Gaussian 09 GINC-KIMIK2033 CBGUSER 000146675 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 1 1 AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,5,8,11,9,6,7,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4/rA:42N4NCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3080.inp" -scrdir="/scratch/" chk=000146675.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146675 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 3 7 23 24 11 17 21 4 5 22 6 8 9 12 7 13 15 10 14 10 16 11 20 25 26 27 18 28 29 30 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 1.5216 1.4558 1.0289 1.0283 1.4283 1.3924 1.4668 1.5211 1.5198 1.1001 1.4655 1.3466 1.3588 1.5098 1.3964 1.3861 1.3837 1.4826 1.506 1.5047 1.4574 1.3715 1.5157 1.092 1.0958 1.0945 1.4003 1.0845 1.0938 1.0952 1.0948 1.3936 1.0841 1.3383 1.0818 1.0844 1.4042 1.0869 1.0865 1.0924 1.0949 1.0943 1.0954 1.0951 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 23 11 11 17 1 1 1 4 4 5 3 3 6 3 3 9 4 4 7 1 1 6 4 4 10 5 5 10 8 8 9 2 2 10 5 5 5 25 25 26 6 6 18 8 8 8 29 29 30 7 7 19 9 9 17 2 2 16 13 13 19 15 15 18 11 11 11 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 21 21 21 21 21 21 7 23 24 23 24 24 17 21 21 4 5 22 5 22 22 6 8 8 9 12 12 7 13 13 6 15 15 10 14 14 10 16 16 9 11 11 10 20 20 25 26 27 26 27 27 18 28 28 29 30 31 30 31 31 19 32 32 17 33 33 16 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 103.3504 112.484 112.5962 108.5032 110.73 109.0126 118.9893 122.1023 118.8025 105.1409 115.5046 104.6566 113.8702 108.8317 108.3077 105.0434 123.0108 131.2459 120.0126 114.5266 125.2719 108.5938 132.0285 119.3385 112.2876 124.6646 123.0468 116.6939 122.769 119.503 118.7418 122.452 118.7013 118.4779 125.206 116.2815 121.5371 115.9458 122.5059 113.8602 110.0883 110.2752 106.0088 107.9585 108.435 118.7512 121.8516 119.3917 111.1864 111.8104 111.5961 108.9756 108.1878 104.8227 117.4452 121.7019 120.8522 117.4655 122.1247 120.3892 124.1943 115.0194 120.786 120.9019 119.5945 119.5024 120.4999 119.8748 119.6236 112.8042 111.1758 110.6915 104.1784 109.2317 108.4939 110.866 110.3709 112.2029 109.305 106.8628 107.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 24 24 24 3 3 23 23 24 24 17 17 21 21 11 11 21 21 11 11 11 17 17 17 1 1 5 5 22 22 1 1 4 4 22 22 3 3 8 8 3 3 6 6 3 3 12 12 3 3 3 9 9 9 4 4 13 13 4 4 7 7 1 1 6 6 4 4 14 14 4 4 4 10 10 10 5 5 16 16 5 5 10 10 8 8 9 9 2 2 2 10 10 10 6 6 28 28 7 7 32 32 9 9 33 33 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 17 17 17 17 21 21 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 4 5 22 4 5 22 4 5 22 6 15 6 15 6 15 10 20 10 20 16 34 16 34 40 41 42 40 41 42 6 8 6 8 6 8 9 12 9 12 9 12 7 13 7 13 10 14 10 14 10 16 10 16 25 26 27 25 26 27 1 15 1 15 18 28 18 28 19 32 19 32 9 11 9 11 29 30 31 29 30 31 8 11 8 11 17 33 17 33 2 20 2 20 37 38 39 37 38 39 19 35 19 35 18 36 18 36 2 34 2 34 15 36 15 36 22.4286 148.8395 -92.1798 -94.394 32.0169 150.9976 141.9542 -91.6349 27.3458 -14.5304 165.0997 105.0665 -75.3034 -135.3315 44.2985 -2.8657 178.3264 -179.0777 2.1144 7.2811 -172.5369 -176.3806 3.8014 52.2742 -68.9872 171.6729 -123.9446 114.794 -4.5459 -22.7616 148.6247 -150.1728 21.2135 88.9067 -99.707 -144.61 40.126 -22.7681 161.968 98.4446 -76.8193 14.3394 -163.3008 -156.0448 26.315 3.0852 -165.2079 171.9941 3.701 0.72 -175.5056 175.4409 -0.7846 160.8557 41.9839 -77.6235 -14.1205 -132.9922 107.4003 0.1977 -179.4393 178.1871 -1.4499 178.8476 -0.3025 1.4134 -177.7366 -179.054 0.6725 0.5376 -179.7359 -26.8491 155.3733 141.8456 -35.932 -89.7524 148.1925 31.1425 102.2698 -19.7854 -136.8354 25.1859 -156.8392 -158.4451 19.5298 160.3793 -17.9753 -15.8477 165.7977 167.7156 -13.5555 -10.1058 168.6232 158.8781 42.2736 -78.3865 -19.9171 -136.5217 102.8182 -0.5584 179.8336 178.613 -0.995 0.3601 179.8859 -179.3689 0.157 2.4671 -177.7248 -179.1483 0.6598 -0.3464 -179.8734 179.262 -0.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12685 LenP2D= 40794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00395 0.00478 0.00583 0.00629 0.00747 0.00926 0.01148 0.01264 0.01302 0.01353 0.01417 0.01571 0.01624 0.01634 0.01782 0.01876 0.01932 0.02035 0.02057 0.02098 0.02117 0.02129 0.02181 0.02198 0.02237 0.02284 0.02455 0.02494 0.02725 0.03362 0.04091 0.04647 0.06812 0.06894 0.06978 0.07001 0.07171 0.07291 0.07390 0.07435 0.07602 0.08741 0.11295 0.15156 0.15514 0.15916 0.15951 0.15994 0.15998 0.16003 0.16005 0.16011 0.16020 0.16030 0.16042 0.16077 0.16095 0.16119 0.16164 0.16313 0.16497 0.20372 0.21205 0.21826 0.22144 0.22597 0.23086 0.24451 0.24778 0.24813 0.24983 0.26116 0.26615 0.27963 0.30001 0.30611 0.31340 0.31756 0.31842 0.33107 0.33583 0.34019 0.34136 0.34180 0.34211 0.34252 0.34282 0.34323 0.34354 0.34372 0.34421 0.34593 0.34682 0.34890 0.35181 0.35218 0.35344 0.35507 0.35578 0.35678 0.35906 0.36700 0.37043 0.40194 0.42251 0.42679 0.42902 0.43138 0.44303 0.44606 0.45760 0.46206 0.47040 0.48266 0.51533 0.52479 0.57007 0.58106 0.61350 RFO step: Lambda=-1.56345600D-06. 1 2 3 0.00224973 0.00000509 0.00000000 0.00000734 0.00000602 0.00000602 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 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 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 5.80405 2.63643 1.92072 1.92268 2.61308 2.63145 2.82394 2.71194 2.63862 2.06972 2.81927 2.68668 2.71350 2.86567 2.71746 2.68896 2.69523 2.74772 2.87834 2.76702 2.70189 2.73431 2.85866 2.08970 2.08114 2.09076 2.65647 2.07163 2.08963 2.08156 2.08377 2.65335 2.07198 2.60423 2.06213 2.06023 2.68100 2.06691 2.06950 2.06937 2.08366 2.09080 2.07709 2.08463 2.07757 1.36992 0.97144 2.62225 2.12205 2.09113 2.05312 2.13365 2.11139 2.03748 1.24877 2.40061 1.09675 2.15079 2.05196 2.08041 2.04544 2.10013 2.13706 2.05062 2.10741 2.12505 2.12039 2.08897 2.07101 2.11949 2.08541 2.07818 2.06123 2.05933 2.15594 2.11091 2.09964 2.07261 2.08251 2.15192 2.04866 2.08775 2.01885 2.17295 1.95621 1.92969 1.95393 1.87268 1.87465 1.87252 2.12672 2.07081 2.08455 1.99152 1.95477 1.89994 1.88664 1.84212 1.88276 2.10945 2.07947 2.09421 2.11092 2.10170 2.07037 2.09763 2.03415 2.15101 2.07780 2.10139 2.10384 2.10285 2.08499 2.09533 1.93143 1.93493 1.97003 1.87144 1.87804 1.87390 1.93019 1.93184 1.89540 1.91191 1.89393 1.89984 0.77570 2.85995 -1.59822 -1.70012 0.38413 2.20913 3.07549 -1.12344 0.70157 -0.44403 2.71305 0.19782 -2.92828 3.13833 0.01223 0.09981 -2.95433 -3.08229 0.14676 0.03712 -3.13337 -3.06558 0.04711 0.74583 -1.37635 2.82223 -2.43412 1.72689 -0.35772 -0.78806 2.38850 3.13303 0.02641 -0.01683 -3.12346 -1.78760 1.36933 -0.06058 3.09635 3.08942 -0.03684 0.93185 -2.12804 -2.24551 0.97779 0.08378 -2.93834 -3.02096 0.24011 -0.01572 3.11763 3.11037 -0.03946 2.10045 0.01195 -2.07484 -1.02514 -3.11365 1.08275 0.12420 -3.03282 -3.09829 0.02788 3.03508 -0.05583 -0.02711 -3.11802 3.11521 -0.01590 -0.01126 3.14081 -0.15529 2.97115 2.85972 -0.29703 -1.63629 2.49637 0.41599 1.63177 -0.51876 -2.59914 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0.00223 0.00079 0.00218 0.00075 -0.00049 -0.00053 -0.00043 -0.00047 -0.00194 -0.00175 -0.00054 -0.00034 -0.00027 -0.00054 0.00035 0.00008 -0.00047 -0.00056 -0.00064 -0.00109 -0.00118 -0.00126 0.00036 0.00062 0.00032 0.00058 -0.00053 -0.00011 -0.00049 -0.00007 0.00016 0.00062 -0.00012 0.00034 0.00113 0.00092 0.00118 0.00069 0.00048 0.00074 -0.00010 -0.00006 -0.00009 -0.00005 0.00000 0.00020 -0.00019 0.00000 -0.00007 -0.00008 -0.00048 -0.00050 0.00031 0.00012 0.00028 0.00009 5.80981 2.63640 1.92045 1.92247 2.61318 2.63121 2.82388 2.71228 2.63915 2.06976 2.81924 2.68647 2.71383 2.86567 2.71703 2.68895 2.69511 2.74763 2.87832 2.76699 2.70163 2.73417 2.85849 2.08969 2.08117 2.09079 2.65641 2.07164 2.08966 2.08162 2.08375 2.65336 2.07197 2.60444 2.06212 2.06020 2.68101 2.06689 2.06950 2.06929 2.08373 2.09085 2.07710 2.08464 2.07754 1.36872 0.96825 2.61878 2.12207 2.09117 2.05510 2.13365 2.11106 2.03781 1.24650 2.40181 1.09897 2.15008 2.05269 2.08039 2.04577 2.10056 2.13623 2.05093 2.10786 2.12429 2.12013 2.08893 2.07130 2.11944 2.08538 2.07825 2.06129 2.05929 2.15599 2.11082 2.09972 2.07261 2.08250 2.15177 2.04882 2.08757 2.01876 2.17325 1.95600 1.92993 1.95396 1.87261 1.87470 1.87247 2.12643 2.07048 2.08518 1.99174 1.95462 1.89992 1.88667 1.84189 1.88291 2.10919 2.07993 2.09402 2.11074 2.10225 2.07001 2.09778 2.03437 2.15064 2.07779 2.10155 2.10369 2.10304 2.08480 2.09534 1.93168 1.93475 1.97003 1.87158 1.87795 1.87380 1.93028 1.93173 1.89558 1.91174 1.89411 1.89968 0.77841 2.85943 -1.59684 -1.70297 0.37805 2.20497 3.07130 -1.13087 0.69605 -0.44607 2.71245 0.18891 -2.93576 -3.14109 0.01742 0.09935 -2.95523 -3.08279 0.14582 0.03768 -3.13281 -3.06498 0.04772 0.74599 -1.37596 2.82276 -2.43400 1.72723 -0.35723 -0.79020 2.38829 3.13092 0.02623 -0.01883 -3.12352 -1.78359 1.37327 -0.06031 3.09655 3.08956 -0.03676 0.93452 -2.12533 -2.24478 0.97855 0.08394 -2.93876 -3.01878 0.24169 -0.01605 3.11734 3.11011 -0.03968 2.10195 0.01351 -2.07340 -1.02372 -3.11215 1.08412 0.12642 -3.03203 -3.09611 0.02862 3.03459 -0.05636 -0.02755 -3.11849 3.11327 -0.01765 -0.01180 3.14047 -0.15555 2.97061 2.86007 -0.29695 -1.63676 2.49582 0.41536 1.63067 -0.51994 -2.60040 0.12445 -3.00262 -3.00907 0.14705 3.13272 -0.02952 -0.01689 3.10405 2.96902 -0.26778 -0.18772 2.85867 2.69989 0.62544 -1.47736 -0.34988 -2.42432 1.75606 0.00871 -3.11436 3.09924 -0.02383 -0.00732 3.13856 3.12351 -0.01379 -0.07840 3.09408 3.08347 -0.02723 0.00905 -3.13686 3.13210 -0.01381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000055 0.009559 0.002249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.923368e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 3 7 23 24 11 17 21 4 5 22 6 8 9 12 7 13 15 10 14 10 16 11 20 25 26 27 18 28 29 30 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 3.0714 1.3951 1.0164 1.0174 1.3828 1.3925 1.4944 1.4351 1.3963 1.0952 1.4919 1.4217 1.4359 1.5164 1.438 1.4229 1.4263 1.454 1.5232 1.4642 1.4298 1.4469 1.5127 1.1058 1.1013 1.1064 1.4057 1.0963 1.1058 1.1015 1.1027 1.4041 1.0964 1.3781 1.0912 1.0902 1.4187 1.0938 1.0951 1.0951 1.1026 1.1064 1.0992 1.1031 1.0994 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 23 11 11 17 1 1 1 4 4 5 3 3 6 3 3 9 4 4 7 1 1 6 4 4 10 5 5 10 8 8 9 2 2 10 5 5 5 25 25 26 6 6 18 8 8 8 29 29 30 7 7 19 9 9 17 2 2 16 13 13 19 15 15 18 11 11 11 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 21 21 21 21 21 21 7 23 24 23 24 24 17 21 21 4 5 22 5 22 22 6 8 8 9 12 12 7 13 13 6 15 15 10 14 14 10 16 16 9 11 11 10 20 20 25 26 27 26 27 27 18 28 28 29 30 31 30 31 31 19 32 32 17 33 33 16 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 78.4907 55.6592 150.2437 121.5843 119.8132 117.635 122.2491 120.9737 116.739 71.5495 137.5448 62.8389 123.2313 117.5684 119.1986 117.1952 120.3286 122.4444 117.4921 120.7455 121.7564 121.4894 119.6892 118.6599 121.438 119.4855 119.0707 118.1 117.9911 123.5264 120.9462 120.3004 118.7517 119.3192 123.2961 117.3793 119.6195 115.6714 124.5007 112.0825 110.5632 111.9519 107.2969 107.4094 107.2874 121.8521 118.6487 119.4361 114.1055 112.0 108.8583 108.0965 105.5458 107.8744 120.8625 119.1451 119.9897 120.9471 120.4188 118.6235 120.1854 116.5484 123.2441 119.0494 120.4009 120.5412 120.4846 119.4614 120.0536 110.6629 110.8635 112.8743 107.2257 107.604 107.3664 110.5917 110.6864 108.5983 109.5444 108.5143 108.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 7 23 23 23 24 24 24 3 3 23 23 24 24 17 17 21 21 11 11 21 21 11 11 11 17 17 17 1 1 5 5 22 22 1 1 4 4 22 22 3 3 8 8 3 3 6 6 3 3 12 12 3 3 3 9 9 9 4 4 13 13 4 4 7 7 1 1 6 6 4 4 14 14 4 4 4 10 10 10 5 5 16 16 5 5 10 10 8 8 9 9 2 2 2 10 10 10 6 6 28 28 7 7 32 32 9 9 33 33 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 17 17 17 17 21 21 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 14 14 10 10 10 10 16 16 16 16 11 11 11 11 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 4 5 22 4 5 22 4 5 22 6 15 6 15 6 15 10 20 10 20 16 34 16 34 40 41 42 40 41 42 6 8 6 8 6 8 9 12 9 12 9 12 7 13 7 13 10 14 10 14 10 16 10 16 25 26 27 25 26 27 1 15 1 15 18 28 18 28 19 32 19 32 9 11 9 11 29 30 31 29 30 31 8 11 8 11 17 33 17 33 2 20 2 20 37 38 39 37 38 39 19 35 19 35 18 36 18 36 2 34 2 34 15 36 15 44.4446 163.8633 -91.5714 -97.41 22.0088 126.574 176.2128 -64.3684 40.1968 -25.4412 155.4463 11.3344 -167.7782 -180.1868 0.7006 5.7186 -169.2707 -176.6021 8.4085 2.127 -179.5287 -175.645 2.6993 42.7331 -78.8588 161.7019 -139.4646 98.9435 -20.4958 -45.1527 136.851 179.5095 1.5132 -0.9645 -178.9609 -102.4217 78.4569 -3.471 177.4077 177.0104 -2.1109 53.3909 -121.9275 -128.6584 56.0232 4.8001 -168.3545 -173.0881 13.7574 -0.9006 178.627 178.2113 -2.261 120.3471 0.6845 -118.8797 -58.7363 -178.3989 62.0369 7.1159 -173.7679 -177.5189 1.5973 173.8972 -3.1986 -1.5535 -178.6493 178.4886 -0.911 -0.6451 179.9553 -8.8973 170.2346 163.8496 -17.0185 -93.7525 143.0316 23.8346 93.4933 -29.7226 -148.9196 7.1098 -172.0731 -172.4251 8.3921 179.5219 -1.6852 -0.9402 177.8528 170.1035 -15.3778 -10.749 163.7698 154.6275 35.7826 -84.7138 -20.0862 -138.9311 100.5725 0.5049 -178.4362 177.5784 -1.3627 -0.42 179.8151 178.9746 -0.7903 -4.4885 177.2825 176.6974 -1.5317 0.5005 -179.736 179.4401 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 256.2166999999999 AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,5,8,11,9,6,7,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4/rA:42N4NCC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420137 0.000000 1.521636 5.020003 0.000000 2.416203 4.845487 1.521052 0.000000 2.572309 4.120927 1.519820 2.548412 0.000000 2.368848 6.279929 2.370330 1.465511 3.698648 0.000000 1.455838 7.026602 2.336209 2.324380 3.677584 1.396411 0.000000 3.646705 3.830399 2.521649 1.346604 2.918180 2.561883 3.613603 0.000000 3.748887 2.797087 2.494397 2.867951 1.358779 4.255650 4.607359 2.566984 0.000000 4.212333 2.443442 2.842565 2.409375 2.465064 3.838308 4.627953 1.482579 1.504661 0.000000 5.568129 1.428290 4.152260 3.665886 3.643194 5.049528 5.949713 2.534517 2.443906 1.371542 0.000000 2.955996 5.136368 2.548439 3.883835 1.509831 4.783539 4.353761 4.414041 2.548569 3.902469 4.953897 0.000000 3.665118 7.137663 3.726879 2.605554 5.037040 1.386089 2.401650 3.314106 5.444031 4.757971 5.798161 6.167647 0.000000 4.790858 4.446948 3.911080 2.505353 4.346815 3.133193 4.399365 1.506025 3.853222 2.581729 3.112104 5.818877 3.297935 0.000000 2.515040 8.403038 3.670607 3.653983 4.979490 2.443722 1.383659 4.902490 5.967839 5.994374 7.305169 5.454690 2.830666 5.489038 0.000000 4.991920 2.413386 3.858369 4.314898 2.468881 5.690313 5.975437 3.861065 1.457368 2.548358 2.844244 3.012704 6.866979 4.954788 7.307194 0.000000 6.127951 1.392390 4.857018 5.043511 3.626397 6.480431 6.975180 4.281370 2.390438 2.821549 2.430316 4.305491 7.524060 5.137921 8.339457 1.338330 0.000000 4.192974 8.498844 4.675758 3.822483 6.056518 2.397812 2.744050 4.672374 6.638004 6.091680 7.179839 6.996862 1.400350 4.630819 2.429018 8.059812 8.810285 0.000000 3.750996 9.054952 4.655419 4.228644 6.033808 2.788263 2.373605 5.321309 6.858320 6.611597 7.832984 6.697499 2.439764 5.567947 1.393572 8.249818 9.167395 1.404189 0.000000 6.506099 2.496372 5.112635 4.291190 4.935491 5.480871 6.605939 3.055699 3.869262 2.532379 1.515740 6.327142 5.905434 3.052315 7.886570 4.354152 3.783111 7.302386 8.178780 0.000000 7.862269 1.466786 6.436263 6.170500 5.572800 7.576368 8.412280 5.060066 4.260256 3.790977 2.533410 6.534340 8.316613 5.422885 9.783116 3.721142 2.461336 9.703899 10.360476 2.873881 0.000000 2.091068 5.322359 1.100053 2.145676 2.137829 2.850034 2.795868 3.092978 3.051735 3.325771 4.473152 2.921290 4.074294 4.496475 3.993521 4.336196 5.237182 4.969471 4.939325 5.312296 6.661377 0.000000 1.028908 6.545397 2.138106 2.936102 2.678890 2.936347 2.031963 3.989510 3.809911 4.446440 5.807139 2.831129 4.183328 5.042647 2.878430 4.894117 6.104918 4.649857 4.130120 6.859208 8.008100 2.935565 0.000000 1.028269 7.061156 2.138948 3.256850 3.076998 3.143485 2.058292 4.508279 4.373182 4.966589 6.282181 3.070551 4.345741 5.716689 2.729244 5.527275 6.698613 4.697528 4.051313 7.235268 8.492762 2.248859 1.674911 0.000000 4.043967 4.923702 3.490996 4.729491 2.192221 5.764271 5.425830 5.037108 2.750614 4.230040 5.050194 1.091980 7.137665 6.420960 6.544663 2.656170 3.884749 8.032357 7.778379 6.501206 6.222337 3.778281 3.874644 4.135434 0.000000 2.925730 5.827967 2.681649 4.177922 2.148684 4.925283 4.343018 4.904024 3.313617 4.521301 5.573831 1.095789 6.293928 6.366374 5.331490 3.881174 5.091495 7.021328 6.615634 6.850266 7.192235 2.672692 3.051797 2.681782 1.747333 0.000000 2.864162 5.833711 2.950887 4.187548 2.150054 4.864219 4.246336 4.807394 3.180362 4.481294 5.615084 1.094478 6.225450 6.090587 5.196853 3.615517 4.953126 6.916996 6.482434 6.989796 7.252252 3.542478 2.379660 3.020366 1.768417 1.776837 0.000000 4.532241 6.934135 4.297397 2.944307 5.488306 2.164200 3.399186 3.230066 5.650832 4.698960 5.534362 6.765993 1.084452 2.818287 3.914623 7.032271 7.508627 2.151190 3.415101 5.378592 7.981973 4.606082 5.047313 5.255379 7.660705 6.957239 6.916657 0.000000 5.407951 4.868457 4.481993 3.038108 5.069846 3.506446 4.876387 2.157582 4.587276 3.192012 3.474702 6.567281 3.371360 1.093794 5.886321 5.698997 5.752953 4.688765 5.791937 2.956186 5.671480 4.851897 5.812035 6.254151 7.174714 6.999422 6.935511 2.613258 0.000000 5.538624 4.022640 4.602391 3.354366 4.715673 4.119931 5.298616 2.166362 3.955295 2.686155 2.861856 6.154487 4.333162 1.095180 6.410687 4.786687 4.770717 5.622216 6.533207 2.771326 4.856716 5.257584 5.651531 6.492778 6.612884 6.835804 6.409419 3.839392 1.781807 0.000000 4.682746 5.384215 4.138422 2.702505 4.729054 2.853420 4.066647 2.163455 4.450534 3.403285 4.108662 6.109517 2.790944 1.094839 4.977165 5.593810 5.930624 3.972452 4.920178 4.133539 6.406456 4.840415 4.833110 5.651603 6.812987 6.660080 6.201194 2.389005 1.772747 1.735394 0.000000 2.794993 9.071925 4.183856 4.480248 5.362308 3.427895 2.160170 5.765288 6.487015 6.723769 8.068538 5.545350 3.914737 6.459871 1.084106 7.742709 8.868814 3.416041 2.160292 8.765709 10.489037 4.457785 2.995998 2.695624 6.624369 5.319693 5.166835 4.998651 6.912824 7.339910 5.960160 0.000000 5.205279 3.386075 4.299424 4.996231 2.789798 6.275502 6.346255 4.732542 2.229599 3.537967 3.924095 2.771291 7.526737 5.857434 7.608358 1.081844 2.103896 8.627648 8.663133 5.433311 4.564179 4.795889 4.960591 5.637979 2.124612 3.691071 3.231726 7.804662 6.664549 5.699940 6.387908 7.907145 0.000000 7.080583 2.095647 5.861048 6.116046 4.544363 7.545313 7.993461 5.353192 3.395454 3.899479 3.380649 4.992909 8.597389 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2.117721 5.858925 6.182049 4.657992 7.663135 8.583686 5.377993 3.452298 3.931736 3.384061 4.999621 8.375805 6.324952 9.970674 2.176012 1.090224 9.780287 10.498632 4.562624 2.577871 6.796233 7.456343 9.181212 4.798054 6.100745 4.802362 7.939217 6.833262 6.029940 7.206688 10.730212 2.499070 0.000000 5.343752 8.757093 5.673650 4.692055 6.930038 3.460549 3.949182 5.251518 7.317364 6.567420 7.429943 8.076177 2.174528 4.929959 3.442400 8.699602 9.330277 1.093760 2.187725 7.225374 9.812592 5.623519 5.950320 5.901509 8.544871 7.880936 8.927235 2.498126 4.471299 5.941926 4.481893 4.347777 9.396273 10.409459 0.000000 4.599423 10.121237 6.165096 5.428001 7.557563 3.940838 3.448923 6.348425 8.254118 7.735979 8.833350 8.495021 3.429234 6.136443 2.164106 9.681870 10.508283 2.183641 1.095132 8.884404 11.319503 5.778919 5.499741 4.721873 9.170998 8.053543 9.213070 4.335971 6.073278 7.084733 5.337482 2.490806 10.235260 11.591514 2.523018 0.000000 6.751465 3.339406 5.050954 4.076469 5.123506 4.855643 6.171980 2.779360 4.129713 2.751040 2.157921 6.543910 4.741383 2.434828 7.143676 4.826022 4.522040 5.950433 7.052283 1.095062 3.860392 6.038598 6.338276 7.734090 6.743642 7.230816 7.040264 3.971954 2.078165 2.376687 3.501325 8.149130 5.895706 5.416607 6.222824 8.011971 0.000000 8.146883 2.608401 6.110129 5.419222 5.794450 6.427097 7.725147 4.088759 4.527711 3.429527 2.166158 7.030416 6.422775 4.024478 8.794683 4.696586 3.931034 7.671526 8.772765 1.102624 2.495806 7.161618 7.594410 9.132230 7.043312 7.891090 7.398993 5.622733 3.833625 3.671777 5.111180 9.780839 5.734109 4.555525 7.929452 9.751013 1.769202 0.000000 7.346179 2.969730 5.897593 4.999949 5.762177 5.893781 7.025894 3.579773 4.558686 3.246211 2.194011 7.121527 6.044215 3.081022 8.086189 4.944936 4.304625 7.244591 8.182581 1.106405 3.069412 6.953170 6.772925 8.266939 7.400577 7.926032 7.362520 5.459312 3.163124 2.332417 4.040499 8.991790 6.026415 5.028435 7.619354 9.151952 1.776555 1.779937 0.000000 8.814854 2.143979 6.907064 6.454042 6.265877 7.662162 8.751079 5.120248 4.842213 4.104331 2.719148 7.287085 8.023544 5.187382 9.977520 4.481382 3.292051 9.336757 10.236552 2.606292 1.099150 8.000592 8.054125 9.721102 7.354987 8.287800 7.300683 7.427046 5.433305 4.468934 6.164453 10.839623 5.394167 3.498547 9.777080 11.265738 3.692500 2.388684 2.461515 0.000000 9.335844 2.148190 6.955474 6.680297 6.191280 7.947425 9.164741 5.462895 4.795091 4.291218 2.955588 7.067894 8.185913 5.815816 10.386028 4.261109 3.051828 9.525027 10.544824 2.974024 1.103139 8.012757 8.620655 10.297741 6.871924 8.087877 7.227951 7.447934 5.877058 5.384378 6.889629 11.316753 5.076205 3.127473 9.880479 11.578577 3.888426 2.270256 3.428480 1.798974 0.000000 9.325018 2.118907 7.100883 7.005167 6.151308 8.379151 9.418437 5.853862 4.749243 4.545494 3.372485 6.842668 8.890885 6.323537 10.740535 3.886897 2.512598 10.269857 11.118334 3.881657 1.099402 8.149865 8.480709 10.211731 6.738541 7.921872 6.724126 8.325007 6.673830 5.750347 7.295557 11.566488 4.536936 2.172295 10.780421 12.187748 4.933250 3.590113 4.049158 1.784449 1.791480 0.000000 0.6137850 0.1871358 0.1534703 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14196 NPrTT= 72135 LenC2= 12597 LenP2D= 40210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.355228907842 -844.473171274006 -0.117942366164 -844.612837871356 -0.139666597350 -843.944162746036 0.668675125320 -844.645719816131 -0.701557070095 -844.712562761766 -0.066842945635 -844.715647927809 -0.003085166044 -844.716479418259 -0.000831490450 -844.716503824716 -0.000024406457 -844.716514191817 -0.000010367101 -844.716740315316 -0.000226123499 -844.716740870822 -0.000000555507 -844.716740711413 0.000000159410 -844.716741036243 -0.000000324830 -844.716741053140 -0.000000016898 -844.716741054309 -0.000000001169 -844.716741054561 -0.000000000251 -844.716741054568 -0.000000000007 -844.716741054563 0.000000000005 -844.716741055 19 8.413782378621e+02 -5.210489597405e+03 1.890391675299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.07939430e-01 -7.71397250e-01 1.01149461e-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 7 7 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 0.006954319 -0.008652802 -0.005766227 0.018882643 0.000532817 -0.000682308 -0.048793289 0.007312858 0.012740327 0.027249578 -0.018052177 -0.003080152 0.028968916 -0.015673768 -0.002262074 -0.027436988 -0.006143773 0.000938609 0.027497969 0.012926243 0.002853861 -0.033587931 -0.000692502 -0.005516627 0.006994601 0.014263444 0.002529939 0.000591750 -0.025174828 -0.009361975 -0.025983832 0.018578801 0.002303368 -0.000092567 0.006731789 0.000748368 0.008400712 0.017483103 -0.002538059 0.001461681 0.003970699 0.000457461 0.000233512 -0.013621260 -0.000828837 0.026830294 0.002374133 0.003563427 -0.032823190 0.010390340 -0.002517863 0.004369278 0.005573786 -0.000354402 0.013811706 0.007859753 -0.001721306 -0.003475198 -0.004786958 0.002139192 -0.001051008 0.006361577 0.002852662 0.006979760 -0.004357179 0.010282180 -0.008319976 -0.006973989 -0.007148107 -0.002465724 -0.006172148 0.003273281 -0.005008427 -0.001569097 -0.001635506 0.004817067 -0.005373923 0.007049137 0.003255246 -0.009598023 -0.006916648 -0.003642243 0.004145974 0.000564773 0.000784649 0.008959055 0.001588682 -0.005610212 0.000856856 0.001581258 0.007757565 -0.000932049 -0.000449002 0.004999966 -0.006961106 -0.000387329 -0.000045650 -0.005083097 -0.000956212 -0.006308575 -0.001024504 -0.001183866 0.003078389 0.004077708 0.000167290 0.005088874 -0.000565154 -0.000120625 0.005756356 -0.001391741 -0.002410057 -0.007152841 0.000531945 0.001660428 -0.002074790 0.007333640 -0.003584840 -0.000314495 0.005380271 -0.001449831 -0.002307155 0.003301351 0.005685028 0.001729258 -0.006146066 -0.002107422 0.048793289 0.010727507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.789227957794 -844.789291107679 -0.000063149886 -844.789290775615 0.000000332064 -844.789414184716 -0.000123409101 -844.789412155444 0.000002029272 -844.789414961156 -0.000002805712 -844.789414928071 0.000000033086 -844.789415014021 -0.000000085951 -844.789415014602 -0.000000000580 -844.789415014860 -0.000000000258 -844.789415014902 -0.000000000042 -844.789415014866 0.000000000035 -844.789415015 12 8.403876760495e+02 -5.128787934912e+03 1.850212441044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.233276 -14.105049 -10.122660 -10.092399 -10.080107 -10.070645 -10.064704 -10.055833 -10.049665 -10.048982 -10.044970 -10.041730 -10.038037 -10.031429 -10.009217 -10.004698 -10.004319 -9.996756 -9.992376 -9.989391 -9.983226 -1.068544 -0.941778 -0.926845 -0.885583 -0.869981 -0.852237 -0.836956 -0.803644 -0.790975 -0.776632 -0.761860 -0.750736 -0.732099 -0.714426 -0.697386 -0.664120 -0.642885 -0.631739 -0.613379 -0.605347 -0.596063 -0.577154 -0.568547 -0.564886 -0.552579 -0.535240 -0.531612 -0.526231 -0.517003 -0.511138 -0.503006 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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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 N N 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 -0.681039 -0.109719 -0.623263 0.207294 0.328706 0.165939 0.281742 0.068998 0.274911 0.114835 0.186901 -0.829975 -0.345744 -0.821160 -0.412084 -0.280366 -0.238512 -0.272805 -0.202530 -0.787919 -0.616008 0.303079 0.325609 0.324886 0.246910 0.261413 0.241306 0.234906 0.240503 0.234565 0.282920 0.231384 0.275251 0.270476 0.243847 0.243299 0.286819 0.264357 0.268272 0.277211 0.277403 0.257380 1.00000 -3.63447528e+00 3.17174492e-02 -4.40906455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2379 0.0806 -1.1207 9.3060 -40.6223 -91.7390 -118.8908 -11.2089 -6.4781 3.1553 43.1284 -7.9883 -35.1401 -11.2089 -6.4781 3.1553 -167.4799 -12.9295 -23.0479 -29.7387 34.9021 -24.8034 16.8439 -5.5529 2.6332 34.9614 -4609.2388 -1867.8897 -457.4655 -191.4796 13.6309 -57.6217 59.8899 95.8853 87.2706 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AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,3,5,8,11,9,6,4,7,10,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146675 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H21N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2166999999999 1 1 AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,3,5,8,11,9,6,4,7,10,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14917.inp" -scrdir="/scratch/" chk=000146675-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 000146675 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000120 0.041300 0.012551 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.673904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.3984446837 252 588 252 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,3,5,8,11,9,6,4,7,10,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.370843 0.000000 3.071369 5.063726 0.000000 2.950061 4.911242 1.435100 0.000000 4.208465 4.250138 1.396297 2.491070 0.000000 2.471259 6.291837 2.498447 1.491891 3.811980 0.000000 1.395138 7.371523 3.109627 2.556340 4.455287 1.438020 0.000000 4.075044 3.791708 2.478181 1.421730 2.918984 2.553992 3.716986 0.000000 5.075865 2.815206 2.421282 2.847550 1.435921 4.335690 5.217902 2.518592 0.000000 5.064655 2.446107 2.833569 2.466357 2.523541 3.858375 4.947824 1.454033 1.464242 0.000000 6.405479 1.382784 4.272095 3.813121 3.811510 5.090381 6.242642 2.552989 2.487223 1.446933 0.000000 4.960635 5.194443 2.532629 3.874946 1.516448 5.023360 5.419966 4.434788 2.579449 3.924133 5.061276 0.000000 3.749343 6.816544 3.600455 2.520592 4.835332 1.422939 2.460776 3.172996 5.197915 4.504825 5.522829 6.074677 0.000000 4.589053 4.458445 3.846245 2.524680 4.422768 2.954714 4.040888 1.523153 3.928146 2.623104 3.111893 5.933456 3.180538 0.000000 2.437089 8.683657 4.427146 3.846462 5.804710 2.468847 1.426255 4.940615 6.593680 6.253931 7.493168 6.695514 2.813690 5.014830 0.000000 6.346740 2.401661 3.737068 4.276072 2.485520 5.764889 6.607792 3.812033 1.429782 2.490449 2.823692 2.956344 6.603019 5.086248 7.997216 0.000000 7.351753 1.392506 4.864587 5.108376 3.749774 6.584231 7.535870 4.292827 2.443347 2.844679 2.430247 4.333752 7.288744 5.285866 8.911970 1.378097 0.000000 4.250014 8.208341 4.781275 3.822909 6.094035 2.472265 2.855476 4.543130 6.569441 5.903221 6.897869 7.227235 1.405745 4.352486 2.450587 7.982739 8.693059 0.000000 3.725737 9.045954 5.107520 4.333506 6.495542 2.845746 2.461760 5.270888 7.163285 6.649926 7.771591 7.487020 2.434269 5.144276 1.404093 8.591778 9.416034 1.418721 0.000000 7.129792 2.452108 5.300821 4.505462 5.109668 5.497791 6.742903 3.119582 3.901395 2.619460 1.512738 6.449127 5.600954 2.983805 7.832803 4.314808 3.759782 6.869940 7.888414 0.000000 8.748946 1.494367 6.537783 6.280450 5.741365 7.592137 8.708966 5.048968 4.307685 3.828982 2.504423 6.629733 7.992827 5.417093 9.981762 3.738417 2.458602 9.353842 10.265501 2.815064 0.000000 2.749848 6.133314 1.095249 2.171164 2.154370 2.647938 2.854743 3.450523 3.419787 3.927207 5.363621 2.728346 3.747788 4.689675 4.019536 4.632574 5.845795 4.694682 4.794100 6.359206 7.613640 0.000000 1.016399 6.590152 2.635213 2.651304 3.546005 2.709412 2.113021 3.609853 4.323230 4.401565 5.725657 4.325074 4.111104 4.276200 3.362509 5.517881 6.506715 4.869527 4.559395 6.576808 7.970260 2.573061 0.000000 1.017437 8.301822 3.986761 3.966523 5.057694 3.388029 2.095955 5.075743 5.987462 6.041894 7.372320 5.630368 4.554674 5.511954 2.627623 7.200945 8.231950 4.824176 4.025741 8.101829 9.674611 3.519610 1.739993 0.000000 5.951735 5.216075 3.276276 4.548331 2.187079 5.726740 6.271253 4.978742 2.909813 4.287444 5.245192 1.105824 6.615853 6.500507 7.505064 2.956261 4.254565 7.786991 8.172058 6.619434 6.569767 3.496707 5.362852 6.649808 0.000000 4.613952 6.210059 2.622568 4.056961 2.164635 4.936232 5.111837 4.916409 3.484421 4.687692 5.942792 1.101295 6.003242 6.374358 6.267239 4.039239 5.416604 7.006362 7.109881 7.258779 7.667518 2.351290 4.142932 5.164895 1.777605 0.000000 5.293391 5.287780 3.266905 4.519240 2.185885 5.703942 5.973258 4.948108 2.929539 4.316109 5.339095 1.106384 6.866109 6.385255 7.289775 2.968460 4.280536 8.027223 8.201827 6.803105 6.663502 3.500236 4.530164 5.870607 1.782989 1.777948 0.000000 4.637300 6.288378 3.817026 2.708845 4.851328 2.173085 3.450388 2.969746 4.984268 4.156760 4.987903 6.156397 1.096259 2.948410 3.909519 6.316040 6.867544 2.166246 3.427908 4.911731 7.373433 4.167293 4.835115 5.515567 6.550911 6.230936 6.994206 0.000000 5.331110 4.857856 4.466378 3.121077 5.083802 3.320760 4.542374 2.217779 4.570579 3.217718 3.482697 6.593452 3.053458 1.105786 5.318239 5.697500 5.808905 4.125502 5.151233 2.956931 5.672144 5.258120 5.154562 6.254059 7.041453 7.015429 7.159372 2.523582 0.000000 5.265047 4.108909 4.564659 3.382874 4.906618 3.959401 4.912557 2.188684 4.167169 2.804215 2.878216 6.386882 4.268325 1.101512 5.914907 5.109121 5.070073 5.389508 6.118633 2.597101 4.875660 5.483755 4.817717 6.138661 6.952443 6.946528 6.687039 4.022527 1.786835 0.000000 3.936264 5.438588 3.979321 2.598991 4.802251 2.533129 3.343640 2.149809 4.577902 3.452735 4.129974 6.262313 2.837939 1.102686 4.190167 5.824520 6.162018 3.802842 4.382260 4.064834 6.434534 4.637541 3.779494 4.773373 6.955895 6.548326 6.693380 2.966918 1.758484 1.781813 0.000000 2.659422 9.537816 5.149682 4.731421 6.485292 3.460349 2.181652 5.854767 7.363050 7.123022 8.391492 7.231733 3.910077 5.937146 1.096442 8.730523 9.694623 3.443427 2.170873 8.791194 10.855187 4.618291 3.663593 2.409820 8.100407 6.703096 7.736407 5.005957 6.317661 6.763472 5.049359 0.000000 6.698949 3.381376 4.107568 4.930373 2.723380 6.383354 7.092777 4.702781 2.194308 3.487930 3.913965 2.584236 7.300645 6.054010 8.479286 1.091230 2.128556 8.642584 9.158679 5.399680 4.584569 4.823775 5.862678 7.475139 2.416159 3.675750 2.384750 7.086530 6.692406 6.123318 6.714567 9.138014 0.000000 8.333575 2.117721 5.858925 6.182049 4.657992 7.663134 8.583685 5.377992 3.452298 3.931735 3.384062 4.999621 8.375805 6.324952 9.970673 2.176012 1.090224 9.780287 10.498631 4.562623 2.577871 6.796232 7.456343 9.181211 4.798053 6.100745 4.802361 7.939217 6.833261 6.029940 7.206688 10.730211 2.499070 0.000000 5.343752 8.757092 5.673650 4.692055 6.930039 3.460550 3.949183 5.251518 7.317364 6.567420 7.429942 8.076177 2.174527 4.929959 3.442400 8.699602 9.330276 1.093760 2.187725 7.225374 9.812592 5.623519 5.950320 5.901509 8.544872 7.880936 8.927235 2.498126 4.471299 5.941925 4.481893 4.347778 9.396272 10.409459 0.000000 4.599422 10.121236 6.165096 5.428000 7.557563 3.940838 3.448923 6.348424 8.254117 7.735979 8.833349 8.495021 3.429233 6.136443 2.164106 9.681869 10.508282 2.183640 1.095132 8.884404 11.319502 5.778919 5.499740 4.721873 9.170998 8.053542 9.213069 4.335970 6.073278 7.084732 5.337481 2.490806 10.235259 11.591513 2.523018 0.000000 6.751466 3.339406 5.050955 4.076469 5.123507 4.855644 6.171980 2.779360 4.129713 2.751040 2.157921 6.543910 4.741383 2.434829 7.143676 4.826022 4.522040 5.950434 7.052283 1.095062 3.860392 6.038597 6.338277 7.734090 6.743642 7.230817 7.040264 3.971955 2.078165 2.376687 3.501326 8.149131 5.895705 5.416607 6.222824 8.011971 0.000000 8.146884 2.608401 6.110130 5.419223 5.794450 6.427097 7.725147 4.088759 4.527711 3.429527 2.166158 7.030416 6.422775 4.024478 8.794683 4.696586 3.931034 7.671527 8.772765 1.102624 2.495807 7.161618 7.594411 9.132230 7.043312 7.891090 7.398993 5.622733 3.833624 3.671778 5.111180 9.780839 5.734109 4.555525 7.929452 9.751013 1.769201 0.000000 7.346179 2.969730 5.897594 4.999949 5.762178 5.893781 7.025894 3.579774 4.558687 3.246212 2.194011 7.121528 6.044216 3.081022 8.086189 4.944937 4.304625 7.244592 8.182581 1.106406 3.069412 6.953170 6.772926 8.266939 7.400578 7.926033 7.362520 5.459312 3.163124 2.332417 4.040499 8.991790 6.026416 5.028435 7.619354 9.151952 1.776555 1.779937 0.000000 8.814854 2.143979 6.907064 6.454043 6.265877 7.662161 8.751079 5.120247 4.842213 4.104330 2.719148 7.287084 8.023544 5.187382 9.977520 4.481382 3.292051 9.336757 10.236551 2.606292 1.099151 8.000591 8.054125 9.721101 7.354987 8.287800 7.300682 7.427046 5.433304 4.468934 6.164453 10.839623 5.394167 3.498547 9.777080 11.265737 3.692500 2.388684 2.461515 0.000000 9.335844 2.148191 6.955474 6.680297 6.191281 7.947425 9.164741 5.462896 4.795092 4.291218 2.955589 7.067894 8.185914 5.815816 10.386028 4.261110 3.051828 9.525027 10.544824 2.974023 1.103139 8.012757 8.620655 10.297741 6.871925 8.087878 7.227951 7.447935 5.877058 5.384378 6.889629 11.316753 5.076205 3.127473 9.880480 11.578577 3.888426 2.270256 3.428480 1.798974 0.000000 9.325018 2.118907 7.100883 7.005167 6.151307 8.379151 9.418436 5.853862 4.749243 4.545494 3.372485 6.842668 8.890885 6.323536 10.740535 3.886897 2.512597 10.269857 11.118333 3.881657 1.099402 8.149864 8.480709 10.211730 6.738541 7.921872 6.724125 8.325007 6.673829 5.750346 7.295557 11.566488 4.536936 2.172295 10.780420 12.187747 4.933250 3.590113 4.049158 1.784449 1.791479 0.000000 C19H21N2(1+) 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 0 256.2166999999999 AuxInfo=1/0/N:12,14,20,21,18,19,13,15,16,17,3,5,8,11,9,6,4,7,10,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s4;s5;s8s9;s2s10;s5;s6;s8;s7;s9;s2s16;s13;s15s18;s11;s2;s3;s1;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6137850 0.1871359 0.1534703 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= 14196 NPrTT= 72135 LenC2= 12597 LenP2D= 40210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.435634377267 -844.509790083381 -0.074155706115 -844.449571306485 0.060218776896 -843.739906821828 0.709664484657 -843.740011383432 -0.000104561604 -841.792321212583 1.947690170849 -844.200183022001 -2.407861809418 -844.560246167670 -0.360063145668 -844.757236316525 -0.196990148856 -844.768906830107 -0.011670513582 -844.787711567444 -0.018804737336 -844.789043110406 -0.001331542962 -844.789386927588 -0.000343817182 -844.789398247104 -0.000011319516 -844.789403281083 -0.000005033979 -844.789403767983 -0.000000486900 -844.789403805080 -0.000000037097 -844.789403811767 -0.000000006687 -844.789403812685 -0.000000000918 -844.789403812740 -0.000000000055 -844.789403812767 -0.000000000026 -844.789403813 21 8.403877901436e+02 -5.128788212508e+03 1.850212573868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228736. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.72D+03 3.95D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.78D+02 2.44D+00. 126 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D+00 8.61D-02. 126 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.28D-04 1.11D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.73D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.50D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.93D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 585 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.491 -1.392 228.728 1.269 11.820 130.180 918.608 32.454 483.946 11.226 43.393 242.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4425.200S 2017-07-20T17:22:10.000+02:00 -14.23326 -14.10504 -10.12266 -10.09239 -10.08011 -10.07065 -10.06470 -10.05583 -10.04967 -10.04898 -10.04497 -10.04173 -10.03804 -10.03143 -10.00921 -10.00470 -10.00431 -9.99676 -9.99238 -9.98939 -9.98323 -1.06854 -0.94178 -0.92684 -0.88558 -0.86998 -0.85224 -0.83696 -0.80364 -0.79098 -0.77663 -0.76186 -0.75073 -0.73210 -0.71443 -0.69739 -0.66412 -0.64288 -0.63174 -0.61338 -0.60535 -0.59606 -0.57715 -0.56855 -0.56488 -0.55258 -0.53524 -0.53162 -0.52623 -0.51700 -0.51114 -0.50301 -0.49873 -0.48961 -0.48352 -0.48045 -0.47877 -0.47617 -0.47445 -0.46756 -0.46260 -0.44456 -0.43834 -0.43302 -0.42675 -0.42112 -0.40500 -0.39539 -0.39147 -0.37376 -0.36172 -0.33135 -0.30971 -0.26830 -0.23308 -0.20266 -0.14883 -0.13275 -0.11349 -0.09738 -0.07383 -0.05859 -0.03509 -0.03208 -0.02554 -0.02272 -0.01891 -0.01304 -0.00266 0.00076 0.00251 0.01377 0.01550 0.01660 0.02240 0.02461 0.03351 0.04266 0.04744 0.05206 0.05435 0.06159 0.06301 0.06737 0.07226 0.07329 0.07418 0.08606 0.09431 0.09580 0.11095 0.11689 0.12356 0.12478 0.12968 0.13782 0.13927 0.14272 0.15090 0.15350 0.15714 0.16733 0.16923 0.17494 0.18398 0.18452 0.19140 0.19706 0.19878 0.20538 0.21550 0.21836 0.22860 0.23200 0.23976 0.24229 0.25265 0.25370 0.26029 0.26443 0.26569 0.27258 0.28051 0.28297 0.28612 0.29133 0.29570 0.30312 0.30902 0.31447 0.31701 0.32185 0.33278 0.34044 0.34193 0.35352 0.36178 0.36494 0.36994 0.37393 0.39400 0.39988 0.40412 0.41600 0.42717 0.43627 0.44394 0.45821 0.47754 0.49199 0.49911 0.50567 0.51697 0.53226 0.53774 0.54612 0.54777 0.56371 0.58471 0.60879 0.61547 0.62929 0.65299 0.67542 0.68675 0.69925 0.70874 0.74725 0.75628 0.77036 0.79182 0.80632 0.82788 0.83033 0.85329 0.85745 0.86767 0.87420 0.88160 0.89477 0.91093 0.92371 0.92837 0.94328 0.95970 0.97027 0.97871 0.99113 1.00442 1.02232 1.03234 1.03286 1.03818 1.05451 1.06695 1.06893 1.08910 1.10911 1.11404 1.13244 1.14550 1.17349 1.18650 1.21112 1.22295 1.27802 1.29393 1.32219 1.35192 1.35391 1.41290 22.16641 22.31786 22.36875 22.39758 22.43711 22.45759 22.48580 22.49670 22.51224 22.52584 22.53075 22.54081 22.57324 22.58097 22.59492 22.61442 22.63931 22.69367 22.70104 31.32090 31.40573 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 N N 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 -0.681027 -0.109775 -0.623284 0.207202 0.328732 0.165869 0.281837 0.069172 0.274979 0.114669 0.186884 -0.829970 -0.345759 -0.821119 -0.412042 -0.280288 -0.238506 -0.272735 -0.202536 -0.787947 -0.616034 0.303077 0.325602 0.324877 0.246908 0.261414 0.241306 0.234874 0.240473 0.234562 0.282894 0.231378 0.275222 0.270475 0.243809 0.243313 0.286841 0.264364 0.268298 0.277223 0.277397 0.257374 1.00000 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 N N C C C C C C C C C C C C C C C C C C C -0.030548 -0.109775 -0.320208 0.207202 0.328732 0.165869 0.281837 0.069172 0.274979 0.114669 0.186884 -0.080342 -0.110886 -0.063189 -0.180664 -0.005066 0.031969 -0.028927 0.040777 0.031556 0.195959 1.00000 -3.43735731e+00 -8.58960665e-02 6.14618211e-01 4.23491436e+02 -1.39192020e+00 2.28728333e+02 1.26919438e+00 1.18198990e+01 1.30180007e+02 -8.4803 -0.0005 0.0000 0.0005 2.5619 3.8559 40.4669 48.4543 65.8692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4523 48.4492 65.8552 88.4544 102.6316 125.3695 173.1812 178.6526 193.9381 202.4855 223.3541 226.4445 263.3668 272.9215 285.8520 291.9228 307.8502 345.2872 359.5403 363.3278 400.6608 421.6794 429.7975 446.2013 450.1458 463.2483 472.2893 491.4960 517.8765 540.3803 555.5877 576.4274 596.3077 614.5680 615.1379 670.5294 682.0083 718.7978 743.9632 761.4791 769.8918 777.7670 818.6424 826.1341 858.8782 883.7509 912.7535 934.0240 949.1672 956.2011 965.0319 984.8868 1009.4034 1022.0101 1023.8016 1030.6470 1037.8122 1048.3664 1049.4055 1067.5351 1105.5232 1114.6914 1135.8146 1154.3635 1179.8108 1180.2142 1204.1714 1246.8997 1256.6544 1267.7432 1285.3442 1320.3234 1356.3807 1358.7034 1382.0488 1386.6303 1400.4371 1403.5114 1408.0504 1410.5809 1415.4197 1445.3907 1451.8468 1452.3931 1467.1236 1470.8300 1476.0584 1478.2286 1482.9533 1492.6239 1495.5997 1508.8448 1513.9677 1533.6508 1572.5215 1579.6110 1615.8649 1625.3095 1643.6326 2983.2853 2989.0362 2998.3324 3019.8087 3059.4647 3068.4876 3079.8354 3102.6311 3104.6294 3122.1982 3127.8469 3130.9983 3146.2876 3148.7220 3153.4014 3164.8260 3174.8942 3189.6951 3211.9575 3550.1291 3687.7090 4.1250 3.9522 4.0897 3.1724 3.2285 3.0661 1.2450 2.1281 1.2585 2.9517 3.4767 1.3838 3.2396 2.7798 3.1624 3.4504 1.1753 2.3413 3.5961 3.1171 1.2804 2.7379 2.4363 1.2413 3.6900 4.5645 3.3734 3.2599 4.1951 4.2156 4.1561 4.5547 3.8150 4.6123 3.4794 4.9478 3.8985 4.7057 4.0478 1.3985 3.9003 3.1761 1.6031 4.9908 1.4519 3.9453 3.5307 1.3617 1.3662 1.3415 2.2709 1.3287 1.7614 1.4843 1.5037 1.5522 1.5526 1.9106 1.5477 1.6731 3.1349 1.4214 1.7963 2.2830 1.1624 2.0050 2.0849 2.1894 1.6702 1.9998 2.9716 1.8237 3.4501 4.8493 5.0713 6.7818 1.4724 1.6495 1.2997 1.2294 2.1254 1.2458 1.2188 2.3918 1.1925 1.1985 1.0612 1.2238 1.1468 1.6641 1.4044 1.5067 1.7022 4.1169 6.3235 5.5385 5.0317 5.8846 1.2092 1.0393 1.0409 1.0460 1.0361 1.0977 1.0933 1.0940 1.0975 1.0991 1.1004 1.0876 1.0896 1.1035 1.0923 1.0932 1.0932 1.1002 1.0889 1.1001 1.0455 1.1034 0.0040 0.0055 0.0105 0.0146 0.0200 0.0284 0.0220 0.0400 0.0279 0.0713 0.1022 0.0418 0.1324 0.1220 0.1522 0.1732 0.0656 0.1645 0.2739 0.2424 0.1211 0.2868 0.2652 0.1456 0.4405 0.5771 0.4433 0.4640 0.6629 0.7253 0.7559 0.8917 0.7993 1.0264 0.7757 1.3107 1.0684 1.4325 1.3200 0.4778 1.3621 1.1320 0.6330 2.0069 0.6310 1.8155 1.7331 0.6999 0.7252 0.7227 1.2460 0.7593 1.0574 0.9134 0.9287 0.9715 0.9853 1.2372 1.0042 1.1234 2.2574 1.0406 1.3653 1.7924 0.9533 1.6454 1.7812 2.0056 1.5540 1.8936 2.8926 1.8731 3.7397 5.2745 5.7071 7.6827 1.7014 1.9144 1.5182 1.4413 2.5087 1.5335 1.5137 2.9726 1.5123 1.5277 1.3623 1.5756 1.4859 2.1844 1.8509 2.0210 2.2988 5.7052 9.2130 8.1422 7.7406 9.1588 1.9246 5.4499 5.4790 5.5404 5.5671 6.0536 6.0651 6.1139 6.2249 6.2416 6.3199 6.2690 6.2934 6.4362 6.3805 6.4051 6.4515 6.5339 6.5273 6.6867 7.7632 8.8412 1.9152 0.2366 0.3798 1.1423 1.4056 0.9807 2.2834 1.4128 0.0987 2.5358 1.2523 1.0825 1.2009 3.8374 6.8426 3.0382 2.2415 1.0625 5.8509 5.6390 62.0320 4.6920 22.6147 157.4950 1.8740 1.3952 5.8220 5.4053 6.3146 1.5992 1.2512 3.5610 1.8659 13.1626 1.3347 3.3739 1.6083 3.7594 2.5198 88.4037 5.5295 5.4030 38.5202 5.6138 3.8490 2.1554 0.6448 9.7304 1.0727 1.3878 13.2294 0.9220 2.8162 7.2530 1.8453 5.2113 2.7255 4.2034 5.2484 4.2615 19.7753 1.4686 3.6310 23.1326 19.5044 4.9949 3.3232 17.6943 1.2437 17.1359 15.6495 23.9935 10.8777 44.0109 143.5147 1.1794 14.6958 11.3946 45.7219 43.2318 51.1340 13.7291 9.7123 24.7738 6.8949 19.8397 18.8633 6.8816 75.6153 83.8167 37.8453 39.9508 24.2603 13.0163 67.3105 26.4393 48.2739 27.8800 160.1995 13.4126 14.7211 3.7366 9.5220 9.7403 7.9094 8.7860 6.3469 6.3159 5.3001 9.0581 1.5597 2.3500 2.0753 16.3414 0.7334 17.9855 0.8559 0.0738 79.5066 35.8568 7 7 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 0.13 0.11 -0.11 0.00 -0.03 -0.09 -0.01 0.01 0.09 0.00 0.01 0.09 -0.01 0.01 0.09 -0.01 0.00 0.05 0.05 0.04 -0.07 -0.01 0.02 0.10 -0.01 0.01 0.05 0.00 0.01 0.05 0.01 -0.01 -0.02 -0.01 0.02 0.12 -0.08 -0.07 0.10 -0.02 0.04 0.16 0.04 0.03 -0.15 -0.01 -0.01 -0.01 -0.02 -0.03 -0.08 -0.09 -0.09 0.02 -0.03 -0.04 -0.10 0.04 -0.01 -0.02 0.00 -0.04 -0.20 -0.01 0.02 0.09 0.16 0.11 -0.02 0.18 0.13 -0.20 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