Gaussian 09 GINC-KIMIK2032 CBGUSER 000283278 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2428999999998 0 1 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20209.inp" -scrdir="/scratch/" chk=000283278.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 000283278 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 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 17 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 20 8 9 12 8 16 12 16 12 39 40 16 41 42 20 21 43 10 11 13 15 27 28 29 30 31 32 14 33 17 18 19 34 20 35 36 19 37 38 22 23 24 44 25 45 26 46 26 47 48 1.2141 1.5562 1.4422 1.4122 1.4668 1.3218 1.3386 1.4301 1.4082 1.0177 1.0114 1.4022 1.0114 1.0113 1.4065 1.4336 1.0245 1.5323 1.5374 1.4066 1.4055 1.0935 1.1015 1.0966 1.0992 1.0964 1.0962 1.3995 1.0904 1.5004 1.4037 1.3962 1.0927 1.5238 1.1116 1.1172 1.3965 1.0901 1.0911 1.4114 1.4049 1.3948 1.0867 1.3959 1.095 1.399 1.0898 1.3983 1.0903 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 12 12 12 39 16 16 41 20 20 21 2 2 2 3 3 10 2 2 13 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 9 9 14 13 13 17 9 9 19 3 3 4 14 14 14 20 20 35 14 14 19 15 15 18 1 1 7 7 7 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 12 12 16 16 39 40 40 41 42 42 21 43 43 3 10 11 10 11 11 13 15 15 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 14 33 33 17 18 18 19 34 34 4 6 6 20 35 36 35 36 36 19 37 37 18 38 38 7 17 17 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 119.4622 118.4968 121.2508 121.1236 116.4473 115.3769 118.038 113.9351 116.6277 116.7542 115.1103 126.0736 118.2563 115.5972 112.018 108.7311 106.6911 108.0488 109.0293 112.3757 120.2313 119.3192 120.4492 112.9208 109.5111 111.7303 107.7377 108.5093 106.1335 109.8003 112.2246 111.7951 108.082 106.7708 107.9486 123.6242 118.9179 117.453 119.4912 119.8552 120.6515 120.0703 120.1772 119.7515 119.3382 120.0863 120.5745 125.3717 120.3742 114.1986 112.9511 112.0201 109.8927 109.5425 107.716 104.2774 119.8528 120.0433 120.1031 120.6893 119.5946 119.7159 123.5542 122.2952 114.1332 117.1042 122.4728 120.4219 119.3008 120.9414 119.7578 119.2326 120.5561 120.2113 120.5843 119.5338 119.8819 120.7705 119.3231 119.9063 119.6898 120.1271 120.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 9 12 12 12 8 8 12 12 8 8 9 9 16 16 16 8 8 16 16 12 12 39 39 40 40 41 41 42 42 21 21 43 43 20 20 43 43 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 13 13 9 9 33 33 13 13 13 18 18 18 13 13 17 17 9 9 34 34 14 14 35 35 36 36 14 14 37 37 7 7 23 23 7 7 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 16 16 12 12 16 16 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 10 11 3 10 11 13 15 13 15 4 5 4 5 2 10 11 4 6 2 5 3 6 2 4 2 4 3 4 3 4 1 17 1 17 22 23 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 19 34 19 34 17 18 17 18 20 35 36 20 35 36 19 37 19 37 18 38 18 38 1 7 1 7 1 7 15 38 15 38 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 -153.6958 -34.3542 87.0669 16.2539 135.5955 -102.9835 119.9714 -59.8263 -49.6938 130.5085 -5.4229 175.4118 164.3393 -14.826 -13.1255 -132.8674 104.7267 -1.1114 176.0198 -9.266 169.9106 13.402 -163.8847 -169.8934 10.8898 -30.3099 150.4734 21.2755 -161.2889 162.9388 -19.6256 0.7334 179.2455 177.4816 -4.0063 178.1359 -2.2341 1.3118 -179.0582 67.5658 -172.3842 -55.0885 -170.6415 -50.5914 66.7042 -50.3104 69.7397 -172.9647 177.9014 -61.8694 59.591 56.7413 176.9705 -61.5691 -63.0213 57.2079 178.6682 179.8717 0.3898 -0.333 -179.8148 179.7348 0.0764 -0.0624 -179.7208 -179.9279 0.4321 -0.4503 179.9098 -112.4025 11.8688 127.2886 67.2389 -168.4897 -53.0699 -0.1371 179.5389 -179.7782 -0.1022 0.3631 -179.8052 -179.9802 -0.1485 -124.8872 56.5797 109.4957 -69.0374 -3.3412 178.1257 -0.2653 179.9032 -179.9411 0.2274 179.5672 -0.3613 -0.0708 -179.9992 -179.5682 0.4717 0.0498 -179.9102 0.0514 -179.9431 179.9807 -0.0137 -0.0093 179.9832 179.9509 -0.0566 -0.0115 -179.997 179.9829 -0.0025 -0.0099 179.9755 179.9976 -0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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= 20100 NPrTT= 102990 LenC2= 16641 LenP2D= 51142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.33D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00241 0.00321 0.00350 0.00527 0.00582 0.00651 0.01059 0.01194 0.01292 0.01393 0.01592 0.01594 0.01641 0.01694 0.01766 0.01771 0.01896 0.01947 0.01989 0.02040 0.02052 0.02060 0.02088 0.02100 0.02106 0.02109 0.02121 0.02127 0.02133 0.02135 0.02144 0.02244 0.02463 0.03546 0.03847 0.04248 0.04664 0.05414 0.05447 0.05751 0.05944 0.05989 0.06200 0.06807 0.08320 0.10499 0.13592 0.15014 0.15266 0.15842 0.15906 0.15987 0.15992 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16019 0.16029 0.16045 0.16077 0.16183 0.16328 0.17414 0.21979 0.21991 0.21997 0.22312 0.23070 0.23394 0.23619 0.23723 0.24023 0.24708 0.24874 0.24934 0.24963 0.25428 0.25999 0.26328 0.27668 0.28155 0.29211 0.29906 0.31555 0.31891 0.32533 0.32590 0.33538 0.33785 0.33937 0.34110 0.34182 0.34275 0.34365 0.34587 0.34683 0.34766 0.34786 0.34814 0.34850 0.35162 0.35444 0.35447 0.37421 0.39210 0.40037 0.40973 0.41405 0.41523 0.41786 0.43092 0.43679 0.44202 0.44466 0.44657 0.44826 0.45032 0.45223 0.45372 0.45703 0.45751 0.45867 0.46013 0.46162 0.46326 0.48439 0.50477 0.51982 0.56518 0.58935 0.90040 RFO step: Lambda=-6.59815020D-08. 1 2 0.00083360 0.00000045 0.00000056 0.00000045 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.39247 2.92767 2.72172 2.62761 2.77571 2.51044 2.52949 2.66950 2.60862 1.92135 1.92040 2.61415 1.91916 1.91860 2.62319 2.69470 1.93725 2.91367 2.93755 2.68276 2.68121 2.08826 2.08269 2.08592 2.08594 2.08934 2.08728 2.67856 2.07256 2.86987 2.68636 2.67236 2.06918 2.93506 2.09217 2.08509 2.66755 2.07179 2.07021 2.68653 2.68456 2.66243 2.07489 2.66828 2.06231 2.67363 2.07028 2.67132 2.07090 2.06950 2.12110 2.03663 2.12043 2.04092 2.00677 2.03771 2.13219 2.11208 2.08136 2.07439 2.12580 2.24892 2.01671 2.01746 1.92828 1.90654 1.89257 1.88589 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-0.00019 -0.00030 0.00019 -0.00027 0.00016 0.00027 -0.00104 -0.00094 -0.00094 -0.00052 0.00106 0.00148 -0.00007 -0.00042 0.00022 -0.00012 -0.00011 -0.00023 -0.00041 -0.00052 -0.00004 -0.00011 -0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00009 -0.00001 0.00009 0.00009 0.00013 0.00017 0.00017 0.00021 0.00019 0.00019 0.00022 0.00052 0.00021 0.00022 -0.00008 -0.00056 -0.00021 -0.00026 0.00008 -0.00020 0.00005 0.00012 0.00036 -0.00062 -0.00083 -0.00074 -0.00086 -0.00107 -0.00098 -0.00028 -0.00026 -0.00004 -0.00002 0.00002 0.00029 -0.00032 -0.00006 0.00144 0.00178 0.00164 0.00197 0.00149 0.00182 0.00025 -0.00001 0.00023 -0.00003 -0.00016 -0.00012 -0.00005 -0.00001 0.00012 0.00016 0.00000 0.00004 0.00005 0.00002 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00006 -0.00006 0.00002 0.00001 0.00005 0.00009 0.00005 -0.00018 -0.00017 0.00010 0.00015 -0.00005 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00008 0.00000 0.00000 0.00009 0.00008 -0.00003 0.00001 -0.00004 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00006 -0.00010 -0.00006 0.00002 -0.00025 -0.00001 0.00004 -0.00002 0.00005 -0.00002 -0.00010 0.00016 -0.00002 0.00003 0.00008 -0.00016 0.00004 -0.00005 0.00001 -0.00008 -0.00010 0.00007 0.00000 0.00006 0.00005 0.00001 0.00000 0.00004 -0.00005 -0.00005 0.00004 -0.00003 0.00007 -0.00004 -0.00005 0.00005 0.00000 -0.00008 0.00005 0.00003 0.00002 -0.00006 0.00005 -0.00003 -0.00010 0.00014 -0.00022 0.00003 0.00001 -0.00009 0.00017 0.00013 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00007 -0.00009 0.00001 -0.00006 0.00005 -0.00003 0.00000 0.00004 -0.00003 -0.00005 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00030 0.00038 0.00027 0.00034 0.00042 0.00031 -0.00066 -0.00054 -0.00070 -0.00058 0.00031 0.00059 0.00035 0.00063 -0.00069 -0.00085 -0.00072 0.00053 0.00106 -0.00055 -0.00083 0.00013 -0.00037 0.00056 0.00082 -0.00238 -0.00212 -0.00169 -0.00123 0.00214 0.00260 0.00000 -0.00018 0.00062 0.00043 -0.00017 -0.00031 -0.00078 -0.00092 -0.00026 -0.00038 -0.00033 -0.00027 -0.00039 -0.00034 -0.00025 -0.00036 -0.00031 -0.00011 -0.00017 -0.00009 -0.00004 -0.00009 -0.00001 -0.00003 -0.00008 0.00000 0.00041 0.00010 0.00029 -0.00002 -0.00043 -0.00024 -0.00030 -0.00011 -0.00008 0.00000 0.00023 0.00031 -0.00066 -0.00092 -0.00073 -0.00074 -0.00100 -0.00081 -0.00027 -0.00021 -0.00019 -0.00013 0.00004 0.00020 -0.00016 0.00001 0.00008 0.00025 0.00026 0.00043 0.00008 0.00026 0.00025 0.00009 0.00019 0.00003 -0.00020 -0.00012 -0.00007 0.00002 0.00018 0.00028 0.00004 0.00014 0.00003 0.00001 -0.00005 -0.00007 0.00002 -0.00002 -0.00008 -0.00012 0.00003 0.00003 0.00005 0.00005 -0.00006 -0.00006 -0.00001 -0.00001 2.39252 2.92775 2.72177 2.62742 2.77555 2.51054 2.52964 2.66945 2.60863 1.92135 1.92040 2.61420 1.91918 1.91862 2.62311 2.69469 1.93725 2.91376 2.93762 2.68273 2.68122 2.08821 2.08270 2.08586 2.08596 2.08933 2.08727 2.67853 2.07253 2.86995 2.68635 2.67235 2.06918 2.93505 2.09211 2.08508 2.66753 2.07180 2.07021 2.68651 2.68454 2.66244 2.07491 2.66826 2.06232 2.67361 2.07027 2.67132 2.07090 2.06949 2.12110 2.03662 2.12043 2.04082 2.00671 2.03761 2.13212 2.11210 2.08111 2.07438 2.12584 2.24890 2.01676 2.01743 1.92818 1.90670 1.89255 1.88592 1.91598 1.93474 2.08490 2.11347 2.08482 1.95521 1.87749 1.92327 1.90197 1.92125 1.88260 1.90169 1.94717 1.92316 1.89437 1.88790 1.90837 2.16009 2.06229 2.06058 2.11521 2.06601 2.10197 2.11127 2.06968 2.10180 2.08964 2.08583 2.10771 2.22116 2.08913 1.97256 2.02759 1.93128 1.94363 1.85532 1.83535 1.86035 2.10466 2.08454 2.09398 2.10218 2.08913 2.09188 2.17612 2.10096 2.00553 2.04490 2.14716 2.09113 2.09857 2.09297 2.09163 2.08006 2.08372 2.11940 2.09912 2.08560 2.09846 2.11618 2.07515 2.09185 2.08130 2.09962 2.10227 -2.65675 -0.58439 1.52602 0.59106 2.66341 -1.50936 1.74768 -1.39461 -1.50522 1.63567 -0.26533 2.89949 2.98244 -0.13593 -0.53495 -2.61991 1.55138 0.16567 -3.00526 -0.13918 2.97920 0.20915 -2.90475 3.05971 -0.06000 -0.13722 3.02626 0.03595 -3.13101 -3.04139 0.07483 -0.01142 3.09344 3.11453 -0.06380 -3.10946 0.03351 0.04779 -3.09244 1.09985 -3.09352 -1.04545 -3.08485 -0.99504 1.05303 -0.98466 1.10515 -3.12996 3.07627 -1.11568 1.00755 0.96828 3.05951 -1.10044 -1.11394 0.97730 3.10053 -3.12062 0.02321 0.02166 -3.11770 3.12605 -0.01923 -0.01624 3.12167 3.09784 -0.01222 -0.04604 3.12709 -1.64987 0.46721 2.53306 1.45961 -2.70649 -0.64064 -0.00251 3.14072 -3.11275 0.03048 0.00183 3.14157 -3.13603 0.00371 -2.73532 0.44129 1.39084 -1.71574 -0.57780 2.59881 0.00767 -3.13207 -3.13557 0.00788 -3.13851 0.00712 0.00176 -3.13580 3.13850 -0.00412 -0.00169 3.13888 -0.00047 -3.13980 3.13709 -0.00224 0.00035 -3.14156 -3.14019 0.00109 -0.00087 -3.14090 3.13844 -0.00159 0.00093 3.14097 -3.14034 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.003109 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101928e-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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 17 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 20 8 9 12 8 16 12 16 12 39 40 16 41 42 20 21 43 10 11 13 15 27 28 29 30 31 32 14 33 17 18 19 34 20 35 36 19 37 38 22 23 24 44 25 45 26 46 26 47 48 1.266 1.5493 1.4403 1.3905 1.4688 1.3285 1.3385 1.4126 1.3804 1.0167 1.0162 1.3833 1.0156 1.0153 1.3881 1.426 1.0251 1.5418 1.5545 1.4197 1.4188 1.1051 1.1021 1.1038 1.1038 1.1056 1.1045 1.4174 1.0968 1.5187 1.4216 1.4142 1.095 1.5532 1.1071 1.1034 1.4116 1.0963 1.0955 1.4216 1.4206 1.4089 1.098 1.412 1.0913 1.4148 1.0955 1.4136 1.0959 1.0951 -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 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 8 8 9 8 12 12 12 39 16 16 41 20 20 21 2 2 2 3 3 10 2 2 13 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 9 9 14 13 13 17 9 9 19 3 3 4 14 14 14 20 20 35 14 14 19 15 15 18 1 1 7 7 7 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 12 12 16 16 39 40 40 41 42 42 21 43 43 3 10 11 10 11 11 13 15 15 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 14 33 33 17 18 18 19 34 34 4 6 6 20 35 36 35 36 36 19 37 37 18 38 38 7 17 17 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 121.5298 116.6901 121.4915 116.9359 114.9796 116.7519 122.1654 121.0133 119.2533 118.8535 121.7991 128.8536 115.5488 115.5917 110.4823 109.2366 108.4362 108.0535 109.7728 110.8615 119.4539 121.0954 119.4507 112.0298 107.5776 110.1913 108.9748 110.0766 107.862 108.9583 111.5645 110.1867 108.5421 108.1712 109.3393 123.7659 118.1565 118.0651 121.1951 118.3708 120.434 120.9716 118.5812 120.4225 119.7265 119.5127 120.7604 127.265 119.7043 113.0115 116.1849 110.6527 111.3611 106.3072 105.148 106.5828 120.5885 119.4363 119.9751 120.4478 119.6968 119.8554 124.6819 120.3718 114.9132 117.1635 123.0267 119.8097 120.2414 119.9187 119.8396 119.1802 119.3917 121.4281 120.2714 119.4953 120.2332 121.249 118.8967 119.8544 119.2482 120.2996 120.4521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 9 12 12 12 8 8 12 12 8 8 9 9 16 16 16 8 8 16 16 12 12 39 39 40 40 41 41 42 42 21 21 43 43 20 20 43 43 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 13 13 9 9 33 33 13 13 13 18 18 18 13 13 17 17 9 9 34 34 14 14 35 35 36 36 14 14 37 37 7 7 23 23 7 7 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 16 16 12 12 16 16 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 10 11 3 10 11 13 15 13 15 4 5 4 5 2 10 11 4 6 2 5 3 6 2 4 2 4 3 4 3 4 1 17 1 17 22 23 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 19 34 19 34 17 18 17 18 20 35 36 20 35 36 19 37 19 37 18 38 18 38 1 7 1 7 1 7 15 38 15 38 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 -152.2378 -33.5049 87.419 33.8457 152.5785 -86.4975 100.1728 -79.8745 -86.2024 93.7503 -15.2202 166.0947 170.8608 -7.8244 -30.6109 -150.0612 88.9285 9.4623 -172.2491 -7.9431 170.7432 11.9764 -166.4086 175.2767 -3.4846 -7.7258 173.5129 2.157 -179.3227 -174.3818 4.1385 -0.654 177.2514 178.4142 -3.6804 -178.1493 1.9373 2.7828 -177.1306 63.0322 -177.2239 -59.8809 -176.7332 -56.9893 60.3538 -56.4026 63.3413 -179.3157 176.2637 -63.9143 57.7335 55.4803 175.3022 -63.05 -63.8223 55.9996 177.6474 -178.8219 1.3239 1.2246 -178.6296 179.134 -1.088 -0.9132 178.8648 177.4978 -0.7002 -2.651 179.1509 -94.4928 26.8216 145.1758 83.6721 -155.0134 -36.6592 -0.1282 179.9622 -178.3365 1.7539 0.1027 179.9872 -179.6725 0.212 -156.7269 25.2695 79.6743 -98.3292 -33.1103 148.8861 0.4247 -179.4595 -179.6661 0.4496 -179.8116 0.4147 0.1047 -179.669 179.8123 -0.2524 -0.0989 179.8363 -0.0289 -179.898 179.745 -0.1241 0.0186 -179.9969 -179.9153 0.0692 -0.0514 -179.9622 179.8167 -0.094 0.0567 179.9674 -179.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2428999999998 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053872 0.000000 8.908001 2.506992 0.000000 8.776485 2.424786 2.445559 0.000000 7.356339 2.429101 4.212270 2.347945 0.000000 10.300494 4.150374 2.363798 2.378058 4.691087 0.000000 2.310855 5.624295 7.048737 7.282411 6.399963 8.455172 0.000000 7.917808 1.556231 1.466826 2.909293 3.845971 3.721459 6.207306 0.000000 5.807159 1.442176 3.796606 3.718627 2.859061 5.520846 4.622172 2.590269 0.000000 7.207772 2.510255 2.427409 4.147623 4.849276 4.647354 5.305681 1.532313 2.877229 0.000000 8.832387 2.481917 2.446601 3.762065 4.572908 4.564143 7.308202 1.537430 3.299204 2.550548 0.000000 7.666900 1.412189 2.806584 1.338580 1.408197 3.575278 6.338464 2.552099 2.487426 3.691772 3.415781 0.000000 4.660390 2.470029 4.651431 4.260811 3.014931 6.065928 3.569894 3.668799 1.406581 3.661404 4.632336 3.057445 0.000000 3.491257 3.746253 5.953423 5.640628 4.153039 7.458095 2.967600 4.849507 2.423924 4.608224 5.646655 4.399437 1.399543 0.000000 6.018103 2.457722 4.584541 4.816069 3.933504 6.556386 5.103320 3.170872 1.405495 3.316951 3.286765 3.616389 2.440822 2.807848 0.000000 9.231500 2.766586 1.321788 1.430088 3.638782 1.402179 7.471503 2.429612 4.164042 3.540546 3.355352 2.354167 4.836941 6.223912 5.161259 0.000000 2.402738 4.982734 7.050417 6.557612 4.974269 8.305894 2.460236 6.102131 3.801572 5.762726 7.047070 5.409108 2.512861 1.500449 4.308266 7.196034 0.000000 3.823644 4.239790 6.483035 6.416210 4.952562 8.253046 3.664180 5.181231 2.797654 4.892098 5.638808 5.121389 2.429884 1.403744 2.426844 6.929651 2.512419 0.000000 5.154495 3.733573 5.895587 6.065058 4.856279 7.854700 4.686567 4.480745 2.418181 4.332852 4.609939 4.799399 2.802388 2.423257 1.396162 6.472701 3.795333 1.396468 0.000000 1.214140 5.910319 7.714938 7.599753 6.293988 9.087914 1.406477 6.766946 4.727181 6.090736 7.753019 6.519335 3.542381 2.521217 5.096029 8.025059 1.523821 3.149929 4.433860 0.000000 2.925457 6.726905 7.845126 8.375786 7.718649 9.282497 1.433649 7.068473 5.803788 5.941849 8.160390 7.523678 4.890721 4.328506 6.184057 8.383614 3.841504 4.819368 5.734981 2.531429 0.000000 4.316257 6.730133 7.396718 8.251010 7.995406 8.805776 2.427161 6.781688 6.042721 5.502483 7.924282 7.567791 5.324985 5.087121 6.492699 8.026487 4.862109 5.608092 6.284035 3.763504 1.411375 0.000000 2.813687 7.997901 9.223805 9.704030 8.885617 10.678394 2.488344 8.390529 6.967136 7.258126 9.409953 8.797000 6.013220 5.219607 7.210029 9.764855 4.521519 5.532813 6.549330 3.016834 1.404898 2.444134 0.000000 5.279560 8.003282 8.455661 9.489829 9.359776 9.843844 3.709433 7.906086 7.359203 6.532368 9.000531 8.872254 6.705004 6.435339 7.730065 9.149506 6.169363 6.850748 7.482930 4.946060 2.421652 1.394829 2.805391 0.000000 4.155421 9.084660 10.077155 10.764721 10.123381 11.533048 3.748597 9.309173 8.127687 8.052171 10.319564 9.931129 7.258062 6.539427 8.335458 10.692145 5.907430 6.789760 7.704628 4.410194 2.416155 2.801276 1.395925 2.418691 0.000000 5.222332 9.095404 9.743801 10.677540 10.342403 11.165045 4.230028 9.103649 8.306336 7.744426 10.143861 9.972853 7.562338 7.066481 8.572349 10.425702 6.616203 7.371614 8.124540 5.213363 2.797480 2.426597 2.429185 1.398974 1.398272 0.000000 6.710795 2.845180 3.398867 4.900343 5.184805 5.671418 4.976889 2.202030 2.708929 1.093521 2.770537 4.203290 3.528290 4.195975 2.724094 4.481950 5.433996 4.202597 3.541898 5.675929 5.593942 5.290043 6.815742 6.313680 7.624620 7.414029 0.000000 8.059285 3.470366 2.594034 4.757235 5.797645 4.740604 6.055480 2.165377 3.965929 1.101540 2.873065 4.542751 4.748900 5.659620 4.289008 3.854232 6.769542 5.888287 5.273577 6.968668 6.495628 5.847373 7.799311 6.701560 8.441879 7.965991 1.772890 0.000000 6.615343 2.726797 2.753963 4.150899 4.759380 4.614607 4.565847 2.189664 2.968620 1.096560 3.507376 3.709167 3.326986 4.284395 3.721141 3.620854 5.222827 4.832766 4.586560 5.464326 5.183413 4.697184 6.552812 5.776529 7.350007 7.026475 1.777517 1.757023 0.000000 9.589120 3.453576 2.668742 4.464907 5.582702 4.739111 7.940867 2.171831 4.277321 2.821922 1.099201 4.342203 5.562832 6.553732 4.208526 3.745617 7.934210 6.508662 5.453635 8.514345 8.652599 8.262302 9.908218 9.222934 10.707745 10.405892 3.104992 2.706657 3.848342 0.000000 8.395606 2.753383 3.416191 4.518039 4.831836 5.588240 7.055115 2.200181 3.084022 2.812205 1.096359 3.885175 4.464517 5.256182 2.620489 4.311571 6.723633 4.997676 3.822416 7.394991 7.910852 7.796033 9.072460 8.873159 10.001920 9.920147 2.587592 3.261244 3.795508 1.777170 0.000000 9.459181 2.727792 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2.452681 6.951238 2.552174 0.000000 5.736091 3.776235 6.047657 5.952071 4.500035 7.856481 4.571962 4.677078 2.450053 4.657375 4.861186 4.650892 2.818146 2.460844 1.414152 6.481386 3.851580 1.411607 0.000000 1.266039 5.828187 7.327921 7.818899 6.865894 9.051691 1.388134 6.445618 4.743174 5.564194 7.503752 6.766336 3.505743 2.607750 5.222150 7.935524 1.553164 3.408471 4.666262 0.000000 3.003921 6.313124 7.127176 8.376408 8.032287 9.115278 1.425972 6.314872 5.517740 4.980867 7.273531 7.510519 4.655491 4.254874 5.986809 8.074281 3.868856 4.844101 5.682299 2.538473 0.000000 4.400471 6.105033 6.525851 8.125298 8.116553 8.619327 2.430118 5.765545 5.535615 4.285870 6.610845 7.383911 4.972259 4.888752 5.998190 7.623135 4.869269 5.397935 5.929978 3.765569 1.421649 0.000000 2.928782 7.688114 8.491288 9.713755 9.300148 10.415244 2.501943 7.725396 6.846310 6.382789 8.691614 8.846423 5.881390 5.304729 7.275682 9.418822 4.603852 5.848663 6.821324 3.073279 1.420609 2.459105 0.000000 5.400683 7.330524 7.451097 9.264373 9.430723 9.522898 3.730993 6.800212 6.860582 5.266736 7.547289 8.616759 6.364563 6.289153 7.279757 8.622666 6.206464 6.734928 7.216156 4.980798 2.454309 1.408897 2.837490 0.000000 4.292228 8.681986 9.207169 10.673627 10.458512 11.161487 3.771906 8.511467 7.946345 7.063684 9.408695 9.888488 7.090170 6.613049 8.354396 10.231745 5.999562 7.096633 7.957734 4.480090 2.442916 2.815771 1.411995 2.440156 0.000000 5.365708 8.541587 8.761360 10.487273 10.531306 10.770803 4.262603 8.123508 7.967572 6.604390 8.917578 9.801776 7.310005 7.044043 8.370849 9.890149 6.693335 7.491577 8.143394 5.278147 2.838119 2.448754 2.462290 1.414824 1.413600 0.000000 6.303428 2.813350 3.416384 4.912777 5.122153 5.732976 4.057390 2.208307 2.702022 1.105057 2.795032 4.182909 3.215447 3.968361 3.122947 4.510073 5.036502 4.245851 3.884050 5.095759 4.501632 3.851488 5.913417 4.897625 6.627523 6.216377 0.000000 7.526408 3.464444 2.623700 4.828272 5.807882 4.875201 5.234503 2.149025 3.998312 1.102111 2.782221 4.578539 4.512425 5.497734 4.653530 3.940170 6.416290 5.972084 5.607995 6.372704 5.399205 4.451893 6.748371 5.174984 7.228872 6.565018 1.796610 0.000000 6.118449 2.759143 2.692089 4.342881 4.943087 4.769216 3.988909 2.184164 3.063160 1.103821 3.510742 3.875048 3.109608 4.159581 4.109399 3.731618 4.898459 4.965262 4.946225 4.956282 4.442168 3.892033 5.802178 4.938009 6.535773 6.187172 1.810254 1.783074 0.000000 9.389853 3.476603 2.678252 4.240603 5.372161 4.499025 7.190953 2.179397 4.347132 2.810840 1.103832 4.189430 5.477909 6.548966 4.553036 3.572545 7.819850 6.665881 5.786440 8.150648 7.599575 6.753824 8.997395 7.517825 9.567963 8.923002 3.161382 2.590255 3.814712 0.000000 8.427741 2.809772 3.441139 4.325262 4.612758 5.405529 6.369774 2.214098 3.178725 2.788539 1.105631 3.740109 4.454623 5.316618 2.957947 4.179266 6.720587 5.165259 4.127574 7.182168 6.975024 6.358040 8.374783 7.314623 9.107873 8.655371 2.577719 3.131199 3.806737 1.793617 0.000000 9.486339 2.737060 2.757479 3.107563 3.984106 4.085431 7.514028 2.195776 3.736115 3.508430 1.104544 2.998268 5.052645 6.179209 3.872483 3.019282 7.559075 6.242513 5.243498 8.220306 8.219306 7.637668 9.639463 8.617373 10.418726 9.977019 3.804896 3.791523 4.352843 1.788551 1.803130 0.000000 4.763109 2.664870 4.244318 4.254309 3.577915 5.630740 3.508569 3.617755 2.167485 3.477678 4.927794 3.301591 1.096752 2.187899 3.435519 4.517051 2.777963 3.442672 3.914634 3.617969 4.698366 5.016364 5.878325 6.368715 7.060414 7.283965 3.575529 4.506356 2.863783 5.726206 5.010319 5.370548 0.000000 7.481355 2.716673 4.730889 4.578323 3.609173 6.434194 5.887801 3.386896 2.177769 3.945484 3.071877 3.461737 3.441991 3.946558 1.094965 5.081139 5.464854 3.448149 2.186933 6.283276 6.858320 6.708711 8.176576 7.910105 9.177509 9.074934 3.434343 4.764233 4.587275 4.066973 2.363200 3.222370 4.334000 0.000000 2.859527 5.036428 6.713442 6.603991 5.440739 8.014658 3.016317 6.024146 4.101250 5.598411 7.230898 5.589765 2.695407 2.172127 4.881567 6.976407 1.107129 3.433615 4.609980 2.145626 4.331774 5.298740 5.028674 6.614281 6.399391 7.094508 5.406025 6.570398 4.900674 8.033774 7.099221 7.713209 2.494296 5.955457 0.000000 2.556745 5.851517 7.844915 7.680475 6.164455 9.331121 3.301795 6.899251 4.607346 6.448293 7.852707 6.497468 3.406740 2.178191 4.888918 8.168414 1.103382 2.740325 4.123211 2.127301 4.604101 5.716635 5.126792 7.005228 6.534483 7.364073 5.969652 7.438156 5.966807 8.706823 7.479371 8.338355 3.734055 5.965037 1.772137 0.000000 4.168803 5.369407 7.583928 7.533555 5.929223 9.374009 3.843720 6.310285 3.929403 5.941335 6.789981 6.219464 3.435027 2.180529 3.444520 8.043970 2.752552 1.096346 2.177396 3.422908 5.004097 5.728634 5.794924 6.996014 7.048048 7.584236 5.143092 6.895455 5.903439 7.653827 6.112825 7.275533 4.352297 4.353131 3.765317 2.555689 0.000000 6.428466 4.661779 6.874168 6.760369 5.267422 8.693027 5.373608 5.461516 3.441888 5.468790 5.379539 5.483545 3.913634 3.451069 2.175997 7.314910 4.726263 2.175417 1.095510 5.454775 6.383621 6.601407 7.450462 7.806711 8.529899 8.700531 4.611842 6.333698 5.877871 6.259734 4.503133 5.707977 5.010086 2.516922 5.563950 4.833204 2.504736 0.000000 8.773116 3.281281 4.713258 2.483713 1.016735 4.676029 7.720793 4.547171 3.809125 5.750425 5.096264 2.050084 4.362769 5.385041 4.447563 3.872174 6.391725 5.847010 5.439797 7.684728 8.935251 9.042131 10.177678 10.350197 11.347887 11.439913 6.075021 6.621143 5.767311 6.062539 5.453155 4.578139 4.356758 4.523089 6.096166 6.874481 6.793540 6.160170 0.000000 7.476062 2.607048 4.802059 3.265400 1.016230 5.561122 6.440203 4.111478 2.476738 5.044574 4.624894 2.105212 3.070591 3.879698 2.876888 4.420750 5.051740 4.138972 3.709172 6.367682 7.710133 7.905694 8.940215 9.260513 10.150729 10.307418 5.068077 6.046643 5.121453 5.704689 4.645804 4.366310 3.446372 3.151093 5.001399 5.472011 5.071855 4.438449 1.769519 0.000000 10.536943 4.709865 2.552296 3.270107 5.561189 1.015576 8.706638 4.002399 6.097827 4.864892 4.655659 4.370894 6.664703 8.072368 7.133699 2.078006 8.911642 8.866182 8.457450 9.409038 9.216452 8.600992 10.490916 9.378399 11.123202 10.629854 5.914082 4.772797 4.876595 4.570318 5.740490 4.531161 6.157635 7.045278 8.528298 9.889372 9.947174 9.294947 5.664173 6.447927 0.000000 10.703007 4.606334 3.251687 2.461315 4.645122 1.015281 9.104299 4.457838 5.980346 5.618578 5.104469 3.768282 6.552572 7.957868 7.005820 2.073638 8.815725 8.742231 8.327318 9.579119 9.846691 9.445274 11.127963 10.397848 11.934993 11.616030 6.562482 5.834221 5.589803 5.346026 6.122936 4.681185 6.054571 6.914430 8.350677 9.683626 9.822947 9.160275 4.462734 5.634417 1.774499 0.000000 3.220294 4.370362 5.617743 6.523345 5.982373 7.590733 1.025147 4.657695 3.461823 3.604181 5.659692 5.542421 2.595911 2.364900 4.021392 6.426101 2.532236 3.119952 3.872672 2.050683 2.084998 2.541251 3.385108 3.946982 4.527571 4.764401 3.090962 4.366390 3.125380 6.203295 5.365832 6.489256 2.819333 4.958289 3.052550 3.486841 3.626986 4.745953 6.905385 5.631051 7.864038 8.253275 0.000000 4.903317 5.168538 5.515235 7.185226 7.295276 7.677943 2.639414 4.716872 4.720260 3.220002 5.525308 6.476978 4.366862 4.525933 5.207328 6.650475 4.820084 5.019210 5.340239 4.024000 2.187181 1.097983 3.453902 2.174856 3.913746 3.442121 2.791750 3.385088 2.947074 5.656975 5.306041 6.561768 4.453720 5.834461 5.230766 5.752812 5.530136 6.045233 8.229832 7.141943 7.670573 8.527664 2.299749 0.000000 2.212041 8.078035 9.086521 10.082959 9.464670 10.925002 2.744342 8.303517 7.134305 7.062695 9.315340 9.156857 6.036413 5.281476 7.550651 9.914135 4.324355 5.836006 6.965512 2.783213 2.175059 3.444246 1.091328 3.928753 2.188999 3.456334 6.583715 7.543701 6.433149 9.718293 8.979423 10.205366 6.030649 8.519833 4.727008 4.656867 5.641746 7.585309 10.306589 9.040106 11.072957 11.570967 3.750996 4.350307 0.000000 6.433760 7.473122 7.300574 9.310424 9.697107 9.378909 4.598393 6.726665 7.165313 5.190254 7.346839 8.767054 6.855793 6.941482 7.564343 8.541956 7.031784 7.341128 7.643858 5.916265 3.443610 2.169127 3.933011 1.095546 3.436911 2.182399 4.896608 4.874759 5.002362 7.160862 7.161039 8.439484 6.861946 8.068915 7.423196 7.880985 7.688556 8.201299 10.612648 9.600379 9.141915 10.304313 4.628529 2.494619 5.024242 0.000000 4.722433 9.719228 10.269524 11.697039 11.425615 12.182524 4.661299 9.590331 8.946817 8.151370 10.499782 10.902544 8.028680 7.462801 9.338651 11.272913 6.709176 7.928819 8.861958 5.158708 3.431885 3.911636 2.165675 3.434875 1.095874 2.177500 7.715232 8.316906 7.597376 10.663547 10.187408 11.505039 7.981375 10.185658 7.084891 7.129368 7.776651 9.400299 12.300358 11.092562 12.139215 12.938974 5.497870 5.009611 2.510765 4.345948 0.000000 6.380653 9.490274 9.545766 11.388036 11.538654 11.535130 5.357621 8.966962 8.975360 7.430311 9.702602 10.757134 8.367278 8.129691 9.359919 10.711889 7.785660 8.546373 9.152457 6.357975 3.933246 3.441654 3.453071 2.182766 2.183291 1.095130 7.075799 7.267687 7.054560 9.612884 9.454851 10.781076 8.326375 10.015872 8.174117 8.442483 8.623442 9.670017 12.445723 11.341446 11.321007 12.406897 5.839050 4.346769 4.361760 2.518971 2.514162 0.000000 0.3162997 0.1114121 0.0943701 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20100 NPrTT= 102990 LenC2= 16848 LenP2D= 51836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.46D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1138.93013510267 -1138.88061664412 0.049518458552 -1139.28557345346 -0.404956809342 -1139.28080652781 0.004766925656 -1139.44272840802 -0.161921880215 -1139.48032891654 -0.037600508520 -1139.48140994252 -0.001081025979 -1139.48187658843 -0.000466645906 -1139.48192044687 -0.000043858445 -1139.48206879415 -0.000148347275 -1139.48207740204 -0.000008607891 -1139.48207299157 0.000004410467 -1139.48207991944 -0.000006927875 -1139.48208009754 -0.000000178099 -1139.48208010620 -0.000000008651 -1139.48208010641 -0.000000000213 -1139.48208010652 -0.000000000115 -1139.48208010650 0.000000000024 -1139.48208011 18 1.134547463463e+03 -7.113863946089e+03 2.609504784854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 1.20751154e+00 -3.15856289e-01 2.26452521e-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 7 7 7 7 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 1 -0.056604466 -0.046844832 -0.000808891 -0.000816731 -0.001756187 -0.019392650 0.000765759 0.008075129 -0.002724302 -0.001215362 0.006155695 -0.002842140 0.005958939 0.008060958 0.012387361 0.002881429 -0.012206817 0.008343274 -0.005432123 -0.001838610 0.001096302 0.008858115 -0.003891397 -0.008461875 0.017448442 0.009662763 -0.001932935 -0.004756605 0.006812956 0.005390861 0.004514812 0.005167681 0.008944622 0.000045943 0.004956441 0.003661125 0.000810672 0.002419634 0.000632246 -0.001168953 0.000496173 -0.008881197 0.004369132 -0.000026412 0.005371732 -0.006433181 -0.011090164 0.000191656 0.003982855 -0.013486794 -0.016123881 -0.004927033 -0.005237991 0.003175297 -0.002184063 -0.006103110 0.010730816 0.046211660 0.047045408 -0.000259718 0.019507317 -0.005923358 -0.005213430 0.000979308 -0.001717713 -0.000708325 -0.005852048 -0.015283947 -0.003346358 0.001953175 0.010931886 0.002717810 -0.007929079 -0.001378422 0.001040986 -0.009570073 0.005341865 0.003055729 -0.002107079 -0.005007069 0.003187551 0.004103520 0.000258532 0.000617154 -0.000714387 -0.000403834 -0.005918974 -0.000861778 0.003594494 0.001928862 -0.001164169 0.000640766 0.003141886 0.003638130 -0.001350760 -0.005039054 0.001031628 0.001185995 -0.002742704 -0.001451025 -0.003637000 -0.002360373 0.000219483 0.002808413 0.004191486 -0.004192897 0.007420139 0.003809030 -0.003002239 -0.002706122 -0.000140913 0.000066596 -0.001626568 0.002706639 0.001048540 0.007428308 -0.003749332 -0.007357354 -0.007654821 0.004819474 -0.004702337 0.007413449 0.005675931 0.001619096 -0.005076883 -0.008654043 0.000351913 -0.002996004 -0.000269208 0.007018216 0.001935831 -0.000627513 0.001997678 0.003927483 0.000702184 0.000608188 0.003923314 0.000997787 -0.003172768 -0.001760297 0.000038954 -0.004374799 0.003341801 0.001641064 0.056604466 0.010041030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.50293153450 -1139.50295098702 -0.000019452517 -1139.50295067218 0.000000314842 -1139.50295111917 -0.000000446998 -1139.50295114358 -0.000000024409 -1139.50295114968 -0.000000006097 -1139.50295115061 -0.000000000933 -1139.50295115062 -0.000000000005 -1139.50295115071 -0.000000000088 -1139.50295115 9 1.133876305689e+03 -7.136229828660e+03 2.620965027465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742891 -14.046850 -14.032176 -14.021353 -13.992044 -13.967662 -13.949779 -10.013457 -10.012667 -9.978295 -9.975833 -9.968364 -9.956548 -9.943703 -9.932776 -9.930541 -9.929716 -9.929600 -9.924981 -9.911211 -9.909736 -9.906157 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0.176224 0.177969 0.181383 0.189111 0.192371 0.193111 0.197871 0.201292 0.211210 0.214597 0.219853 0.222062 0.225274 0.231481 0.241998 0.244072 0.250022 0.255874 0.261095 0.265435 0.265638 0.275557 0.280131 0.288186 0.290897 0.296496 0.305230 0.306631 0.313158 0.313205 0.315583 0.323468 0.331760 0.334236 0.335582 0.343003 0.346097 0.347883 0.354748 0.356649 0.360179 0.365831 0.366179 0.374778 0.383015 0.385522 0.387024 0.390874 0.398892 0.399751 0.404047 0.408679 0.409097 0.413433 0.424279 0.427846 0.431516 0.434199 0.441994 0.448797 0.453010 0.464543 0.472431 0.478418 0.482278 0.485790 0.497826 0.504618 0.506605 0.514604 0.524204 0.530424 0.538729 0.546182 0.566484 0.571420 0.576772 0.590797 0.592173 0.601354 0.606978 0.615024 0.618621 0.622492 0.635094 0.651771 0.655741 0.663043 0.671330 0.683895 0.695309 0.708473 0.711141 0.718624 0.729587 0.742869 0.760728 0.775499 0.787624 0.803328 0.817366 0.841557 0.855018 0.862242 0.880221 0.883585 0.902691 0.904386 0.911675 0.922442 0.924307 0.927049 0.947191 0.948915 0.958186 0.964407 0.974857 0.984812 0.992917 0.999902 1.020200 1.027397 1.033225 1.039028 1.060402 1.066513 1.088846 1.095491 1.103684 1.118186 1.134727 1.138782 1.153363 1.158886 1.167185 1.200346 1.220520 1.236465 1.258800 1.291488 1.306639 1.328649 1.346802 1.354625 1.365217 1.404038 1.407403 1.424730 1.483848 1.496673 1.518187 1.524348 1.569481 1.696405 22.287287 22.326358 22.424816 22.444746 22.471022 22.527885 22.543880 22.549186 22.557534 22.565044 22.630367 22.632506 22.645371 22.653560 22.661426 22.683201 22.685410 22.766862 22.776593 31.465971 31.483923 31.508718 31.565568 31.584626 31.591432 41.551416 29.117326 22.044147 22.045275 22.045648 22.046209 22.046027 22.046337 15.958141 15.958763 15.958675 15.962287 15.955974 15.957122 15.955107 15.955374 15.954183 15.954588 15.953442 15.954727 15.954439 15.956083 15.955861 15.956199 15.954595 15.954935 15.955595 2.452525 1.795474 2.109902 1.888656 1.882257 1.609308 1.897124 1.927377 1.629507 1.566345 1.703224 1.670968 1.646150 1.608166 1.609690 1.353493 1.732208 1.644419 1.519123 1.498244 1.502256 1.572741 1.479753 1.534818 1.415301 1.373433 1.344703 1.463836 1.433939 1.271655 1.234298 1.444668 1.594548 1.246556 1.701990 1.284930 1.236147 1.393611 1.253401 1.223505 1.298697 1.230296 1.432315 1.624483 1.242870 1.138817 1.488059 1.095479 1.311373 1.417965 1.352249 1.434154 1.312357 1.302251 1.313360 1.361640 1.619286 1.235844 1.291943 1.884147 1.136346 1.816535 2.298705 1.548286 1.796235 1.855248 1.791903 1.479953 1.455057 1.766794 1.374450 1.979584 1.881130 1.183387 1.435100 1.957866 1.545463 1.489077 1.403144 1.442314 1.433594 1.422277 1.205896 1.509093 1.300783 1.335265 1.564781 1.217027 1.463700 1.229878 1.341933 1.342574 1.271672 1.192196 1.251913 1.368303 1.503818 1.658087 1.277733 1.289697 1.561134 1.407403 1.516190 1.470683 1.406951 1.928105 1.765613 1.562939 1.315624 1.501987 1.141522 1.274071 1.334369 1.687128 1.391793 1.396901 1.551889 1.313697 1.367276 1.400305 1.457855 1.370751 1.471286 1.596382 1.482996 1.761981 1.513710 1.507268 1.562931 1.901570 1.720592 1.890548 1.971685 1.801719 1.614576 1.964403 1.668316 1.761436 1.636486 1.635140 1.673212 1.958141 2.123144 1.846083 1.909150 1.987988 1.928211 2.026444 1.855325 1.911644 1.777791 2.254194 2.100525 2.024866 2.456186 2.380079 2.013977 2.106254 2.028459 1.868602 1.831692 2.078219 1.853436 2.335437 2.667631 2.285822 2.835463 2.533731 2.401926 2.281781 2.396068 2.168447 2.122548 2.411916 2.119431 2.522588 2.477376 2.211854 2.424365 2.170262 2.366691 2.910176 2.357564 2.086202 2.318877 2.002100 2.166176 2.149185 2.383666 2.409955 2.635830 2.380774 2.229637 2.384477 2.288971 2.485111 2.516348 2.622260 2.701468 2.689977 2.635383 2.603268 2.786559 2.712191 2.845114 2.855006 2.883389 2.767219 2.874746 2.868560 2.991764 2.847371 3.155207 2.914793 2.904961 2.847888 2.884613 2.931700 2.998672 2.903553 2.929712 3.095292 2.892206 2.808365 2.663040 2.751851 2.694514 2.682246 2.641449 2.650400 2.720925 2.699469 2.650274 2.596033 2.639339 2.785486 2.802801 2.799674 2.951857 2.821118 3.493847 2.956921 2.785865 3.382942 3.282089 3.560250 3.407004 3.551305 3.330829 4.048056 4.258889 5.090525 57.409099 57.407228 57.396462 57.401956 57.399877 57.409890 57.407596 57.409180 57.407744 57.410853 57.396854 57.390890 57.391320 57.385998 57.389006 57.397918 57.397113 57.384461 57.381582 80.071145 80.073169 80.071643 80.071484 80.070813 80.071537 105.844929 1.133876305689D+03 PT14071.300S 2018-03-30T10:21:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N N 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 H -0.213825 -0.319256 -0.079541 -0.156704 -0.600746 -0.578044 -0.468310 0.201544 0.374981 -0.729067 -0.683549 0.166923 -0.578958 0.533298 -0.355764 -0.056964 -0.707465 -0.414317 -0.227561 0.198119 0.492371 -0.462164 -0.348442 -0.197884 -0.227717 -0.258500 0.231312 0.251556 0.226147 0.236501 0.198493 0.237779 0.286594 0.235678 0.243831 0.246348 0.257437 0.233816 0.329719 0.317971 0.306106 0.309049 0.320985 0.229172 0.308230 0.229045 0.230034 0.231740 0.00000 -13.96766 -13.94978 -10.01346 -10.01267 -9.97830 -9.97583 -9.96836 -9.95655 -9.94370 -9.93278 -9.93054 -9.92972 -9.92960 -9.92498 -9.91121 -9.90974 -9.90616 -9.90394 -9.90002 -9.88436 -9.88116 -0.95675 -0.92916 -0.86842 -0.86376 -0.84100 -0.80453 -0.78255 -0.77511 -0.77135 -0.73015 -0.69773 -0.68473 -0.68136 -0.67738 -0.65273 -0.62173 -0.59748 -0.58176 -0.56802 -0.56231 -0.55804 -0.55483 -0.51988 -0.51262 -0.49475 -0.49157 -0.48780 -0.46396 -0.45716 -0.44949 -0.44446 -0.43628 -0.42634 -0.41445 -0.40646 -0.39848 -0.39670 -0.39584 -0.39266 -0.39002 -0.38075 -0.37515 -0.36072 -0.35644 -0.35237 -0.34925 -0.34325 -0.33749 -0.33229 -0.32970 -0.32164 -0.31975 -0.31497 -0.31178 -0.30631 -0.30357 -0.27035 -0.25576 -0.25509 -0.24460 -0.22737 -0.22035 -0.20690 -0.19907 -0.19667 -0.17891 -0.16728 -0.07131 -0.06765 -0.05219 -0.03869 -0.02191 -0.00396 0.03766 0.05155 0.05709 0.06321 0.06976 0.07948 0.08615 0.09315 0.09959 0.10068 0.10319 0.10814 0.11585 0.12133 0.12314 0.12833 0.13212 0.13618 0.13807 0.13888 0.14240 0.14557 0.14857 0.15930 0.17005 0.17622 0.17797 0.18138 0.18911 0.19237 0.19311 0.19787 0.20129 0.21121 0.21460 0.21985 0.22206 0.22527 0.23148 0.24200 0.24407 0.25002 0.25587 0.26110 0.26543 0.26564 0.27556 0.28013 0.28819 0.29090 0.29650 0.30523 0.30663 0.31316 0.31320 0.31558 0.32347 0.33176 0.33424 0.33558 0.34300 0.34610 0.34788 0.35475 0.35665 0.36018 0.36583 0.36618 0.37478 0.38302 0.38552 0.38702 0.39087 0.39889 0.39975 0.40405 0.40868 0.40910 0.41343 0.42428 0.42785 0.43152 0.43420 0.44199 0.44880 0.45301 0.46454 0.47243 0.47842 0.48228 0.48579 0.49783 0.50462 0.50660 0.51460 0.52420 0.53042 0.53873 0.54618 0.56648 0.57142 0.57677 0.59080 0.59217 0.60135 0.60698 0.61502 0.61862 0.62249 0.63509 0.65177 0.65574 0.66304 0.67133 0.68390 0.69531 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85919 0.97292 0.86223 1.11459 1.18330 1.08099 0.27966 0.39705 0.37294 1.15912 0.83106 0.80573 0.76107 1.00043 0.96861 1.12437 0.16270 0.17573 0.33266 1.15967 0.83046 0.86959 0.74502 0.95052 1.04147 0.95570 0.12025 0.25725 0.16476 1.15962 0.83049 0.87078 0.72706 1.05529 0.89043 1.02478 0.30860 -0.04988 0.35429 1.15904 0.83134 0.81898 0.73577 1.07233 0.95870 1.12900 0.33315 0.17378 0.41998 1.15906 0.83136 0.82059 0.72532 1.07204 0.97201 1.11044 0.33712 0.18733 0.39796 1.15914 0.83109 0.82307 0.75395 0.99534 1.03301 1.09369 0.20221 0.22349 0.33657 1.17459 0.81386 0.74858 0.48826 0.90527 0.72023 0.84848 0.04533 0.05766 0.00817 1.17438 0.81397 0.75621 0.39421 0.84306 0.81719 0.90932 0.03037 -0.00991 -0.05989 1.17425 0.81418 0.72728 0.69888 0.85927 0.92765 0.92661 0.13405 0.22538 0.23216 1.17427 0.81423 0.72822 0.68079 0.91202 0.92578 0.86585 0.21193 0.22623 0.14299 1.17444 0.81435 0.78349 0.16788 0.83583 0.88227 0.81088 0.16892 -0.03881 0.17471 1.17438 0.81390 0.74947 0.56767 0.85178 0.86646 0.89859 0.13833 0.22032 0.25289 1.17440 0.81393 0.75300 0.41613 0.85611 0.85374 0.87278 -0.01730 -0.05292 -0.10496 1.17440 0.81398 0.75144 0.56997 0.87503 0.85230 0.88458 0.17144 0.10531 0.16020 1.17444 0.81436 0.78123 0.24340 0.84336 0.85279 0.83379 0.17566 0.15260 0.14947 1.17421 0.81410 0.72010 0.73641 0.86060 0.93481 0.90718 0.08550 0.23756 0.19452 1.17439 0.81403 0.75110 0.57887 0.86981 0.86618 0.87333 0.18015 0.19938 0.08361 1.17441 0.81410 0.75523 0.53880 0.85142 0.85896 0.89461 0.05163 0.13444 0.14080 1.17456 0.81412 0.78945 0.27141 0.89084 0.80890 0.77149 0.03572 0.13470 0.12901 1.17440 0.81411 0.76668 0.30418 0.88028 0.84756 0.84068 -0.16271 -0.02949 0.09040 1.17434 0.81406 0.74792 0.55798 0.93086 0.86889 0.82699 0.18931 0.12944 0.20380 1.17436 0.81410 0.75233 0.54937 0.88706 0.90513 0.83148 0.04229 0.17544 0.21814 1.17442 0.81416 0.75675 0.51494 0.91141 0.87808 0.81408 -0.03014 0.15853 0.20940 1.17442 0.81412 0.75617 0.53350 0.93684 0.86124 0.80288 0.14106 0.03832 0.15622 1.17441 0.81419 0.75404 0.52882 0.91716 0.87576 0.81423 0.06128 0.13511 0.17920 0.51140 0.29043 0.50830 0.24424 0.51019 0.25825 0.50773 0.25581 0.51252 0.28169 0.50998 0.25541 0.51206 0.20643 0.51294 0.22869 0.50673 0.24176 0.50631 0.24285 0.51418 0.23720 0.51461 0.25134 0.48669 0.17769 0.48926 0.17032 0.49123 0.19156 0.49042 0.18798 0.49185 0.16990 0.51578 0.25309 0.50590 0.18677 0.51588 0.25635 0.51565 0.25761 0.51568 0.25528 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 N N N N 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 H -0.255392 -0.321482 -0.094687 -0.171457 -0.632072 -0.613227 -0.451550 0.189561 0.331098 -0.719712 -0.682311 0.226052 -0.533806 0.435083 -0.358641 -0.021101 -0.664986 -0.390852 -0.214408 0.179791 0.473911 -0.443595 -0.349691 -0.201626 -0.214767 -0.254192 0.198167 0.247466 0.231562 0.236452 0.205792 0.234615 0.281516 0.258370 0.251511 0.250835 0.248623 0.234043 0.335617 0.340413 0.317211 0.321596 0.338247 0.231138 0.307334 0.227775 0.226735 0.229039 0.00000 1.07008051e+00 -7.17514345e-01 6.19485301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7199 -1.8237 1.5746 3.6336 -160.9728 -144.3441 -150.7321 -16.0472 -11.7323 -3.6693 -8.9565 7.6722 1.2842 -16.0472 -11.7323 -3.6693 18.1282 5.4735 30.3214 53.4457 54.7620 5.7218 51.6362 6.4128 19.5634 -9.9467 -10290.4147 -3112.4749 -1295.6448 -672.6286 -286.4759 -287.6977 -291.5305 38.7082 -227.1982 -2153.9079 -2024.9274 -707.1305 -162.9652 -203.3877 -154.5715 0 -1139.5029512 4.313E-9 1.82E-5 -6.6589055,5.7041154,0.9547902,-11.9306989,-8.7226622,-2.7280684 C01[X(C19H22N6O1)] 1.0700805 -0.7175143 0.6194853 @ -0.000039552 0.000013308 -0.000023379 0.000040802 0.000007745 -0.000032671 -0.000016905 -0.000041452 0.000021001 0.000049622 0.000031881 0.000011453 -0.000026519 -0.000002593 -0.000031944 0.000063086 0.000020163 0.000040270 0.000002936 -0.000023009 -0.000005483 0.000028781 0.000042328 -0.000045467 -0.000009515 -0.000025176 -0.000003042 -0.000019518 0.000004858 0.000009196 -0.000000176 -0.000018100 0.000028840 -0.000069362 -0.000030006 0.000042338 0.000017702 -0.000002067 -0.000023382 0.000023472 0.000002731 0.000016103 -0.000005031 -0.000009696 -0.000008056 -0.000049352 -0.000025856 -0.000017444 -0.000020698 0.000012697 -0.000026143 -0.000012797 0.000005196 -0.000002043 0.000002293 -0.000002629 -0.000004109 0.000032100 0.000009168 0.000028549 -0.000010154 0.000011675 0.000004917 -0.000002648 -0.000011449 0.000000732 0.000001149 0.000008616 -0.000011563 -0.000005916 0.000012138 0.000001603 0.000000416 -0.000008931 -0.000005260 0.000009337 0.000004934 0.000009326 0.000007935 -0.000000406 -0.000007514 0.000005167 -0.000000565 0.000011336 -0.000001976 -0.000002480 0.000014101 0.000000697 0.000001192 0.000005543 -0.000000192 -0.000000827 0.000001757 0.000002052 -0.000001787 0.000005348 -0.000007799 0.000004261 0.000005172 0.000003861 -0.000007445 -0.000004696 -0.000011328 0.000005629 0.000006812 0.000016871 -0.000000194 -0.000008540 -0.000007114 -0.000000050 -0.000004646 -0.000004507 -0.000004155 -0.000004349 0.000006492 0.000005937 0.000000708 0.000003988 -0.000012076 0.000018915 -0.000019616 0.000010518 0.000007940 -0.000000517 -0.000005521 -0.000016140 -0.000004344 0.000012293 -0.000014811 0.000019469 0.000000705 0.000005816 0.000007288 -0.000002118 -0.000003598 0.000000046 -0.000000130 0.000005745 -0.000000079 0.000007702 -0.000000402 0.000000052 0.000003040 0.000001162 328.2428999999998 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283278 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2428999999998 0 1 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21286.inp" -scrdir="/scratch/" chk=000283278-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 000283278 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 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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| 0.000203 0.000048 0.073715 0.024977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303190e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2241.8855860788 304 712 304 93 93 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 0 328.2428999999998 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075635 0.000000 8.532998 2.479969 0.000000 9.005339 2.407079 2.456218 0.000000 7.999598 2.377069 4.175193 2.331505 0.000000 10.198563 4.085306 2.345157 2.331744 4.636476 0.000000 2.351553 5.349514 6.550002 7.440281 6.830373 8.459620 0.000000 7.694916 1.549254 1.468844 2.862226 3.763365 3.668171 5.656709 0.000000 5.985796 1.440271 3.784458 3.711963 2.799218 5.491829 4.406318 2.609272 0.000000 6.770080 2.520219 2.436904 4.233933 4.884047 4.748810 4.552575 1.541848 2.923088 0.000000 8.763222 2.517903 2.473611 3.544133 4.352925 4.353140 6.677437 1.554482 3.365328 2.549655 0.000000 7.967412 1.390469 2.796670 1.338547 1.380421 3.527095 6.466796 2.503749 2.469826 3.750364 3.255553 0.000000 4.719211 2.469949 4.498215 4.475432 3.454864 6.099814 3.390196 3.541512 1.419657 3.422795 4.595919 3.308511 0.000000 3.739588 3.778192 5.857220 5.835715 4.509807 7.517223 2.867803 4.792394 2.471652 4.455339 5.677858 4.607639 1.417433 0.000000 6.416642 2.489633 4.754176 4.640710 3.462799 6.522362 4.917267 3.399327 1.418836 3.691969 3.556474 3.387754 2.451375 2.851638 0.000000 9.126449 2.716020 1.328469 1.412639 3.589190 1.383346 7.343642 2.385415 4.137263 3.613214 3.196808 2.320406 4.849441 6.259658 5.143896 0.000000 2.450224 5.023837 6.864562 6.892956 5.625935 8.406246 2.481057 5.966717 3.865213 5.441917 7.014441 5.761650 2.555581 1.518670 4.369905 7.256074 0.000000 4.406542 4.273109 6.509065 6.453338 4.940192 8.286044 3.601978 5.245608 2.833074 4.974926 5.772031 5.145298 2.440880 1.421562 2.452682 6.951238 2.552174 0.000000 5.736091 3.776235 6.047657 5.952071 4.500034 7.856481 4.571963 4.677078 2.450053 4.657375 4.861187 4.650892 2.818147 2.460844 1.414152 6.481387 3.851581 1.411607 0.000000 1.266038 5.828188 7.327920 7.818899 6.865894 9.051692 1.388134 6.445618 4.743175 5.564194 7.503752 6.766336 3.505743 2.607751 5.222151 7.935524 1.553165 3.408471 4.666263 0.000000 3.003920 6.313123 7.127175 8.376407 8.032286 9.115279 1.425972 6.314871 5.517740 4.980866 7.273531 7.510518 4.655491 4.254874 5.986809 8.074281 3.868856 4.844100 5.682299 2.538472 0.000000 4.400471 6.105033 6.525850 8.125298 8.116553 8.619327 2.430118 5.765545 5.535616 4.285870 6.610845 7.383911 4.972260 4.888752 5.998190 7.623135 4.869270 5.397935 5.929978 3.765570 1.421650 0.000000 2.928782 7.688114 8.491288 9.713755 9.300148 10.415244 2.501943 7.725395 6.846310 6.382789 8.691613 8.846423 5.881390 5.304730 7.275682 9.418823 4.603852 5.848663 6.821324 3.073279 1.420610 2.459105 0.000000 5.400682 7.330524 7.451097 9.264373 9.430723 9.522899 3.730992 6.800211 6.860582 5.266736 7.547289 8.616759 6.364563 6.289153 7.279757 8.622666 6.206464 6.734928 7.216156 4.980797 2.454310 1.408897 2.837489 0.000000 4.292228 8.681986 9.207169 10.673627 10.458512 11.161488 3.771906 8.511467 7.946346 7.063684 9.408696 9.888488 7.090170 6.613049 8.354396 10.231746 5.999562 7.096633 7.957735 4.480089 2.442917 2.815772 1.411995 2.440157 0.000000 5.365708 8.541587 8.761359 10.487273 10.531306 10.770803 4.262603 8.123507 7.967572 6.604389 8.917577 9.801776 7.310005 7.044043 8.370849 9.890149 6.693335 7.491576 8.143394 5.278146 2.838119 2.448753 2.462290 1.414823 1.413601 0.000000 6.303428 2.813349 3.416383 4.912776 5.122152 5.732976 4.057390 2.208307 2.702022 1.105057 2.795032 4.182909 3.215447 3.968360 3.122947 4.510073 5.036502 4.245851 3.884050 5.095759 4.501632 3.851488 5.913417 4.897625 6.627523 6.216377 0.000000 7.526408 3.464444 2.623700 4.828272 5.807882 4.875201 5.234503 2.149024 3.998312 1.102111 2.782220 4.578539 4.512425 5.497734 4.653530 3.940170 6.416291 5.972084 5.607995 6.372704 5.399205 4.451894 6.748371 5.174984 7.228873 6.565019 1.796610 0.000000 6.118449 2.759143 2.692089 4.342881 4.943087 4.769216 3.988908 2.184163 3.063161 1.103821 3.510741 3.875049 3.109609 4.159581 4.109399 3.731619 4.898459 4.965262 4.946226 4.956282 4.442168 3.892033 5.802178 4.938009 6.535773 6.187171 1.810254 1.783074 0.000000 9.389852 3.476602 2.678252 4.240602 5.372161 4.499025 7.190953 2.179398 4.347132 2.810840 1.103832 4.189429 5.477909 6.548966 4.553035 3.572545 7.819850 6.665881 5.786440 8.150648 7.599575 6.753824 8.997395 7.517826 9.567964 8.923002 3.161382 2.590254 3.814711 0.000000 8.427741 2.809772 3.441138 4.325262 4.612757 5.405529 6.369774 2.214098 3.178725 2.788539 1.105631 3.740109 4.454623 5.316617 2.957947 4.179266 6.720587 5.165260 4.127574 7.182168 6.975024 6.358040 8.374783 7.314623 9.107874 8.655371 2.577719 3.131198 3.806737 1.793616 0.000000 9.486339 2.737060 2.757479 3.107563 3.984106 4.085431 7.514028 2.195776 3.736115 3.508430 1.104544 2.998268 5.052646 6.179209 3.872483 3.019282 7.559075 6.242513 5.243498 8.220306 8.219306 7.637669 9.639463 8.617373 10.418727 9.977019 3.804896 3.791523 4.352843 1.788551 1.803129 0.000000 4.763109 2.664870 4.244318 4.254309 3.577914 5.630740 3.508569 3.617755 2.167486 3.477678 4.927793 3.301591 1.096751 2.187898 3.435519 4.517052 2.777963 3.442672 3.914634 3.617969 4.698365 5.016364 5.878326 6.368715 7.060415 7.283966 3.575529 4.506356 2.863784 5.726205 5.010319 5.370548 0.000000 7.481355 2.716672 4.730888 4.578323 3.609172 6.434194 5.887801 3.386896 2.177768 3.945484 3.071877 3.461736 3.441991 3.946557 1.094964 5.081139 5.464854 3.448149 2.186933 6.283276 6.858320 6.708711 8.176576 7.910105 9.177509 9.074934 3.434343 4.764233 4.587275 4.066973 2.363200 3.222370 4.334000 0.000000 2.859527 5.036428 6.713441 6.603991 5.440738 8.014658 3.016317 6.024145 4.101250 5.598410 7.230898 5.589765 2.695407 2.172127 4.881567 6.976407 1.107128 3.433614 4.609980 2.145626 4.331773 5.298740 5.028674 6.614280 6.399390 7.094508 5.406024 6.570398 4.900674 8.033773 7.099220 7.713209 2.494295 5.955456 0.000000 2.556745 5.851516 7.844914 7.680475 6.164454 9.331121 3.301795 6.899250 4.607346 6.448293 7.852707 6.497467 3.406739 2.178191 4.888918 8.168414 1.103381 2.740324 4.123211 2.127301 4.604100 5.716635 5.126792 7.005228 6.534483 7.364073 5.969651 7.438156 5.966807 8.706822 7.479371 8.338355 3.734054 5.965037 1.772137 0.000000 4.168803 5.369407 7.583928 7.533555 5.929222 9.374009 3.843720 6.310284 3.929403 5.941335 6.789981 6.219463 3.435027 2.180529 3.444520 8.043970 2.752552 1.096346 2.177396 3.422908 5.004097 5.728635 5.794924 6.996013 7.048048 7.584236 5.143092 6.895455 5.903439 7.653826 6.112826 7.275533 4.352296 4.353130 3.765317 2.555689 0.000000 6.428466 4.661778 6.874168 6.760368 5.267421 8.693027 5.373608 5.461515 3.441888 5.468790 5.379539 5.483544 3.913634 3.451068 2.175997 7.314909 4.726263 2.175417 1.095510 5.454775 6.383621 6.601407 7.450462 7.806711 8.529899 8.700531 4.611842 6.333697 5.877871 6.259734 4.503133 5.707977 5.010085 2.516921 5.563949 4.833204 2.504736 0.000000 8.773115 3.281281 4.713258 2.483713 1.016736 4.676028 7.720793 4.547171 3.809124 5.750425 5.096264 2.050083 4.362768 5.385041 4.447563 3.872174 6.391724 5.847010 5.439797 7.684728 8.935251 9.042131 10.177678 10.350197 11.347887 11.439913 6.075021 6.621143 5.767311 6.062539 5.453156 4.578139 4.356758 4.523089 6.096166 6.874480 6.793539 6.160170 0.000000 7.476062 2.607048 4.802059 3.265400 1.016230 5.561122 6.440203 4.111478 2.476737 5.044574 4.624894 2.105212 3.070591 3.879698 2.876888 4.420750 5.051740 4.138972 3.709172 6.367682 7.710132 7.905694 8.940215 9.260513 10.150729 10.307418 5.068077 6.046643 5.121453 5.704688 4.645804 4.366311 3.446371 3.151093 5.001399 5.472011 5.071855 4.438449 1.769519 0.000000 10.536943 4.709866 2.552297 3.270107 5.561189 1.015576 8.706638 4.002400 6.097827 4.864893 4.655659 4.370895 6.664703 8.072368 7.133699 2.078006 8.911642 8.866182 8.457450 9.409039 9.216453 8.600993 10.490916 9.378400 11.123203 10.629854 5.914082 4.772797 4.876596 4.570318 5.740490 4.531161 6.157636 7.045278 8.528298 9.889372 9.947174 9.294947 5.664173 6.447927 0.000000 10.703007 4.606334 3.251687 2.461315 4.645122 1.015281 9.104298 4.457838 5.980346 5.618578 5.104468 3.768283 6.552571 7.957868 7.005820 2.073638 8.815724 8.742231 8.327318 9.579119 9.846691 9.445274 11.127963 10.397848 11.934994 11.616030 6.562481 5.834221 5.589803 5.346025 6.122935 4.681184 6.054571 6.914430 8.350677 9.683626 9.822947 9.160274 4.462733 5.634416 1.774499 0.000000 3.220293 4.370361 5.617743 6.523345 5.982372 7.590733 1.025147 4.657695 3.461823 3.604181 5.659692 5.542421 2.595910 2.364899 4.021392 6.426101 2.532235 3.119951 3.872673 2.050683 2.084998 2.541252 3.385108 3.946983 4.527572 4.764401 3.090962 4.366391 3.125380 6.203295 5.365832 6.489256 2.819332 4.958289 3.052549 3.486840 3.626985 4.745953 6.905385 5.631051 7.864038 8.253275 0.000000 4.903316 5.168538 5.515235 7.185226 7.295276 7.677944 2.639414 4.716872 4.720260 3.220003 5.525308 6.476978 4.366862 4.525933 5.207328 6.650476 4.820085 5.019210 5.340240 4.024000 2.187181 1.097983 3.453901 2.174855 3.913746 3.442120 2.791750 3.385089 2.947075 5.656975 5.306041 6.561769 4.453720 5.834461 5.230765 5.752811 5.530136 6.045233 8.229832 7.141943 7.670574 8.527665 2.299749 0.000000 2.212040 8.078034 9.086520 10.082959 9.464670 10.925002 2.744342 8.303517 7.134305 7.062695 9.315339 9.156856 6.036412 5.281475 7.550651 9.914135 4.324354 5.836005 6.965512 2.783212 2.175059 3.444246 1.091329 3.928753 2.189000 3.456335 6.583715 7.543702 6.433149 9.718293 8.979422 10.205366 6.030649 8.519833 4.727007 4.656867 5.641746 7.585308 10.306589 9.040105 11.072957 11.570967 3.750995 4.350306 0.000000 6.433760 7.473122 7.300574 9.310423 9.697107 9.378909 4.598393 6.726664 7.165313 5.190253 7.346839 8.767053 6.855793 6.941482 7.564343 8.541956 7.031784 7.341127 7.643858 5.916265 3.443611 2.169127 3.933011 1.095547 3.436912 2.182398 4.896608 4.874759 5.002361 7.160862 7.161039 8.439484 6.861946 8.068915 7.423196 7.880985 7.688556 8.201299 10.612648 9.600379 9.141915 10.304313 4.628530 2.494619 5.024243 0.000000 4.722434 9.719228 10.269524 11.697039 11.425615 12.182525 4.661299 9.590331 8.946818 8.151371 10.499782 10.902544 8.028680 7.462801 9.338651 11.272914 6.709176 7.928819 8.861959 5.158708 3.431886 3.911637 2.165675 3.434875 1.095874 2.177501 7.715232 8.316907 7.597376 10.663548 10.187409 11.505039 7.981376 10.185659 7.084891 7.129368 7.776651 9.400299 12.300359 11.092562 12.139216 12.938975 5.497871 5.009611 2.510765 4.345949 0.000000 6.380653 9.490274 9.545766 11.388036 11.538653 11.535130 5.357621 8.966962 8.975361 7.430311 9.702602 10.757134 8.367278 8.129691 9.359919 10.711889 7.785660 8.546372 9.152457 6.357974 3.933246 3.441654 3.453071 2.182766 2.183290 1.095130 7.075800 7.267688 7.054560 9.612884 9.454851 10.781077 8.326375 10.015872 8.174116 8.442483 8.623442 9.670017 12.445723 11.341445 11.321007 12.406898 5.839051 4.346769 4.361760 2.518972 2.514161 0.000000 C19H22N6O 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 0 328.2428999999998 AuxInfo=1/0/N:10,11,26,24,25,19,18,22,23,15,13,17,14,21,9,20,16,12,8,6,5,7,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2,26.1/rA:48O1NN2N2NNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;s9;s13;s9;s3s4s6;s14;s14;s15s18;s1s7s17;s7;s21;s21;s22;s23;s24s25;s10;s10;s10;s11;s11;s11;s13;s15;s17;s17;s18;s19;s5;s5;s6;s6;s7;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3162997 0.1114121 0.0943701 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= 20100 NPrTT= 102990 LenC2= 16848 LenP2D= 51836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.46D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1138.97080535103 -1139.12333543062 -0.152530079592 -1139.19643052975 -0.073095099124 -1138.36829545518 0.828135074566 -1139.44287120488 -1.074575749696 -1139.48769038669 -0.044819181815 -1139.50133752367 -0.013647136980 -1139.50253751932 -0.001199995653 -1139.50265286159 -0.000115342265 -1139.50268383374 -0.000030972154 -1139.50293724812 -0.000253414381 -1139.50294870220 -0.000011454080 -1139.50294624638 0.000002455829 -1139.50294940126 -0.000003154885 -1139.50294947644 -0.000000075181 -1139.50294947769 -0.000000001252 -1139.50294947797 -0.000000000276 -1139.50294947805 -0.000000000077 -1139.50294947804 0.000000000008 -1139.50294948 19 1.133876372879e+03 -7.136229890244e+03 2.620964981809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 939523308 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= 720000000 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= 1.96D-14 1.00D-09 XBig12= 5.57D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.65D+02 2.38D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.02D-01 5.45D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.97D-04 8.00D-04. 100 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.85D-08 1.83D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.90D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.20D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 692 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.341 14.424 275.249 9.166 -5.261 190.085 540.184 56.752 529.430 8.163 -21.554 367.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8427.400S 2018-03-30T10:57:02.000+02:00 -18.74289 -14.04686 -14.03220 -14.02137 -13.99204 -13.96766 -13.94978 -10.01347 -10.01267 -9.97830 -9.97584 -9.96836 -9.95654 -9.94369 -9.93276 -9.93053 -9.92970 -9.92959 -9.92497 -9.91121 -9.90974 -9.90616 -9.90394 -9.90003 -9.88437 -9.88116 -0.95675 -0.92917 -0.86842 -0.86376 -0.84100 -0.80451 -0.78254 -0.77512 -0.77135 -0.73014 -0.69772 -0.68473 -0.68137 -0.67738 -0.65273 -0.62173 -0.59748 -0.58177 -0.56801 -0.56231 -0.55804 -0.55483 -0.51988 -0.51263 -0.49474 -0.49157 -0.48779 -0.46396 -0.45715 -0.44949 -0.44446 -0.43628 -0.42634 -0.41445 -0.40646 -0.39848 -0.39670 -0.39584 -0.39266 -0.39002 -0.38075 -0.37515 -0.36072 -0.35645 -0.35237 -0.34925 -0.34325 -0.33750 -0.33229 -0.32970 -0.32165 -0.31975 -0.31497 -0.31178 -0.30632 -0.30357 -0.27035 -0.25575 -0.25509 -0.24460 -0.22737 -0.22036 -0.20690 -0.19907 -0.19667 -0.17892 -0.16729 -0.07130 -0.06765 -0.05219 -0.03869 -0.02191 -0.00396 0.03766 0.05156 0.05710 0.06321 0.06976 0.07948 0.08616 0.09315 0.09959 0.10067 0.10318 0.10814 0.11584 0.12132 0.12313 0.12831 0.13210 0.13618 0.13806 0.13887 0.14239 0.14556 0.14856 0.15931 0.17005 0.17623 0.17797 0.18137 0.18908 0.19237 0.19309 0.19787 0.20129 0.21121 0.21457 0.21985 0.22206 0.22525 0.23149 0.24201 0.24407 0.25000 0.25584 0.26109 0.26541 0.26565 0.27556 0.28017 0.28818 0.29087 0.29650 0.30520 0.30661 0.31317 0.31317 0.31551 0.32347 0.33174 0.33422 0.33556 0.34302 0.34610 0.34789 0.35477 0.35663 0.36021 0.36585 0.36616 0.37478 0.38303 0.38554 0.38700 0.39088 0.39891 0.39974 0.40408 0.40866 0.40911 0.41342 0.42426 0.42782 0.43152 0.43421 0.44199 0.44879 0.45299 0.46455 0.47244 0.47843 0.48227 0.48578 0.49782 0.50462 0.50660 0.51461 0.52420 0.53044 0.53875 0.54618 0.56650 0.57141 0.57676 0.59079 0.59217 0.60136 0.60700 0.61503 0.61863 0.62251 0.63511 0.65177 0.65575 0.66303 0.67136 0.68389 0.69532 0.70847 0.71115 0.71862 0.72962 0.74291 0.76073 0.77548 0.78762 0.80335 0.81737 0.84156 0.85499 0.86225 0.88022 0.88357 0.90271 0.90438 0.91168 0.92243 0.92431 0.92705 0.94720 0.94891 0.95820 0.96441 0.97485 0.98479 0.99292 0.99989 1.02019 1.02740 1.03321 1.03905 1.06039 1.06653 1.08885 1.09551 1.10367 1.11819 1.13473 1.13878 1.15336 1.15890 1.16718 1.20034 1.22052 1.23645 1.25878 1.29149 1.30664 1.32866 1.34677 1.35463 1.36521 1.40404 1.40738 1.42473 1.48385 1.49667 1.51820 1.52437 1.56942 1.69640 22.28729 22.32637 22.42481 22.44474 22.47102 22.52789 22.54389 22.54919 22.55753 22.56504 22.63038 22.63251 22.64537 22.65355 22.66143 22.68321 22.68541 22.76688 22.77659 31.46596 31.48392 31.50871 31.56555 31.58462 31.59143 41.55142 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 N N N N 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 H -0.255253 -0.321405 -0.094622 -0.171484 -0.631922 -0.613209 -0.451426 0.189727 0.331030 -0.719819 -0.682321 0.225809 -0.533607 0.435105 -0.358739 -0.021220 -0.664961 -0.390873 -0.214412 0.179341 0.473888 -0.443725 -0.349506 -0.201567 -0.214798 -0.254170 0.198188 0.247499 0.231593 0.236441 0.205793 0.234614 0.281494 0.258403 0.251487 0.250821 0.248621 0.234033 0.335615 0.340428 0.317201 0.321590 0.338261 0.231171 0.307328 0.227745 0.226767 0.229049 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 26 O N N N N N N C C C C C C C C C C C C C C C C C C C -0.255253 -0.321405 -0.094622 -0.171484 0.044121 0.025582 -0.113165 0.189727 0.331030 -0.042540 -0.005474 0.225809 -0.252113 0.435105 -0.100336 -0.021220 -0.162654 -0.142252 0.019621 0.179341 0.473888 -0.212555 -0.042178 0.026178 0.011969 -0.025121 0.00000 -9.74567193e-01 6.98800536e-01 7.78055540e-01 3.20340779e+02 1.44241087e+01 2.75248632e+02 9.16577349e+00 -5.26126307e+00 1.90085367e+02 0.0003 0.0005 0.0006 1.1957 3.8937 4.8635 10.7239 17.8951 22.5171 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 10.1271 17.6948 22.4482 37.0218 46.5410 68.0994 75.9952 84.3667 95.1686 124.0350 144.4025 191.4912 210.8918 223.8642 233.8153 243.8031 256.6177 265.9833 273.1526 305.1741 318.5486 326.9227 338.2856 359.0268 367.7566 380.6722 391.4472 408.2549 434.4586 439.6591 471.8696 493.1863 502.3881 508.8982 519.3253 523.9510 534.4730 551.9527 569.1785 591.4521 611.9411 617.5641 627.2821 669.2731 682.3449 689.8823 693.0194 701.5826 719.0887 725.1810 770.9068 804.3139 812.0205 833.8574 845.9250 853.6254 863.0564 908.8674 912.9906 920.3123 921.3757 926.7101 934.5493 947.8357 974.5316 983.6089 984.9746 987.4254 990.2556 998.2400 1001.1758 1026.9885 1052.9389 1088.9206 1089.2744 1105.3947 1120.1733 1130.0821 1159.0926 1172.4112 1179.8083 1180.0337 1188.2256 1191.7152 1194.3104 1244.6502 1260.4491 1275.3220 1293.9933 1300.5621 1322.8496 1363.0764 1366.1336 1380.3788 1385.0820 1402.1754 1427.7091 1430.3584 1447.5703 1449.8117 1453.6598 1459.4712 1468.6908 1474.0171 1476.7520 1485.6429 1515.1052 1533.0691 1569.7011 1582.7055 1598.7646 1601.1307 1608.0365 1614.4929 1617.9326 1622.4506 2981.2282 2988.2704 3003.5761 3074.9130 3081.4060 3089.6360 3094.1312 3108.2215 3113.4443 3128.8346 3131.9958 3132.2805 3144.6155 3146.0944 3164.5704 3165.1136 3193.9256 3484.6294 3553.2462 3567.5370 3708.1908 3729.4936 4.5397 5.2301 4.5296 4.6813 5.1126 6.1481 4.4333 4.9871 4.1663 4.3192 4.9836 5.3986 4.2788 1.5268 2.1466 2.9889 3.7323 2.9326 1.1573 2.5594 2.8393 6.6847 2.5210 5.4251 2.9386 1.2106 1.1729 2.9243 3.8847 3.3508 3.4578 2.4489 2.4416 2.5190 3.5666 1.3917 1.5550 4.3576 3.9481 4.5849 6.1736 5.4086 5.9853 7.1043 4.8375 1.5789 3.0476 1.7530 2.2072 9.1032 1.6828 2.2511 2.3488 5.1707 1.2710 4.1702 3.1158 1.6549 2.3446 1.4366 2.1100 1.4724 2.1770 1.7938 1.3534 1.6323 5.2557 4.8398 1.3920 2.3338 1.3076 2.1370 3.1700 1.6432 1.5754 1.9292 2.1345 2.0412 1.5031 1.0528 1.9359 1.1335 1.1546 2.3212 2.6192 3.6335 2.1091 1.8950 2.3460 1.3876 1.4329 1.2394 7.2570 1.2616 6.2412 4.1543 3.0233 2.3169 3.9374 1.0620 1.1270 1.1065 1.0886 2.1215 1.1500 2.3135 2.0644 2.5381 1.8334 5.5318 5.7519 4.7143 2.4450 5.5128 2.1959 5.9308 1.0347 1.0357 1.0638 1.0974 1.1002 1.1004 1.1000 1.0986 1.0884 1.0874 1.0869 1.0919 1.0935 1.0924 1.0987 1.0998 1.0952 1.0763 1.0444 1.0437 1.1053 1.1058 0.0003 0.0010 0.0013 0.0038 0.0065 0.0168 0.0151 0.0209 0.0222 0.0392 0.0612 0.1166 0.1121 0.0451 0.0691 0.1047 0.1448 0.1222 0.0509 0.1404 0.1698 0.4209 0.1700 0.4120 0.2342 0.1034 0.1059 0.2872 0.4320 0.3816 0.4536 0.3510 0.3631 0.3844 0.5667 0.2251 0.2617 0.7822 0.7536 0.9450 1.3621 1.2153 1.3876 1.8749 1.3270 0.4427 0.8624 0.5084 0.6724 2.8206 0.5892 0.8580 0.9125 2.1183 0.5359 1.7904 1.3674 0.8054 1.1515 0.7169 1.0554 0.7450 1.1203 0.9495 0.7573 0.9304 3.0042 2.7803 0.8042 1.3702 0.7722 1.3279 2.0707 1.1480 1.1013 1.3889 1.5780 1.5358 1.1898 0.8526 1.5877 0.9299 0.9604 1.9422 2.2012 3.3164 1.9742 1.8159 2.3144 1.3829 1.4774 1.3567 7.9798 1.4163 7.0545 4.8123 3.6309 2.7928 4.8611 1.3153 1.4031 1.3886 1.3835 2.7158 1.4776 3.0084 2.7921 3.5146 2.6616 8.1642 8.6622 7.1206 3.7249 8.4664 3.3868 9.1983 5.4180 5.4489 5.6545 6.1132 6.1546 6.1889 6.2047 6.2532 6.2159 6.2722 6.2817 6.3120 6.3707 6.3703 6.4827 6.4917 6.5828 7.7000 7.7690 7.8266 8.9549 9.0622 0.0575 1.0081 1.8922 0.0783 0.1210 4.4403 1.0383 0.9315 1.5575 0.1158 1.3049 5.6989 1.8295 1.2768 1.5480 1.2670 0.4879 2.0231 0.7065 9.8530 1.1095 2.5434 2.6881 1.4264 25.7459 138.2764 248.0028 0.0698 1.4972 12.7168 17.2281 39.5385 37.5726 14.3639 1.0065 4.6245 54.6779 5.0743 4.1030 1.2698 0.2631 4.3484 0.7281 3.5987 1.4702 2.0799 10.1675 50.3410 30.9500 33.2871 88.8140 25.5270 43.1286 11.4049 0.1234 0.6168 5.3499 0.8814 2.7750 11.2301 6.9671 2.5144 9.1358 5.6850 0.3035 3.6415 0.6583 0.6617 0.3240 4.8081 2.7241 5.2832 10.4919 11.2899 19.3497 4.0551 2.1948 33.9260 32.9862 1.0572 12.3306 5.0777 2.4572 22.8423 43.4867 28.8762 30.1480 39.3821 61.8526 5.5707 27.8790 41.8629 0.8865 17.5776 39.5189 346.5315 20.3440 80.2498 152.5148 0.9418 12.8035 12.1224 13.4432 67.4963 20.4223 57.7631 292.6815 284.0501 240.2210 84.9926 280.1053 121.1387 395.8275 56.2194 442.0682 161.4440 18.5845 32.6537 11.0935 3.9211 20.7137 36.1425 12.5219 27.2887 13.2601 1.7870 1.1425 4.8125 29.6313 13.5461 11.0760 24.2641 6.8038 76.1857 58.2595 89.3768 53.6896 37.7296 8 7 7 7 7 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 1 -0.03 -0.01 -0.04 0.01 0.01 0.04 0.07 -0.01 0.05 0.10 -0.04 -0.10 0.06 -0.02 -0.11 0.19 -0.06 -0.09 -0.03 0.02 0.01 -0.02 0.02 0.09 0.00 0.01 0.05 -0.03 0.03 0.24 -0.16 0.06 0.03 0.06 -0.02 -0.06 0.00 0.03 0.05 -0.01 0.03 0.05 0.00 0.01 0.05 0.11 -0.04 -0.04 -0.01 0.04 0.05 0.00 0.02 0.05 0.00 0.01 0.05 -0.02 0.01 0.00 -0.04 0.00 -0.03 -0.04 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