 -61.8414 127.7424 -107.2837 10.4774 12.2119 137.1858 -105.0531 -110.7859 14.188 131.9491 -105.928 135.888 16.2515 12.2305 -105.9535 134.41 135.3377 17.1536 -102.4828 -32.729 -154.6364 83.6231 85.3911 -36.5162 -158.2567 -152.8354 85.2573 -36.4832 57.832 -64.3146 173.9031 -176.1105 61.7428 -60.0395 -62.1278 175.7255 53.9432 2.419 -176.4538 177.8795 -0.9933 176.0729 -3.3544 0.2806 -179.1467 -177.9237 1.3146 0.849 -179.9127 0.5842 -179.7315 179.9896 -0.3261 0.0201 179.7511 -179.2203 0.5107 175.6889 -4.6681 -3.1548 176.4881 -0.7364 179.535 179.5814 -0.1472 179.8299 -0.0585 0.1794 -179.709 -179.8144 -0.2034 -0.178 179.433 -0.046 -179.9822 179.8393 -0.0969 0.0437 179.8372 -179.5596 0.234 -0.0886 -179.9306 179.8476 0.0056 0.0898 179.9318 -179.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:20,25,23,24,18,17,21,22,15,14,8,9,10,11,7,19,6,13,12,16,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,22.1/rA:48OOOO1NCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s2s10;s1;s3s12;s12;s13;s2s4;s14;s15s17;s16;s3;s19;s19;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.139581 0.000000 2.834784 5.494236 0.000000 5.567755 2.345696 3.976677 0.000000 3.600680 3.000363 4.295829 3.755008 0.000000 1.497996 4.998065 2.881344 4.769705 2.469626 0.000000 2.530602 3.609105 2.826303 3.368375 1.487903 1.567764 0.000000 2.460228 5.317399 4.432066 5.718496 2.427114 1.553013 2.463428 0.000000 3.346138 4.401303 4.983425 5.212243 1.494829 2.454129 2.337412 1.562798 0.000000 4.694742 2.494484 4.986342 3.823186 1.481939 3.308321 2.522692 3.152522 2.475784 0.000000 5.499516 1.485058 4.962424 2.794182 2.539685 4.162772 3.084151 4.449380 3.868470 1.535138 0.000000 1.406469 6.970577 2.402280 5.982973 4.762422 2.513300 3.468673 3.702455 4.702500 5.726341 6.297184 0.000000 2.506980 6.753732 1.402594 5.360353 5.106354 3.127720 3.648863 4.589533 5.439304 5.913867 6.132906 1.431598 0.000000 2.398958 8.344640 3.698355 7.386864 5.975973 3.658912 4.788094 4.530080 5.665829 6.959707 7.639898 1.411556 2.450473 0.000000 3.776485 7.981810 2.490685 6.375341 6.508508 4.492748 5.043788 5.912433 6.840031 7.255303 7.364928 2.462479 1.414593 2.820384 0.000000 6.067101 1.397840 4.968069 1.264839 3.533431 5.163421 3.650211 5.810377 4.993327 3.482894 2.464530 6.717394 6.301482 8.114074 7.426823 0.000000 3.710645 9.366994 4.235637 8.152751 7.213122 4.883450 5.922693 5.872603 7.024477 8.134162 8.663190 2.459280 2.835726 1.413733 2.447778 9.014928 0.000000 4.243721 9.205344 3.766051 7.712363 7.437936 5.216808 6.025832 6.455104 7.527150 8.259133 8.539989 2.840991 2.454360 2.443149 1.414538 8.712237 1.411362 0.000000 7.081104 2.393758 6.086463 2.444522 4.533359 6.335141 4.771175 6.893796 5.868778 4.640742 3.774876 7.768732 7.380789 9.128848 8.472640 1.491901 10.029236 9.736588 0.000000 4.291578 5.695302 1.465690 3.729856 5.243814 4.238854 3.873196 5.770205 6.174006 5.741035 5.325707 3.749876 2.469045 4.913326 2.911044 4.921491 5.151100 4.321986 5.963772 0.000000 7.570186 3.697503 6.263021 2.888828 5.562690 7.040485 5.501389 7.795344 6.873025 5.847028 4.954468 8.076317 7.532579 9.399840 8.468358 2.496487 10.160619 9.742792 1.419184 5.900594 0.000000 7.852639 2.766422 7.244690 3.716451 4.907808 7.044479 5.509823 7.322481 6.082507 4.916303 4.244557 8.709223 8.489154 10.039557 9.662140 2.545863 11.046093 10.876109 1.418962 7.272410 2.457307 0.000000 8.711341 4.843112 7.531902 4.297600 6.691874 8.268907 6.727823 8.943544 7.905575 7.025914 6.204857 9.245405 8.744614 10.521778 9.647570 3.798252 11.277552 10.880651 2.450384 7.160422 1.409766 2.833280 0.000000 8.957380 4.176606 8.364284 4.890693 6.159181 8.272323 6.734534 8.535454 7.230205 6.274130 5.655135 9.802050 9.579304 11.095952 10.708696 3.829897 12.079967 11.904235 2.448201 8.324864 2.828711 1.410786 2.452141 0.000000 9.348128 5.035238 8.492827 5.125313 6.949891 8.822746 7.268719 9.277200 8.065075 7.209417 6.498946 10.047074 9.696217 11.319666 10.704999 4.318987 12.189153 11.909188 2.827695 8.278993 2.446724 2.449802 1.415623 1.415363 0.000000 2.115128 5.305646 2.714365 4.932044 3.175777 1.103985 2.243427 2.228232 3.330271 3.611596 4.258338 2.577297 2.917535 3.682466 4.144918 5.482433 4.723691 4.906913 6.791480 3.971384 7.479987 7.594086 8.785270 8.882533 9.417711 0.000000 3.203769 3.239279 2.412764 2.544823 2.157031 2.239822 1.095360 3.344104 3.305591 2.670939 2.666013 3.789703 3.552372 5.186842 4.842007 3.099108 6.144898 5.999923 4.387775 3.138252 5.044827 5.320494 6.371639 6.591432 7.044215 2.446710 0.000000 2.465410 4.045821 2.830637 3.507987 2.124831 2.164753 1.105105 3.060215 2.764465 3.408620 3.880045 3.365734 3.565281 4.637256 4.925986 3.796201 5.749222 5.867482 4.656153 3.846468 5.184471 5.426707 6.306386 6.506276 6.893535 2.996202 1.770197 0.000000 3.306411 5.483894 4.948562 6.079038 2.893681 2.195761 3.105422 1.105774 2.205584 3.088966 4.392958 4.357279 5.137900 5.135503 6.393031 6.155385 6.399308 6.938691 7.342159 6.207849 8.339241 7.734091 9.536734 9.013611 9.840695 2.384391 3.763212 3.921764 0.000000 2.445114 6.343609 4.943317 6.660391 3.379248 2.196464 3.312351 1.102132 2.243845 4.219522 5.540056 3.657734 4.807811 4.164927 6.040658 6.775565 5.549186 6.351036 7.782154 6.366434 8.618543 8.186299 9.712597 9.332052 10.038833 2.857551 4.251226 3.657447 1.789451 0.000000 4.375535 4.635576 6.014734 5.868670 2.154800 3.423568 3.318228 2.249309 1.103441 2.602086 4.101611 5.729531 6.489611 6.626247 7.882790 5.467279 7.999044 8.547796 6.272471 7.165023 7.406576 6.263817 8.376783 7.387775 8.370173 4.163244 4.176963 3.807374 2.478526 2.807104 0.000000 3.313059 4.898077 5.180509 5.530341 2.121408 2.890342 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2.243858 4.219421 5.541050 3.657499 4.807950 4.164120 6.040582 6.774377 5.548384 6.350547 7.779156 6.367037 8.614293 8.183412 9.707344 9.327978 10.033693 2.857090 4.251328 3.658917 1.789483 0.000000 4.374675 4.633942 6.015515 5.862924 2.154801 3.423620 3.318320 2.249314 1.103443 2.602114 4.101265 5.728975 6.489789 6.625138 7.882926 5.463817 7.998117 8.547409 6.267860 7.166175 7.401145 6.259579 8.370839 7.382895 8.364488 4.163942 4.176816 3.807852 2.478745 2.806862 0.000000 3.311235 4.896814 5.179540 5.525544 2.121402 2.889716 2.697588 2.199693 1.106209 3.381662 4.637276 4.703022 5.535887 5.571022 6.917038 5.289723 6.946111 7.526150 5.954368 6.392328 6.831739 6.132907 7.744528 7.136745 7.882570 3.930399 3.757741 2.670168 3.090893 2.464111 1.791494 0.000000 4.650355 3.420670 5.031419 4.495703 2.194794 3.165289 2.887184 2.916052 2.772929 1.124150 2.126686 5.592383 5.821625 6.744224 7.106673 4.369162 7.886242 8.039693 5.640862 5.853855 6.801161 5.987081 8.036393 7.361732 8.281472 3.188844 2.989835 3.929717 2.488257 3.982407 2.842893 3.832785 0.000000 5.505631 2.752341 6.047296 4.564756 2.094659 4.178785 3.435994 3.680710 2.705134 1.106381 2.162714 6.646484 6.941637 7.822172 8.305207 3.956365 9.057438 9.267042 4.874908 6.810886 6.194727 4.827942 7.240639 6.114748 7.208090 4.576680 3.710042 4.185034 3.560126 4.649147 2.389982 3.546171 1.789280 0.000000 5.146146 2.112438 4.140206 2.289581 2.882096 3.877800 2.863067 4.520240 4.244570 2.208551 1.103371 5.728729 5.367720 7.097084 6.510123 2.498759 7.999627 7.742354 3.974418 4.362576 4.919684 4.761113 6.273868 6.150404 6.796685 3.784272 2.105495 3.670114 4.496508 5.596757 4.695517 4.982025 2.499404 3.102985 0.000000 6.438285 2.073108 5.880257 3.594101 3.467518 5.030867 4.114349 5.171571 4.639586 2.165590 1.103718 7.214189 7.034006 8.528646 8.217781 3.198576 9.532468 9.391080 4.388019 6.161773 5.610743 4.687726 6.804537 6.067443 6.999124 4.996915 3.680332 4.964322 4.909911 6.267040 4.668964 5.497471 2.437153 2.446419 1.801508 0.000000 2.567483 8.703878 4.550718 7.995410 6.086686 3.850123 5.094092 4.353672 5.508073 7.119818 7.991450 2.149921 3.430403 1.094730 3.914807 8.591948 2.192989 3.445042 9.567661 5.860409 9.925762 10.359087 11.006674 11.398295 11.700201 4.032254 5.678977 4.943618 4.978439 3.740508 6.381216 5.335412 6.889558 7.873682 7.575019 8.864851 0.000000 4.677005 8.116854 2.759557 6.303316 7.021983 5.211980 5.546120 6.701835 7.539071 7.660887 7.557181 3.455853 2.178538 3.914961 1.094589 7.446880 3.436963 2.175441 8.468140 2.589322 8.343176 9.741407 9.515880 10.760427 10.662029 4.789428 5.144426 5.444614 7.133030 6.946790 8.578385 7.661860 7.539287 8.740127 6.607388 8.361510 5.009367 0.000000 4.574266 10.408262 5.330082 9.244091 8.142066 5.792095 6.910031 6.626969 7.822143 9.081913 9.687664 3.446314 3.930676 2.176481 3.443152 10.081428 1.094990 2.181268 11.073877 6.224428 11.198198 12.062644 12.284137 13.075558 13.180993 5.650672 7.194770 6.720067 7.130055 6.163673 8.753923 7.698058 8.797583 9.967643 9.048335 10.542099 2.528400 4.344955 0.000000 5.338864 10.149797 4.658848 8.545599 8.496854 6.290514 7.068326 7.533445 8.617917 9.282610 9.491991 3.936299 3.442458 3.439509 2.174642 9.597112 2.180937 1.095323 10.600499 4.972119 10.517661 11.787132 11.631171 12.788432 12.719821 5.923594 6.973748 6.900554 7.980954 7.419029 9.637036 8.617856 9.042295 10.306402 8.639675 10.313157 4.359244 2.496863 2.520866 0.000000 4.675746 4.785343 2.043445 2.701637 4.817048 4.354475 3.616979 5.792702 5.949975 5.193524 4.566281 4.436771 3.332631 5.719338 3.978262 3.926558 6.118634 5.382583 4.964538 1.101096 4.922914 6.299035 6.224577 7.358860 7.329838 4.185121 2.714642 3.637623 6.205753 6.525927 6.876313 6.210662 5.439528 6.220030 3.608095 5.384149 6.581791 3.687158 7.205295 6.066742 0.000000 4.881828 6.281436 2.134227 4.392661 5.914831 4.741541 4.582884 6.255207 6.824373 6.218108 5.737440 4.185671 2.834249 5.226022 2.935206 5.608676 5.285384 4.307285 6.742972 1.107775 6.715571 8.057482 8.002737 9.155682 9.134443 4.224686 3.783075 4.740663 6.534489 6.859319 7.770123 7.162650 6.158607 7.312692 4.685613 6.431172 6.223059 2.382759 6.321426 4.817075 1.811273 0.000000 4.735402 6.428577 2.130497 4.329211 5.978432 4.967759 4.584459 6.501284 6.853400 6.630115 6.234728 4.059532 2.757034 5.065958 2.871315 5.496416 5.127866 4.192824 6.331286 1.107156 6.036077 7.669193 7.170084 8.587358 8.371955 4.830402 3.974721 4.308776 7.054013 6.992362 7.889317 6.916226 6.826798 7.664120 5.314533 7.111185 6.047270 2.403383 6.150372 4.719251 1.809043 1.809992 0.000000 7.235736 4.037773 5.601546 2.543446 5.674020 6.795749 5.330376 7.741568 7.012315 6.010368 5.067100 7.565396 6.870058 8.877923 7.689225 2.669617 9.521474 8.989813 2.168561 5.058908 1.094925 3.440045 2.188881 3.923439 3.448116 7.139758 4.745298 4.991166 8.294922 8.552006 7.668764 7.001112 6.863400 6.536329 4.792171 5.780738 9.502134 7.470210 10.568786 9.702975 4.097535 5.847553 5.113918 0.000000 7.755153 2.400397 7.408835 4.014970 4.495788 6.812530 5.355916 6.888993 5.587891 4.311536 3.778158 8.722502 8.622608 10.042522 9.870263 2.758478 11.130237 11.052005 2.172154 7.589185 3.441775 1.093119 3.926313 2.185674 3.447100 7.359746 5.260059 5.434644 7.198017 7.775071 5.601819 5.751612 5.371617 4.029898 4.510807 4.093528 10.288577 10.023225 12.133682 12.006318 6.639340 8.320678 8.103468 4.330983 0.000000 9.251106 5.820095 7.914719 4.956462 7.551123 8.936374 7.434830 9.715280 8.749391 7.960972 7.121728 9.665309 9.078867 10.896885 9.861046 4.670136 11.549860 11.076173 3.443234 7.413454 2.174760 3.928685 1.095349 3.444802 2.180978 9.433713 7.046022 6.926642 10.353660 10.444195 9.290645 8.539584 8.944966 8.245869 7.080818 7.747789 11.437185 9.654243 12.542174 11.755962 6.535358 8.248476 7.271351 2.526109 5.021653 0.000000 9.660896 4.820050 9.283360 5.848306 6.702763 8.944971 7.448978 9.043532 7.646456 6.759997 6.260893 10.595661 10.469619 11.865482 11.645352 4.716660 12.910337 12.810034 3.441087 9.328581 3.924163 2.174541 3.444306 1.095410 2.179879 9.597390 7.399337 7.250472 9.489252 9.811674 7.662267 7.541519 7.848556 6.429110 6.887147 6.574163 12.097986 11.745907 13.888629 13.723104 8.369413 10.155646 9.616968 5.018832 2.520333 4.349174 0.000000 10.295325 6.103964 9.486302 6.195625 7.955633 9.832471 8.290660 10.256499 9.005189 8.249147 7.574767 10.993906 10.657257 12.233478 11.637823 5.414585 13.090016 12.816927 3.923617 9.253932 3.439170 3.441648 2.180751 2.180526 1.095910 10.462056 8.104763 7.858091 10.847989 10.978569 9.281352 8.761561 9.334096 8.196061 7.891510 8.050410 12.600203 11.586572 14.065642 13.610671 8.324699 10.122208 9.274844 4.356425 4.353771 2.511754 2.510101 0.000000 0.3670256 0.1043225 0.0904657 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 19306 NPrTT= 98497 LenC2= 15946 LenP2D= 48572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1129.69479738069 -1129.81829798389 -0.123500603202 -1129.88907808772 -0.070780103822 -1129.18910936929 0.699968718432 -1130.01028884956 -0.821179480280 -1130.05430842147 -0.044019571903 -1130.07280793784 -0.018499516371 -1130.07376877165 -0.000960833807 -1130.07382877096 -0.000059999317 -1130.07384547387 -0.000016702907 -1130.07393149029 -0.000086016424 -1130.07393892870 -0.000007438402 -1130.07393597937 0.000002949330 -1130.07393925850 -0.000003279135 -1130.07393938874 -0.000000130242 -1130.07393938992 -0.000000001174 -1130.07393938996 -0.000000000040 -1130.07393939001 -0.000000000050 -1130.07393939 18 1.124493024737e+03 -6.900129373341e+03 2.513773491331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -5.54013770e-01 3.68831443e-01 -5.97539795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 6 6 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 1 -0.000010287 0.000023441 0.000014103 0.000155062 -0.001227910 -0.000175385 0.000057149 -0.000024800 0.000012449 -0.004133948 0.004243106 0.003174288 -0.000007404 0.000009185 0.000002925 -0.000008198 0.000016872 0.000006752 -0.000002103 -0.000007673 -0.000010981 -0.000001704 0.000001080 0.000004102 -0.000000613 0.000008566 0.000001100 0.000005315 -0.000016929 0.000033146 0.000105855 -0.000043322 -0.000046123 0.000023229 -0.000017107 0.000005215 -0.000033723 -0.000013268 -0.000030482 0.000000557 -0.000000446 0.000000941 -0.000001624 -0.000002804 -0.000003003 0.003412003 -0.002834454 -0.002595828 -0.000001509 -0.000004983 -0.000003674 -0.000005063 0.000003787 0.000002027 0.000541111 -0.000092823 -0.000400384 -0.000023409 -0.000007769 -0.000016912 -0.000030611 -0.000163054 0.000002760 -0.000068020 0.000132836 0.000068565 0.000047053 -0.000014420 -0.000040163 0.000054637 0.000058256 -0.000036192 -0.000022550 -0.000021267 0.000013480 0.000000873 -0.000001691 0.000003218 -0.000007582 -0.000001773 0.000016415 -0.000007530 0.000003014 -0.000012628 0.000000170 0.000001594 0.000000831 0.000000751 -0.000000423 0.000001418 0.000001218 0.000004397 0.000005733 -0.000000777 -0.000002796 -0.000002222 -0.000011614 -0.000005927 -0.000010265 0.000004713 0.000013105 0.000006882 -0.000027207 -0.000036791 0.000007116 -0.000016029 0.000004761 0.000001921 0.000001005 -0.000002376 0.000001697 -0.000002544 0.000000460 0.000000056 -0.000000117 -0.000003067 -0.000000067 -0.000000694 -0.000001967 -0.000000887 0.000005200 -0.000003064 0.000003104 0.000008145 0.000000663 -0.000003329 -0.000000308 0.000000685 0.000001445 -0.000003678 0.000020737 0.000003168 -0.000014818 -0.000007534 0.000013398 0.000006203 0.000007987 -0.000007311 0.000012752 0.000003435 -0.000009766 0.000000664 0.000002472 -0.000002651 0.004243106 0.000715440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.07395845423 -1130.07397599819 -0.000017543965 -1130.07397579262 0.000000205576 -1130.07397609751 -0.000000304892 -1130.07397612773 -0.000000030218 -1130.07397613975 -0.000000012026 -1130.07397614024 -0.000000000493 -1130.07397614025 -0.000000000009 -1130.07397614026 -0.000000000006 -1130.07397614 9 1.124511969497e+03 -6.900406608324e+03 2.513898578562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 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-0.000001807 -0.000000939 -0.000000879 -0.000002143 -0.000000460 -0.000001461 -0.000002188 0.000000207 -0.000005025 -0.000002978 -0.000007110 -0.000000680 0.000001587 -0.000000563 -0.000000476 0.000000418 -0.000001991 -0.000003300 -0.000001960 -0.000002323 0.000000843 0.000003329 0.000001731 0.000000451 0.000002530 -0.000003242 0.000002807 0.000002947 -0.000002381 -0.000000389 0.000002052 -0.000002075 318.2182999999998 AuxInfo=1/0/N:20,25,23,24,18,17,21,22,15,14,8,9,10,11,7,19,6,13,12,16,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,22.1/rA:48OOOO1NCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s2s10;s1;s3s12;s12;s13;s2s4;s14;s15s17;s16;s3;s19;s19;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000211402 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:20,25,23,24,18,17,21,22,15,14,8,9,10,11,7,19,6,13,12,16,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,22.1/rA:48OOOO1NCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s2s10;s1;s3s12;s12;s13;s2s4;s14;s15s17;s16;s3;s19;s19;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28549.inp" -scrdir="/scratch/" chk=000211402-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000055 0.104836 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.9221529895 296 692 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 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4.165082 3.085192 4.450381 3.868529 1.535161 0.000000 1.406514 6.973485 2.402225 5.988370 4.762422 2.513444 3.468979 3.702412 4.701801 5.727284 6.300472 0.000000 2.507010 6.758205 1.402561 5.368427 5.106926 3.128293 3.649361 4.589978 5.439166 5.915786 6.137496 1.431615 0.000000 2.399036 8.347215 3.698304 7.392455 5.975706 3.658723 4.788337 4.529576 5.664737 6.960219 7.642879 1.411558 2.450477 0.000000 3.776531 7.986934 2.490682 6.385187 6.509125 4.493201 5.044290 5.912761 6.839839 7.257386 7.369988 2.462502 1.414591 2.820397 0.000000 6.067344 1.396901 4.972422 1.259405 3.531039 5.163845 3.649915 5.809041 4.990525 3.481031 2.463174 6.719438 6.305282 8.115993 7.431610 0.000000 3.710717 9.370431 4.235597 8.160207 7.213057 4.883366 5.923016 5.872204 7.023518 8.135072 8.666879 2.459286 2.835720 1.413736 2.447782 9.017942 0.000000 4.243771 9.209887 3.766025 7.721630 7.438238 5.216975 6.026249 6.455053 7.526566 8.260714 8.544567 2.840994 2.454344 2.443146 1.414535 8.716497 1.411357 0.000000 7.078846 2.393388 6.088221 2.439571 4.530257 6.333796 4.769581 6.890953 5.864619 4.639112 3.774021 7.768120 7.381935 9.128026 8.474816 1.491635 10.029477 9.738166 0.000000 4.291527 5.701908 1.465684 3.741722 5.245135 4.239719 3.873852 5.771119 6.174641 5.744114 5.331651 3.749854 2.469005 4.913316 2.911028 4.927944 5.151096 4.321981 5.967857 0.000000 7.566197 3.696955 6.262461 2.885792 5.558529 7.037571 5.498245 7.791263 6.867784 5.844628 4.953089 8.073850 7.531668 9.397331 8.468603 2.496291 10.159169 9.742598 1.419243 5.902396 0.000000 7.850397 2.766841 7.246792 3.711163 4.905809 7.043656 5.509183 7.320067 6.078864 4.916036 4.244879 8.708506 8.490324 10.038334 9.664161 2.545723 11.045841 10.877314 1.419039 7.276765 2.457411 0.000000 8.705971 4.842777 7.530049 4.294462 6.687600 8.265207 6.724316 8.938745 7.899752 7.023786 6.203805 9.241358 8.742150 10.517470 9.646111 3.797998 11.274180 10.878597 2.450402 7.160906 1.409725 2.833339 0.000000 8.953556 4.176983 8.364837 4.885703 6.156703 8.270397 6.733068 8.532081 7.225760 6.273777 5.655432 9.799616 9.578792 11.092874 10.708990 3.829675 12.077794 11.903599 2.448224 8.327786 2.828762 1.410742 2.452212 0.000000 9.342915 5.035291 8.491671 5.121165 6.946356 8.819552 7.265996 9.272750 8.059620 7.208182 6.498617 10.043162 9.694103 11.315202 10.703740 4.318733 12.185567 11.907078 2.827708 8.280246 2.446717 2.449806 1.415651 1.415406 0.000000 2.115157 5.309198 2.716063 4.935357 3.176510 1.103993 2.243510 2.228230 3.330580 3.613211 4.262253 2.577440 2.918517 3.681994 4.145666 5.484587 4.723390 4.907098 6.792015 3.972997 7.478890 7.595257 8.783480 8.882681 9.416563 0.000000 3.204529 3.242063 2.414972 2.546598 2.156990 2.239909 1.095357 3.343739 3.305493 2.670607 2.667359 3.790948 3.554151 5.187942 4.843805 3.101019 6.146227 6.001518 4.388669 3.140532 5.044247 5.322297 6.370880 6.592589 7.044291 2.446731 0.000000 2.465437 4.046037 2.828841 3.505983 2.124861 2.164809 1.105077 3.060921 2.765038 3.408439 3.880079 3.365414 3.564247 4.637372 4.925031 3.794569 5.749134 5.866939 4.652799 3.844645 5.179198 5.424385 6.300579 6.502905 6.888621 2.995905 1.770127 0.000000 3.306738 5.483693 4.949866 6.076637 2.893125 2.195731 3.104799 1.105779 2.205539 3.088297 4.393467 4.357802 5.138935 5.135603 6.394024 6.153669 6.399564 6.939329 7.339353 6.209169 8.335361 7.731877 9.532376 9.010692 9.836796 2.384558 3.761883 3.921830 0.000000 2.445179 6.343833 4.943870 6.659306 3.379368 2.196456 3.312808 1.102131 2.243859 4.219421 5.541049 3.657500 4.807950 4.164120 6.040582 6.774378 5.548384 6.350547 7.779156 6.367037 8.614294 8.183413 9.707344 9.327978 10.033694 2.857090 4.251328 3.658918 1.789482 0.000000 4.374674 4.633942 6.015515 5.862924 2.154801 3.423619 3.318320 2.249314 1.103442 2.602114 4.101265 5.728974 6.489788 6.625138 7.882925 5.463817 7.998117 8.547409 6.267860 7.166174 7.401145 6.259579 8.370839 7.382895 8.364489 4.163942 4.176816 3.807852 2.478745 2.806862 0.000000 3.311235 4.896814 5.179540 5.525544 2.121402 2.889717 2.697589 2.199693 1.106209 3.381662 4.637276 4.703023 5.535887 5.571023 6.917038 5.289724 6.946112 7.526151 5.954368 6.392328 6.831739 6.132907 7.744527 7.136745 7.882570 3.930400 3.757741 2.670169 3.090893 2.464112 1.791493 0.000000 4.650355 3.420670 5.031419 4.495703 2.194794 3.165289 2.887185 2.916053 2.772929 1.124150 2.126686 5.592383 5.821625 6.744223 7.106672 4.369162 7.886241 8.039693 5.640862 5.853854 6.801161 5.987081 8.036393 7.361732 8.281472 3.188844 2.989835 3.929717 2.488258 3.982407 2.842893 3.832786 0.000000 5.505630 2.752341 6.047295 4.564755 2.094658 4.178784 3.435993 3.680710 2.705132 1.106380 2.162714 6.646484 6.941637 7.822171 8.305206 3.956365 9.057437 9.267041 4.874907 6.810885 6.194727 4.827942 7.240638 6.114748 7.208090 4.576679 3.710042 4.185033 3.560126 4.649147 2.389982 3.546170 1.789280 0.000000 5.146146 2.112439 4.140206 2.289581 2.882096 3.877800 2.863068 4.520240 4.244570 2.208551 1.103371 5.728729 5.367720 7.097084 6.510122 2.498759 7.999627 7.742354 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3.332631 5.719338 3.978262 3.926559 6.118634 5.382583 4.964538 1.101096 4.922914 6.299035 6.224577 7.358861 7.329838 4.185120 2.714643 3.637623 6.205753 6.525927 6.876313 6.210663 5.439528 6.220030 3.608095 5.384148 6.581792 3.687158 7.205296 6.066743 0.000000 4.881827 6.281436 2.134227 4.392661 5.914831 4.741541 4.582883 6.255206 6.824372 6.218108 5.737440 4.185671 2.834249 5.226021 2.935205 5.608675 5.285384 4.307285 6.742971 1.107775 6.715570 8.057482 8.002736 9.155682 9.134443 4.224685 3.783075 4.740662 6.534489 6.859319 7.770122 7.162650 6.158606 7.312691 4.685613 6.431172 6.223059 2.382759 6.321426 4.817075 1.811272 0.000000 4.735401 6.428577 2.130497 4.329211 5.978432 4.967759 4.584458 6.501284 6.853400 6.630114 6.234728 4.059531 2.757033 5.065958 2.871314 5.496416 5.127865 4.192824 6.331286 1.107155 6.036077 7.669193 7.170084 8.587358 8.371956 4.830401 3.974721 4.308775 7.054013 6.992361 7.889316 6.916226 6.826797 7.664119 5.314533 7.111185 6.047270 2.403383 6.150372 4.719251 1.809043 1.809991 0.000000 7.235735 4.037773 5.601545 2.543447 5.674019 6.795748 5.330375 7.741568 7.012315 6.010368 5.067100 7.565395 6.870057 8.877922 7.689224 2.669617 9.521473 8.989812 2.168561 5.058908 1.094925 3.440045 2.188881 3.923439 3.448116 7.139757 4.745298 4.991165 8.294923 8.552006 7.668764 7.001111 6.863400 6.536329 4.792172 5.780737 9.502134 7.470210 10.568785 9.702975 4.097535 5.847553 5.113918 0.000000 7.755153 2.400397 7.408834 4.014970 4.495787 6.812530 5.355915 6.888993 5.587890 4.311536 3.778158 8.722502 8.622607 10.042522 9.870262 2.758477 11.130236 11.052004 2.172155 7.589185 3.441775 1.093119 3.926313 2.185674 3.447100 7.359745 5.260059 5.434643 7.198017 7.775071 5.601819 5.751612 5.371617 4.029898 4.510806 4.093528 10.288577 10.023225 12.133682 12.006318 6.639340 8.320677 8.103468 4.330983 0.000000 9.251105 5.820095 7.914718 4.956462 7.551123 8.936373 7.434830 9.715280 8.749391 7.960972 7.121728 9.665309 9.078867 10.896884 9.861046 4.670135 11.549860 11.076173 3.443234 7.413453 2.174760 3.928685 1.095349 3.444802 2.180978 9.433713 7.046022 6.926641 10.353660 10.444195 9.290645 8.539584 8.944966 8.245868 7.080818 7.747789 11.437185 9.654243 12.542174 11.755962 6.535358 8.248475 7.271351 2.526109 5.021653 0.000000 9.660896 4.820050 9.283360 5.848306 6.702763 8.944971 7.448978 9.043533 7.646455 6.759997 6.260893 10.595661 10.469619 11.865482 11.645351 4.716660 12.910337 12.810034 3.441088 9.328581 3.924163 2.174541 3.444306 1.095410 2.179879 9.597390 7.399337 7.250471 9.489252 9.811674 7.662267 7.541518 7.848556 6.429110 6.887148 6.574163 12.097986 11.745908 13.888629 13.723105 8.369414 10.155646 9.616968 5.018832 2.520333 4.349175 0.000000 10.295325 6.103964 9.486302 6.195625 7.955633 9.832471 8.290660 10.256499 9.005189 8.249147 7.574767 10.993906 10.657257 12.233478 11.637823 5.414585 13.090016 12.816926 3.923618 9.253932 3.439170 3.441648 2.180751 2.180526 1.095910 10.462055 8.104763 7.858091 10.847989 10.978569 9.281352 8.761561 9.334096 8.196060 7.891511 8.050410 12.600203 11.586573 14.065642 13.610671 8.324699 10.122208 9.274844 4.356425 4.353771 2.511754 2.510101 0.000000 C20H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:20,25,23,24,18,17,21,22,15,14,8,9,10,11,7,19,6,13,12,16,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,22.1/rA:48OOOO1NCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s2s10;s1;s3s12;s12;s13;s2s4;s14;s15s17;s16;s3;s19;s19;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670256 0.1043225 0.0904657 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= 19306 NPrTT= 98497 LenC2= 15946 LenP2D= 48572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1129.69556210654 -1129.81954578830 -0.123983681764 -1129.89499831937 -0.075452531071 -1129.17871546775 0.716282851619 -1130.00865212454 -0.829936656785 -1130.05688920962 -0.048237085086 -1130.07305633757 -0.016167127944 -1130.07396622622 -0.000909888653 -1130.07402648866 -0.000060262434 -1130.07404239302 -0.000015904360 -1130.07396908739 0.000073305622 -1130.07397673644 -0.000007649047 -1130.07397413920 0.000002597238 -1130.07397704075 -0.000002901545 -1130.07397715420 -0.000000113446 -1130.07397715558 -0.000000001389 -1130.07397715576 -0.000000000179 -1130.07397715585 -0.000000000091 -1130.07397716 18 1.124511862418e+03 -6.900406194245e+03 2.513898201681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.73D+02 9.86D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.68D+02 2.39D+00. 144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 6.26D-01 6.53D-02. 144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.65D-04 9.88D-04. 94 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.23D-08 1.96D-05. 5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.27D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.77D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.004 9.515 244.098 -13.405 -4.883 168.174 481.376 44.077 460.182 -37.430 -25.548 304.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8167.100S 2017-12-11T18:56:53.000+01:00 -18.80241 -18.78745 -18.76778 -18.75752 -13.98262 -10.02825 -9.95908 -9.95503 -9.95215 -9.94455 -9.94302 -9.92784 -9.92686 -9.91868 -9.91543 -9.91524 -9.91500 -9.91477 -9.91235 -9.90162 -9.89875 -9.89626 -9.89588 -9.89555 -9.88922 -1.00309 -0.96651 -0.93754 -0.92685 -0.84269 -0.78662 -0.76542 -0.71910 -0.69942 -0.68373 -0.67864 -0.67511 -0.65627 -0.64318 -0.62170 -0.60166 -0.56627 -0.55225 -0.54285 -0.53904 -0.51947 -0.50988 -0.49401 -0.48210 -0.47634 -0.45539 -0.44926 -0.43940 -0.42487 -0.41730 -0.41478 -0.40817 -0.40627 -0.40238 -0.39748 -0.39301 -0.38745 -0.38282 -0.38123 -0.37667 -0.36602 -0.35877 -0.35409 -0.34429 -0.33182 -0.33130 -0.32624 -0.32090 -0.31523 -0.31259 -0.30923 -0.30610 -0.30236 -0.30150 -0.28828 -0.27974 -0.26920 -0.26609 -0.25204 -0.23778 -0.23518 -0.23429 -0.22998 -0.20382 -0.17562 -0.15821 -0.08490 -0.04451 -0.02692 -0.01901 0.00402 0.03626 0.05158 0.06238 0.07880 0.08766 0.09921 0.10184 0.10363 0.10420 0.10728 0.11150 0.11803 0.11864 0.12644 0.13110 0.13893 0.14157 0.14598 0.15033 0.15310 0.15395 0.15857 0.15982 0.16228 0.16618 0.16871 0.17406 0.18115 0.18239 0.18676 0.19542 0.20050 0.20666 0.20752 0.21012 0.22296 0.22570 0.22958 0.23803 0.23984 0.24974 0.25813 0.26084 0.26160 0.26376 0.26959 0.27427 0.27951 0.28434 0.28772 0.28870 0.29339 0.29632 0.30655 0.31575 0.32013 0.32772 0.33094 0.33253 0.34129 0.34398 0.34672 0.35074 0.35391 0.36061 0.36433 0.36556 0.36900 0.38202 0.38364 0.38433 0.38784 0.39029 0.39266 0.40106 0.40603 0.40727 0.41413 0.41940 0.42067 0.42524 0.42620 0.43536 0.43779 0.44508 0.44850 0.45385 0.46380 0.46491 0.46619 0.47613 0.48229 0.48949 0.49323 0.50526 0.52188 0.52850 0.53678 0.55242 0.57470 0.59005 0.59888 0.61426 0.61696 0.62159 0.62821 0.64176 0.64900 0.65418 0.65712 0.68460 0.69667 0.71062 0.71276 0.72320 0.74858 0.77709 0.80115 0.82346 0.82828 0.84910 0.86588 0.87293 0.88996 0.89666 0.89956 0.91020 0.91463 0.92054 0.92452 0.93309 0.94755 0.95474 0.95808 0.96880 0.97778 0.99689 1.00597 1.01405 1.01607 1.02531 1.04481 1.05406 1.05851 1.06351 1.08106 1.10262 1.11507 1.12301 1.13519 1.13582 1.14345 1.15965 1.16682 1.17953 1.21351 1.22153 1.24631 1.25328 1.27392 1.27723 1.29500 1.32150 1.33415 1.36186 1.39681 1.42123 1.47290 1.48315 1.50289 1.54822 1.73589 1.79148 1.79642 1.80333 22.26910 22.28203 22.47833 22.48561 22.52018 22.52862 22.54732 22.54820 22.58434 22.58666 22.60157 22.62284 22.64566 22.65753 22.66235 22.67387 22.67610 22.69307 22.76630 22.77902 31.55126 41.52857 41.56866 41.57655 41.58619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N C C 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 H -0.308111 -0.273115 -0.292180 -0.290400 -0.069480 -0.001085 -0.439380 -0.513899 -0.422747 -0.307947 -0.332171 0.217028 0.232042 -0.345435 -0.338667 0.232655 -0.228429 -0.247999 0.230908 -0.554315 -0.345127 -0.332910 -0.219345 -0.217526 -0.222571 0.232058 0.251764 0.250704 0.216285 0.247607 0.222497 0.227112 0.176558 0.221380 0.239144 0.221963 0.247645 0.237780 0.225896 0.222869 0.282512 0.214122 0.222294 0.264908 0.270757 0.232060 0.230642 0.231649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.308111 -0.273115 -0.292180 -0.290400 -0.069480 0.230973 0.063089 -0.050007 0.026862 0.089991 0.128936 0.217028 0.232042 -0.097789 -0.100887 0.232655 -0.002534 -0.025130 0.230908 0.164613 -0.080219 -0.062154 0.012715 0.013116 0.009078 0.00000 5.22522622e-01 1.51011824e-01 7.00047696e-01 2.95004091e+02 9.51491883e+00 2.44097681e+02 -1.34045425e+01 -4.88250701e+00 1.68173813e+02 -19.8236 -4.7829 0.0007 0.0008 0.0010 4.0105 6.2485 13.4186 25.4729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.2576 13.2929 25.1411 27.5586 28.5733 59.1943 74.4991 85.2578 93.9854 112.0946 128.0099 148.0284 168.5100 184.8934 205.2186 225.5494 258.3356 266.7620 291.3440 309.2103 328.7161 342.9588 354.7510 370.9761 403.7078 411.4351 438.5661 458.9768 463.1376 503.5162 523.6518 536.4592 551.3325 589.0749 603.8549 614.1209 649.7025 656.6252 677.4064 700.0865 701.8695 726.6722 746.5386 751.5094 777.0486 792.2338 795.4479 834.9549 838.8133 848.4700 856.8085 863.8071 900.0427 919.2481 939.5582 944.3332 954.1158 961.4836 962.5270 981.8222 990.5895 995.4896 998.4195 1007.7515 1021.4372 1033.0358 1036.2260 1050.6813 1059.6075 1063.1309 1086.6676 1098.6264 1100.0405 1113.0141 1148.0941 1158.1910 1161.9660 1166.3494 1173.7150 1181.1534 1190.4700 1197.2219 1231.1991 1242.3786 1244.4086 1252.2788 1257.2348 1260.6726 1282.0194 1289.2404 1306.3858 1314.0707 1322.6066 1338.7335 1367.9302 1371.7556 1378.4153 1390.1814 1428.0449 1437.8780 1444.3555 1450.9915 1452.1463 1461.5275 1468.8967 1472.5753 1476.3294 1477.9713 1481.0349 1483.2081 1583.2382 1585.0010 1599.6664 1610.5791 1616.0205 2816.0944 2957.2734 2999.7994 3007.4774 3017.9873 3023.2748 3029.1146 3038.9845 3047.5775 3074.6263 3093.1013 3094.6338 3115.7352 3129.3904 3132.0067 3142.4945 3146.2952 3155.5092 3155.7649 3158.9564 3167.6703 3171.8204 3181.8383 3.8787 5.5472 4.4559 4.3471 5.1715 4.4705 6.7871 3.3394 4.0054 3.3557 5.1581 4.1972 3.9997 4.3992 3.8928 2.7492 1.5168 3.7720 3.0732 3.1347 3.0034 3.5199 4.2166 2.5039 2.8212 2.4935 3.6495 3.2602 5.1902 3.5799 6.0462 3.2250 4.0464 4.3748 3.5584 6.4304 2.6428 6.1798 5.0192 1.6451 3.9378 4.0191 2.2243 1.6170 4.5206 3.8473 2.3177 2.9645 1.4712 2.8950 3.1245 1.2455 2.3641 1.3716 2.5430 3.3747 1.4319 2.2817 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