Gaussian 09 GINC-KIMIK2031 CBGUSER 000232648 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8060.inp" -scrdir="/scratch/" chk=000232648.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 000232648 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 6 10 11 7 12 13 8 14 35 9 14 36 8 19 20 9 21 22 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 37 38 39 40 41 42 43 44 45 46 47 48 1.2237 1.4974 1.503 1.5006 1.4969 1.5007 1.5016 1.4849 1.422 1.0177 1.4898 1.4131 1.0147 1.5453 1.1119 1.1105 1.5464 1.1076 1.1145 1.1166 1.1126 1.1161 1.1087 1.5291 1.1111 1.1148 1.5297 1.1111 1.1141 1.53 1.1115 1.113 1.5276 1.112 1.1136 1.0956 1.0987 1.0947 1.0952 1.0989 1.0945 1.0959 1.0988 1.0942 1.104 1.0965 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 10 7 7 12 8 8 14 9 9 14 2 2 2 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 5 5 5 7 7 25 2 2 2 15 15 27 2 2 2 16 16 29 3 3 3 17 17 31 3 3 3 18 18 33 1 1 4 10 10 10 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 13 13 13 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 12 13 13 14 35 35 14 36 36 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.7507 111.6328 111.3009 111.4715 111.9541 111.5546 117.2371 114.4676 118.6733 117.9631 115.6309 119.9984 107.361 113.5208 109.7036 109.9488 109.8341 106.4625 106.1911 112.8889 112.4917 110.0649 109.2103 105.9937 112.3467 108.7702 108.087 110.1234 110.5044 106.8267 109.4845 110.8811 109.2517 109.427 110.5994 107.1766 109.8164 112.8073 108.4312 110.3095 109.0914 106.2526 110.1294 112.8628 107.9259 110.2556 108.9573 106.5553 110.0362 112.8297 108.1666 110.0452 108.8775 106.7475 110.9153 112.4179 107.465 109.9147 109.1884 106.7801 122.4247 122.5431 115.031 112.0908 110.8101 110.9641 106.8891 107.9765 107.9159 112.1035 110.6997 111.0217 106.9816 107.9391 107.9025 111.9944 110.7819 111.0808 106.8128 107.9584 108.0184 112.2951 111.2769 111.0723 106.5822 107.369 108.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 14 14 14 35 35 35 8 8 35 35 14 14 14 36 36 36 9 9 36 36 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 19 20 8 19 20 15 27 28 15 27 28 16 29 30 16 29 30 9 21 22 9 21 22 17 31 32 17 31 32 18 33 34 18 33 34 6 23 24 6 23 24 1 5 1 5 7 25 26 7 25 26 1 4 1 4 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 82.8863 -38.8444 -157.8018 -152.4917 85.7775 -33.1798 -159.1607 77.3514 -40.0466 76.0289 -47.459 -164.857 73.6883 -50.003 -167.4812 -161.9978 74.3109 -43.1673 122.9793 2.2906 -117.6107 -111.2738 128.0375 8.1361 -160.5628 76.1131 -41.7386 73.4698 -49.8543 -167.706 64.3673 -59.1451 -176.351 -169.9315 66.5562 -50.6497 78.4755 -43.7044 -159.3387 -67.3295 170.4906 54.8563 12.1509 -168.236 156.4865 -23.9005 -79.4575 41.3787 159.2854 128.5907 -110.5731 7.3335 12.3313 -167.2812 163.0222 -16.5903 176.33 -62.2609 55.5257 -59.7321 61.677 179.4636 57.1019 178.511 -63.7024 170.5535 48.8387 -69.0073 -66.951 171.3342 53.4882 49.0191 -72.6957 169.4582 -68.569 50.7503 170.6207 56.3705 175.6898 -64.4399 172.7229 -67.9578 51.9126 -68.8404 50.5295 170.348 56.3531 175.723 -64.4585 172.9622 -67.6679 52.1506 -69.4781 49.6619 169.7194 55.4593 174.5992 -65.3432 172.1345 -68.7256 51.332 -62.7004 56.6852 177.0507 62.237 -178.3774 -58.0119 179.0579 -61.5564 58.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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= 14196 NPrTT= 69846 LenC2= 11811 LenP2D= 36124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.34D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00139 0.00241 0.00265 0.00342 0.00357 0.00374 0.00376 0.00397 0.00414 0.00527 0.00544 0.00628 0.00667 0.00873 0.01137 0.01229 0.01507 0.01598 0.01814 0.03916 0.03941 0.03966 0.04116 0.04196 0.04453 0.04637 0.04819 0.05286 0.05306 0.05393 0.05406 0.05415 0.05440 0.05459 0.05475 0.05489 0.05496 0.05534 0.05565 0.05605 0.05638 0.05654 0.05751 0.05771 0.08920 0.09131 0.09328 0.09346 0.09368 0.09431 0.09483 0.09604 0.12515 0.12693 0.12797 0.12861 0.12877 0.12903 0.12965 0.13264 0.15191 0.15730 0.15962 0.15997 0.16000 0.16000 0.16001 0.16005 0.16008 0.16020 0.16034 0.16067 0.16078 0.16282 0.17973 0.18610 0.20343 0.20814 0.21394 0.21724 0.21902 0.21966 0.22031 0.22285 0.22708 0.22909 0.23357 0.25156 0.26391 0.26853 0.28130 0.28465 0.29451 0.29472 0.29687 0.29886 0.31427 0.31961 0.32007 0.32102 0.32176 0.32177 0.32233 0.32298 0.32306 0.32351 0.32393 0.32445 0.32482 0.32508 0.32555 0.32608 0.32702 0.32811 0.32820 0.33116 0.33274 0.33732 0.33809 0.33823 0.33871 0.34079 0.34118 0.34178 0.34212 0.34274 0.34289 0.34308 0.34459 0.35288 0.35821 0.36929 0.42179 0.43539 0.44799 0.45455 0.83089 RFO step: Lambda=-7.62023230D-08. 1 2 3 0.00204063 0.00000176 0.00000000 0.00000110 0.00000037 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.41030 2.80318 2.81763 2.80779 2.80586 2.80671 2.80841 2.77930 2.63864 1.92736 2.78454 2.63578 1.92715 2.93013 2.10882 2.09009 2.93263 2.09691 2.09569 2.08418 2.08721 2.08287 2.08807 2.91113 2.11539 2.08899 2.91156 2.11723 2.08897 2.91409 2.11946 2.09105 2.91312 2.11945 2.08865 2.08922 2.08622 2.09040 2.08922 2.08625 2.09060 2.08719 2.08660 2.09046 2.08823 2.08807 2.09073 1.95581 1.98686 1.97289 1.99482 1.97799 1.98693 2.10068 2.07690 2.10423 2.09823 2.08042 2.10430 1.93272 1.95768 1.90639 1.89109 1.90648 1.86785 1.94186 1.93027 1.93819 1.90795 1.88003 1.86311 1.97371 1.87521 1.91239 1.90457 1.91317 1.88231 1.97033 1.89611 1.90226 1.89108 1.91951 1.88242 1.97061 1.93629 1.88350 1.91711 1.90129 1.85050 1.97128 1.94663 1.87744 1.91558 1.89178 1.85631 1.97839 1.95204 1.87383 1.90706 1.88867 1.85863 1.97577 1.93538 1.88368 1.90583 1.89716 1.86208 2.13210 2.13222 2.01880 1.95498 1.92109 1.92698 1.88303 1.87867 1.89740 1.95258 1.92052 1.92898 1.88416 1.87717 1.89881 1.95688 1.92024 1.92454 1.88538 1.87580 1.89940 1.95932 1.92382 1.91854 1.88769 1.88121 1.89145 1.45450 -0.66054 -2.72839 -2.56248 1.60567 -0.46218 -2.65303 1.46948 -0.55068 1.35675 -0.80393 -2.82409 1.29677 -0.87037 -2.89960 -2.72878 1.38726 -0.64196 2.06308 -0.06093 -2.12612 -1.90470 2.25448 0.18929 -2.72724 1.39041 -0.64242 1.24478 -0.92074 -2.95358 1.11795 -1.03103 -3.06472 -2.84601 1.28819 -0.74550 1.52340 -0.57934 -2.61989 -1.56217 2.61827 0.57772 0.03522 -3.11783 3.11990 -0.03315 -1.40458 0.69337 2.74024 1.71415 -2.47107 -0.42420 -0.00814 -3.13827 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0.00018 0.00026 0.00022 -0.00113 -0.00105 -0.00109 0.00014 0.00015 0.00147 0.00148 -0.00078 -0.00060 -0.00060 -0.00165 -0.00146 -0.00146 0.00042 0.00041 0.00130 0.00128 -0.00001 -0.00010 -0.00011 -0.00010 -0.00020 -0.00021 -0.00001 -0.00011 -0.00012 -0.00002 -0.00021 -0.00017 -0.00010 -0.00029 -0.00026 -0.00001 -0.00020 -0.00017 0.00010 0.00009 0.00011 0.00023 0.00023 0.00024 0.00035 0.00034 0.00036 -0.00054 -0.00052 -0.00051 -0.00045 -0.00044 -0.00043 -0.00046 -0.00045 -0.00044 -0.00062 -0.00057 -0.00064 -0.00074 -0.00069 -0.00076 -0.00064 -0.00058 -0.00065 -0.00003 0.00005 -0.00004 -0.00012 -0.00004 -0.00013 -0.00005 0.00003 -0.00007 -0.00021 0.00005 0.00007 -0.00007 0.00009 0.00007 0.00008 -0.00003 0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00007 0.00001 -0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00003 -0.00008 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00003 -0.00003 -0.00006 -0.00009 -0.00034 0.00003 -0.00016 0.00018 0.00000 -0.00020 0.00019 -0.00017 -0.00002 -0.00006 0.00004 0.00029 -0.00007 -0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00006 0.00016 -0.00010 0.00009 -0.00019 0.00006 -0.00003 0.00002 0.00009 -0.00012 0.00005 -0.00004 0.00001 -0.00006 -0.00004 -0.00010 0.00011 0.00000 0.00010 -0.00007 0.00003 -0.00005 0.00001 0.00009 -0.00001 -0.00009 -0.00016 0.00007 -0.00001 0.00011 0.00011 0.00010 -0.00012 -0.00007 0.00000 0.00005 0.00005 0.00006 0.00001 -0.00006 -0.00006 0.00005 0.00009 -0.00009 0.00005 -0.00003 -0.00007 0.00000 0.00009 -0.00003 0.00001 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00006 -0.00006 -0.00004 0.00000 -0.00004 0.00113 0.00121 0.00135 0.00111 0.00119 0.00133 0.00091 0.00084 0.00080 0.00090 0.00083 0.00079 0.00024 0.00026 0.00028 0.00022 0.00024 0.00026 0.00101 0.00103 0.00099 0.00036 0.00038 0.00034 -0.00196 -0.00174 -0.00183 -0.00143 -0.00121 -0.00130 -0.00015 -0.00013 -0.00008 -0.00066 -0.00064 -0.00059 0.00039 0.00060 0.00064 -0.00065 -0.00044 -0.00040 0.00029 0.00038 0.00134 0.00143 -0.00073 -0.00060 -0.00061 -0.00102 -0.00089 -0.00090 0.00084 0.00075 0.00113 0.00104 0.00004 -0.00012 -0.00023 -0.00006 -0.00022 -0.00033 0.00004 -0.00012 -0.00023 -0.00047 -0.00063 -0.00064 -0.00054 -0.00069 -0.00071 -0.00047 -0.00062 -0.00064 0.00080 0.00067 0.00072 0.00078 0.00065 0.00070 0.00096 0.00084 0.00089 -0.00011 -0.00019 -0.00014 -0.00012 -0.00020 -0.00015 -0.00007 -0.00015 -0.00010 -0.00037 -0.00038 -0.00043 -0.00066 -0.00068 -0.00072 -0.00048 -0.00050 -0.00054 -0.00003 0.00001 -0.00004 -0.00012 -0.00008 -0.00012 -0.00004 0.00000 -0.00004 2.41009 2.80322 2.81770 2.80772 2.80595 2.80679 2.80849 2.77927 2.63868 1.92734 2.78460 2.63577 1.92714 2.93006 2.10883 2.09007 2.93257 2.09690 2.09568 2.08418 2.08720 2.08287 2.08807 2.91109 2.11536 2.08896 2.91155 2.11722 2.08895 2.91404 2.11947 2.09103 2.91304 2.11949 2.08866 2.08925 2.08626 2.09042 2.08926 2.08628 2.09062 2.08723 2.08664 2.09048 2.08826 2.08811 2.09075 1.95580 1.98689 1.97286 1.99476 1.97791 1.98659 2.10072 2.07674 2.10440 2.09823 2.08022 2.10449 1.93254 1.95766 1.90633 1.89113 1.90678 1.86778 1.94185 1.93021 1.93820 1.90798 1.88001 1.86317 1.97387 1.87511 1.91249 1.90438 1.91323 1.88228 1.97035 1.89619 1.90215 1.89112 1.91948 1.88243 1.97056 1.93625 1.88339 1.91721 1.90128 1.85061 1.97121 1.94665 1.87739 1.91559 1.89187 1.85630 1.97830 1.95187 1.87391 1.90705 1.88878 1.85874 1.97588 1.93527 1.88361 1.90583 1.89720 1.86212 2.13216 2.13223 2.01874 1.95492 1.92114 1.92706 1.88294 1.87871 1.89737 1.95252 1.92052 1.92906 1.88413 1.87718 1.89881 1.95694 1.92019 1.92454 1.88537 1.87582 1.89938 1.95939 1.92388 1.91848 1.88765 1.88121 1.89141 1.45564 -0.65932 -2.72704 -2.56137 1.60686 -0.46085 -2.65212 1.47032 -0.54988 1.35765 -0.80310 -2.82330 1.29702 -0.87012 -2.89931 -2.72855 1.38750 -0.64170 2.06409 -0.05991 -2.12513 -1.90434 2.25486 0.18963 -2.72921 1.38867 -0.64425 1.24335 -0.92196 -2.95487 1.11780 -1.03116 -3.06480 -2.84668 1.28754 -0.74609 1.52379 -0.57874 -2.61925 -1.56283 2.61783 0.57732 0.03550 -3.11746 3.12124 -0.03172 -1.40532 0.69277 2.73963 1.71314 -2.47196 -0.42510 -0.00730 -3.13752 -3.12543 0.02754 -2.96607 -0.88030 1.17738 -0.81224 1.27353 -2.95198 1.21687 -2.98055 -0.92286 3.04560 0.94460 -1.10908 -1.10071 3.08148 1.02780 0.91748 -1.18351 3.04600 -1.06835 1.02646 3.12134 1.10285 -3.08552 -0.99065 3.12286 -1.06552 1.02936 -1.07455 1.01977 3.11732 1.10952 -3.07935 -0.98181 3.13015 -1.05872 1.03882 -1.13409 0.96448 3.05964 1.05544 -3.12918 -1.03401 3.07267 -1.11195 0.98322 -1.05847 1.04716 3.13097 1.10666 -3.07089 -0.98708 3.13188 -1.04567 1.03813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000012 0.007720 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008821e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 6 10 11 7 12 13 8 14 35 9 14 36 8 19 20 9 21 22 23 24 25 26 15 27 28 16 29 30 17 31 32 18 33 34 37 38 39 40 41 42 43 44 45 46 47 48 1.2755 1.4834 1.491 1.4858 1.4848 1.4852 1.4861 1.4707 1.3963 1.0199 1.4735 1.3948 1.0198 1.5506 1.1159 1.106 1.5519 1.1096 1.109 1.1029 1.1045 1.1022 1.105 1.5405 1.1194 1.1054 1.5407 1.1204 1.1054 1.5421 1.1216 1.1065 1.5416 1.1216 1.1053 1.1056 1.104 1.1062 1.1056 1.104 1.1063 1.1045 1.1042 1.1062 1.105 1.105 1.1064 -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 A84 A85 A86 A87 6 6 10 7 7 12 8 8 14 9 9 14 2 2 2 8 8 19 3 3 3 9 9 21 4 4 4 6 6 23 5 5 5 7 7 25 2 2 2 15 15 27 2 2 2 16 16 29 3 3 3 17 17 31 3 3 3 18 18 33 1 1 4 10 10 10 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 13 13 13 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 11 12 13 13 14 35 35 14 36 36 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.0598 113.8384 113.0382 114.2946 113.3308 113.8427 120.3603 118.9975 120.5634 120.2198 119.1993 120.5677 110.7366 112.167 109.2282 108.3516 109.2335 107.0197 111.2604 110.5965 111.0501 109.3177 107.7178 106.7483 113.0855 107.4414 109.5722 109.1239 109.6168 107.8481 112.8914 108.6389 108.9917 108.3507 109.9801 107.855 112.9077 110.9411 107.9164 109.8422 108.9358 106.0261 112.9459 111.5335 107.5695 109.7546 108.3909 106.3588 113.3537 111.8435 107.3628 109.2665 108.2126 106.4919 113.2035 110.8894 107.9268 109.1959 108.699 106.6892 122.1606 122.1671 115.6689 112.0122 110.0705 110.4076 107.8899 107.6396 108.7128 111.8748 110.0376 110.5224 107.9543 107.5537 108.7936 112.1212 110.0216 110.2679 108.0246 107.4753 108.8274 112.2605 110.2268 109.9244 108.1569 107.7852 108.3719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 14 14 14 35 35 35 8 8 35 35 14 14 14 36 36 36 9 9 36 36 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 19 20 8 19 20 15 27 28 15 27 28 16 29 30 16 29 30 9 21 22 9 21 22 17 31 32 17 31 32 18 33 34 18 33 34 6 23 24 6 23 24 1 5 1 5 7 25 26 7 25 26 1 4 1 4 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 83.337 -37.846 -156.3251 -146.8191 91.9979 -26.4812 -152.0072 84.1948 -31.5517 77.7362 -46.0618 -161.8083 74.2997 -49.8687 -166.1346 -156.3475 79.4842 -36.7818 118.2057 -3.4911 -121.8174 -109.1311 129.1721 10.8457 -156.2596 79.6649 -36.8079 71.3208 -52.7547 -169.2275 64.0541 -59.0737 -175.5954 -163.0645 73.8077 -42.714 87.2843 -33.1936 -150.1086 -89.506 150.0161 33.1011 2.0178 -178.6388 178.7574 -1.8992 -80.4767 39.7275 157.0045 98.2137 -141.5821 -24.3051 -0.4663 -179.8097 -179.1386 1.5179 -169.9459 -50.4309 67.4718 -46.5345 72.9805 -169.1167 69.7193 -170.7657 -52.8629 174.5269 54.1576 -63.5088 -63.0351 176.5956 58.9292 52.5949 -67.7744 174.5592 -61.2577 58.7736 178.7984 63.1437 -176.825 -56.8002 178.8712 -61.0975 58.9273 -61.5606 58.4397 178.6171 63.5773 -176.4223 -56.245 179.3482 -60.6515 59.5259 -64.9574 55.2825 175.3295 60.5102 -179.25 -59.203 176.0786 -63.6815 56.3655 -60.644 59.9975 179.3935 63.4139 -175.9446 -56.5486 179.4457 -59.9127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.463622 0.000000 4.146027 8.246403 0.000000 2.320609 3.792508 5.804787 0.000000 2.313946 5.790899 3.751948 2.391434 0.000000 3.351673 1.497411 6.994723 2.517489 4.367910 0.000000 3.157234 7.027932 1.496853 4.504102 2.479478 5.691661 0.000000 2.783615 2.451731 6.757001 1.484932 3.738876 1.545268 5.511255 0.000000 2.795635 6.915896 2.433719 3.749742 1.489768 5.547067 1.546446 4.969065 0.000000 4.411577 1.503023 8.135454 4.470723 6.222508 2.469035 7.110548 3.137283 7.109814 0.000000 5.684804 1.500627 9.159044 4.928831 6.802195 2.480102 7.893719 3.752242 7.951884 2.479845 0.000000 5.504021 9.372462 1.500685 6.968237 4.795568 8.079476 2.477316 7.980446 3.542764 9.335599 10.144433 0.000000 4.199757 8.147384 1.501562 6.254064 4.597860 7.081091 2.485128 6.931452 3.441406 7.768647 9.080791 2.482432 0.000000 1.223663 4.539874 4.413505 1.421950 1.413052 3.214835 3.183778 2.481879 2.488035 4.874416 5.686810 5.641286 4.847644 0.000000 5.725364 2.481039 9.533703 5.669247 7.582872 3.782576 8.563265 4.228717 8.479812 1.529117 3.104851 10.778814 9.086058 6.197746 0.000000 6.435872 2.484310 9.891017 5.145541 7.126882 3.086915 8.518245 4.133032 8.431998 3.803944 1.529693 10.818512 10.014123 6.156338 4.271158 0.000000 6.617972 10.697847 2.483201 8.189975 5.968528 9.434810 3.795002 9.218450 4.567733 10.564188 11.543801 1.530004 3.084277 6.826432 11.956793 12.256325 0.000000 3.410313 7.451805 2.495222 5.639623 4.374799 6.511844 3.007264 6.161672 3.409689 6.937820 8.553886 3.828486 1.527643 4.282236 8.136283 9.543010 4.348269 0.000000 2.854626 2.192589 6.175119 2.779884 4.055969 1.111890 4.926269 2.190106 5.033844 2.627136 2.999609 7.223398 6.169992 2.960365 4.127165 3.862964 8.589460 5.703757 0.000000 4.027865 2.143997 7.327892 2.757244 4.498074 1.110496 5.923513 2.187586 5.791145 3.401535 2.545284 8.276972 7.591789 3.604345 4.613213 2.650874 9.696620 7.192845 1.780260 0.000000 3.897143 7.305761 2.181068 4.823426 2.789880 5.908758 1.107610 5.891296 2.189430 7.555767 8.007527 2.505812 3.305648 3.681685 9.054294 8.508110 3.971672 4.058526 5.159736 5.941725 0.000000 2.533310 6.148576 2.181516 4.128724 2.636256 4.896111 1.114488 4.889294 2.183521 6.133050 6.992442 3.233710 2.516693 2.832941 7.595494 7.742944 4.563549 2.785757 4.026046 5.229160 1.774578 0.000000 2.500477 2.719112 6.644908 2.125796 4.033789 2.195917 5.570090 1.116644 5.028960 2.843289 4.187696 7.979243 6.620231 2.647409 3.833096 4.838395 9.116039 5.653138 2.546058 3.114324 6.136796 4.891146 0.000000 3.802432 2.667497 7.751968 2.113960 4.501712 2.197785 6.493410 1.112625 5.810755 3.560475 3.865042 8.969745 7.983615 3.372751 4.333226 3.926600 10.191225 7.171168 3.116567 2.560669 6.833201 5.944002 1.790008 0.000000 2.648083 7.047355 2.575862 3.984073 2.156502 5.801044 2.187565 5.055149 1.116137 7.055276 8.218932 3.916441 3.228505 2.682418 8.330489 8.806985 4.687649 2.787161 5.307050 6.226928 3.104011 2.602877 4.877581 5.886654 0.000000 3.855367 7.859161 2.759595 4.472311 2.130209 6.450941 2.197075 5.814136 1.108690 8.145283 8.864109 3.525300 4.031763 3.381852 9.506636 9.225016 4.374922 4.190996 6.006754 6.582008 2.498173 3.104361 5.951802 6.556328 1.790485 0.000000 4.623301 2.188233 7.949219 5.022074 6.469589 2.907633 6.988393 3.859679 7.227904 1.111113 2.685534 9.060707 7.475218 5.202546 2.179954 4.179871 10.302162 6.776396 2.676829 3.745656 7.391855 5.936544 3.607779 4.454085 7.221035 8.293461 0.000000 3.583527 2.135727 7.406613 3.953053 5.576735 2.550490 6.465425 2.729731 6.361263 1.114787 3.419176 8.694269 7.010775 4.186753 2.167035 4.612655 9.843987 6.050930 2.576996 3.638251 7.037993 5.528045 2.094813 3.306548 6.180675 7.408171 1.780633 0.000000 5.678655 2.186802 8.772753 5.174943 6.736245 2.706618 7.528048 4.194046 7.791170 2.894109 1.111119 9.646836 8.676361 5.726768 3.763548 2.179777 11.076232 8.309811 2.842411 2.661793 7.556935 6.594778 4.645694 4.534406 8.139979 8.708880 2.677155 3.785185 0.000000 6.452876 2.126536 9.986639 5.851802 7.770102 3.417673 8.788218 4.556471 8.869785 2.574703 1.114071 11.005559 9.782230 6.582855 2.657109 2.165264 12.373693 9.179990 3.877536 3.632590 8.962282 7.837409 4.803573 4.593863 9.054498 9.819840 2.727901 3.657415 1.783585 0.000000 5.834701 9.363776 2.186755 7.341555 5.334630 8.126671 2.907667 8.234181 4.252025 9.291654 10.007576 1.111517 2.706160 6.048687 10.749691 10.737281 2.177658 4.185764 7.188599 8.300073 2.759459 3.371634 8.256619 9.265832 4.685426 4.392684 8.892714 8.744406 9.404716 10.838386 0.000000 5.711909 9.470829 2.128958 6.832925 4.555527 8.094216 2.568906 7.973155 3.424104 9.607848 10.197404 1.113040 3.422264 5.608020 11.083166 10.722799 2.163731 4.620233 7.319279 8.155998 2.216530 3.502848 8.110804 8.899661 4.041270 3.149453 9.395390 9.009118 9.712627 11.127514 1.785305 0.000000 4.369546 7.856677 2.182856 6.413509 4.956483 6.856545 2.774310 6.949686 4.019715 7.441076 8.652303 2.828178 1.112025 5.072727 8.781761 9.651510 3.642412 2.174298 5.852266 7.345851 3.389326 2.472242 6.681892 8.043686 3.985526 4.708640 7.004031 6.800482 8.139986 9.320140 2.601748 3.754069 0.000000 5.241367 9.217936 2.120957 7.309278 5.573280 8.181186 3.425958 7.999630 4.295856 8.772016 10.156677 2.625760 1.113591 5.893821 10.044360 11.116561 2.645071 2.166112 7.267221 8.704841 4.150443 3.605046 7.639953 9.039900 3.998803 4.705611 8.453672 7.991102 9.740179 10.829300 2.858330 3.690284 1.786534 0.000000 3.184654 4.163726 6.201599 1.017742 2.576233 2.846080 4.812106 2.119599 4.057830 5.093425 5.078984 7.218576 6.828452 2.108671 6.281106 5.018715 8.490326 6.382906 3.217236 2.672234 4.915584 4.558198 3.006901 2.433059 4.503567 4.604795 5.624568 4.740172 5.297593 6.082286 7.583218 6.932364 6.966959 7.885036 0.000000 3.196807 6.207808 4.480362 2.573449 1.014702 4.774646 3.256060 4.047467 2.134676 6.817854 7.169650 5.371153 5.479047 2.111894 8.129328 7.287098 6.494370 5.303944 4.650173 4.729942 3.347614 3.568430 4.501250 4.606804 2.829783 2.301446 7.154993 6.226157 7.169007 8.177761 5.970791 4.948720 5.880540 6.401425 2.419553 0.000000 6.585545 2.826082 10.298185 6.407689 8.345539 4.266388 9.283840 4.963764 9.289598 2.190537 2.886601 11.474442 9.857676 6.997570 1.095551 4.011818 12.704600 9.002089 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8.210259 3.345645 4.546558 3.930026 10.291060 7.568932 3.087697 2.466904 6.787643 6.048345 1.784108 0.000000 2.555811 6.926834 2.693373 3.986096 2.103392 5.838568 2.168003 5.039122 1.102207 6.752290 8.209819 3.998852 3.308183 2.645188 7.849025 8.984147 4.828369 2.886300 5.302242 6.436648 3.084270 2.525033 4.808598 5.860429 0.000000 3.848395 7.869668 2.793101 4.451169 2.109951 6.579719 2.191144 5.793930 1.104957 7.966784 9.032629 3.528148 4.028448 3.359985 9.179814 9.609789 4.381011 4.212673 6.084678 6.917735 2.515246 3.085042 5.862288 6.488645 1.783991 0.000000 4.579955 2.160863 7.976251 5.002711 6.463532 2.947224 7.015179 3.972961 7.154099 1.119415 2.663160 9.161385 7.546023 5.194297 2.190183 4.178132 10.429252 6.872510 2.729781 3.740635 7.441457 5.984431 3.734599 4.647685 7.027349 8.229304 0.000000 3.239010 2.111698 7.184020 3.827572 5.303100 2.497076 6.207265 2.800271 6.019412 1.105448 3.395436 8.503698 6.866254 3.942395 2.168040 4.625007 9.693616 5.981806 2.447058 3.575882 6.780406 5.298288 2.194973 3.543991 5.750774 7.062864 1.777180 0.000000 5.838239 2.164475 9.063015 5.182477 6.976761 2.708715 7.839313 4.203930 7.989746 2.932578 1.120388 10.024521 8.980922 5.878243 3.896944 2.189982 11.468529 8.638943 2.908347 2.596647 7.903508 6.917951 4.638408 4.526407 8.205015 8.947080 2.704900 3.766529 0.000000 6.391296 2.102674 10.082632 5.862499 7.867441 3.402912 8.915349 4.569983 8.887880 2.539975 1.105436 11.191724 9.878392 6.603304 2.752580 2.161145 12.562940 9.282754 3.879444 3.605293 9.145743 7.974856 4.714890 4.688066 8.915914 9.873601 2.624389 3.614486 1.781829 0.000000 6.143505 9.554240 2.168752 7.335725 5.397220 8.401990 2.954166 8.385468 4.310710 9.362157 10.373017 1.121569 2.735886 6.183507 10.726310 11.278266 2.185692 4.241790 7.444412 8.693992 2.776904 3.435507 8.466773 9.357868 4.776141 4.415876 9.072792 8.629253 9.846205 11.101797 0.000000 5.870999 9.554156 2.100306 6.730131 4.530895 8.263471 2.558387 7.981450 3.423863 9.544803 10.470485 1.106536 3.409070 5.624297 10.912445 11.197484 2.160791 4.623323 7.459185 8.486354 2.201099 3.498227 8.137106 8.837161 4.079093 3.134035 9.451801 8.752382 10.064027 11.297990 1.785206 0.000000 4.645266 7.943591 2.157590 6.451451 5.005304 7.075032 2.758536 7.140293 4.034028 7.409791 8.854753 2.886509 1.121566 5.210820 8.625692 10.002751 3.762810 2.184325 6.057041 7.648466 3.361820 2.432872 6.949550 8.215453 4.002962 4.696377 7.058981 6.633934 8.415482 9.396629 2.692978 3.780432 0.000000 5.537437 9.338475 2.107471 7.445502 5.660639 8.447619 3.413652 8.257900 4.364267 8.760114 10.376327 2.596357 1.105267 6.089143 9.870234 11.493905 2.694792 2.165757 7.510128 9.066135 4.109192 3.579438 7.967199 9.285622 4.132029 4.716578 8.525903 7.869663 10.030920 10.912845 2.819329 3.655573 1.786483 0.000000 3.249819 4.409063 6.242243 1.019916 2.547689 3.070753 4.822889 2.158163 4.018880 5.228967 5.395920 7.193362 6.948238 2.106705 6.398467 5.495175 8.487120 6.663018 3.321679 3.046397 4.851049 4.636640 2.966365 2.403425 4.465195 4.541005 5.807321 4.754818 5.580827 6.370906 7.588010 6.815056 7.040317 8.000552 0.000000 3.248627 6.217490 4.444669 2.546989 1.019805 4.813563 3.135136 4.015166 2.162737 6.694169 7.266282 5.226154 5.480173 2.105284 7.961971 7.594133 6.420789 5.493887 4.568648 4.924902 3.086503 3.451796 4.446062 4.549675 2.955987 2.370768 7.078103 5.980394 7.244325 8.214975 5.789742 4.721575 5.781258 6.418161 2.306184 0.000000 6.313068 2.830283 10.226332 6.337613 8.226036 4.267518 9.233233 4.951030 9.080709 2.207282 2.958063 11.500001 9.816410 6.848750 1.105565 3.992573 12.721519 8.926267 4.666288 4.921332 9.706731 8.277814 4.596741 5.120142 8.840783 10.104163 2.575971 3.104786 3.687417 2.182835 11.515427 11.747813 9.452798 10.781974 7.061940 8.759407 0.000000 5.371784 2.780939 9.565115 5.420489 7.301964 3.941098 8.580771 4.041397 8.165187 2.181556 3.631693 10.925980 9.248270 5.910136 1.103981 4.467885 12.068120 8.207075 4.468126 4.772897 9.155383 7.741850 3.433676 4.127822 7.813824 9.128326 3.106638 2.512006 4.513019 3.323157 11.111637 11.136235 9.083995 10.214936 6.190681 7.853810 1.786312 0.000000 5.571818 3.477279 9.323504 6.217823 7.751886 4.599207 8.519402 4.997126 8.371646 2.187515 4.156585 10.672867 8.747637 6.387378 1.106191 5.387768 11.760715 7.698011 4.726177 5.522684 9.162008 7.567067 4.312254 5.406172 7.951539 9.416522 2.511293 2.504034 4.708989 3.649730 10.744516 11.045476 8.464273 9.635643 7.104884 8.449931 1.785250 1.796114 0.000000 6.340124 2.828115 9.854968 4.760331 6.909757 2.921709 8.452259 3.830542 8.224629 4.279098 2.205773 10.788634 10.110332 5.932557 5.032151 1.105568 12.249880 9.761629 3.764136 2.177279 8.397006 7.766099 4.622259 3.535238 8.553737 8.997243 4.660983 4.895964 2.576190 3.098667 10.787760 10.587582 9.745502 11.210993 4.760588 6.868192 4.876782 5.101259 6.088682 0.000000 6.852784 2.775544 10.791822 5.518093 7.823245 3.583144 9.455635 4.253897 9.106604 3.993941 2.181350 11.873163 10.897859 6.663881 4.179857 1.103995 13.271532 10.318105 4.549788 3.337600 9.575097 8.711772 4.713283 3.786031 9.241747 9.930972 4.576150 4.760640 3.106439 2.500473 11.932054 11.765263 10.581677 11.987303 5.701881 7.908460 3.831319 4.073773 5.276699 1.787056 0.000000 7.609442 3.474080 11.133211 6.341222 8.469962 4.141751 9.795651 5.251082 9.703826 4.630179 2.189260 12.078999 11.217297 7.404914 5.040562 1.106296 13.546570 10.830499 4.840498 3.634531 9.775073 8.995470 5.836708 5.019292 9.966574 10.550109 4.807536 5.529521 2.508919 2.501541 11.977138 11.971099 10.740078 12.297641 6.465331 8.521174 4.506495 5.283150 6.050854 1.784358 1.797119 0.000000 7.115378 11.056802 2.865486 8.712517 6.602087 10.008522 4.310671 9.742554 5.195846 10.639831 12.065751 2.209212 2.925213 7.385113 11.824420 13.063716 1.104493 4.117896 9.096107 10.489012 4.630988 4.895333 9.581269 10.710263 5.209946 5.106031 10.433372 9.753495 11.673856 12.700799 2.553660 3.099236 3.508058 2.132693 9.075765 7.130277 12.731745 12.123245 11.665079 12.651220 13.590623 13.857415 0.000000 6.808461 10.983638 2.760202 8.139648 5.850121 9.821486 3.990457 9.324537 4.423123 10.727008 12.078463 2.182460 3.511695 6.853416 11.918117 12.923481 1.104182 4.448685 9.038721 10.249295 4.262018 4.877342 9.216612 10.186208 4.510710 3.993232 10.693090 9.788206 11.789918 12.800390 3.104648 2.519667 4.351846 3.121876 8.374440 6.234722 12.867256 12.069210 11.868128 12.412443 13.371851 13.782908 1.787134 0.000000 7.819176 11.685248 3.475231 9.024340 6.786453 10.489800 4.632542 10.212795 5.474956 11.477806 12.626772 2.187137 4.142921 7.805896 12.768598 13.475723 1.106224 5.454893 9.617418 10.806145 4.561168 5.434582 10.224578 11.112744 5.792577 5.116188 11.300424 10.634933 12.188934 13.371701 2.518216 2.476154 4.608064 3.666088 9.195495 7.074179 13.641714 13.037442 12.740751 12.933779 14.046240 14.240805 1.782539 1.797591 0.000000 2.684569 6.555362 2.832430 4.918531 3.796075 5.796303 2.787622 5.462616 3.044098 5.924885 7.761660 4.276534 2.210917 3.607458 6.956112 8.879809 5.082345 1.105044 5.003324 6.601206 3.849633 2.316786 4.993921 6.484823 2.420417 3.949655 5.909484 4.936194 7.640902 8.255462 4.651583 4.875369 2.573360 3.104863 5.699627 4.789751 7.936751 7.188932 6.784652 8.695689 9.224869 9.778961 4.988384 5.129987 6.133605 0.000000 4.095340 8.228425 2.796449 6.219039 4.679031 7.448747 3.457181 6.912231 3.521548 7.581581 9.491438 4.069895 2.185213 4.845884 8.489321 10.565955 4.328203 1.104957 6.721183 8.237745 4.527332 3.518725 6.392085 7.852461 2.703493 4.022103 7.626705 6.544242 9.413309 9.976631 4.697337 4.772875 3.105269 2.504328 6.902551 5.590736 9.516038 8.621102 8.235773 10.347052 10.849276 11.498140 4.103892 4.129853 5.434077 1.789706 0.000000 4.402587 7.890188 3.472705 6.679238 5.528936 7.308464 4.054321 7.109049 4.582956 7.030238 9.021839 4.649216 2.182399 5.389764 7.905645 10.271397 5.056570 1.106364 6.452409 8.151727 5.052062 3.670209 6.549816 8.141301 3.929479 5.317404 6.848084 6.097259 8.839262 9.377695 4.880639 5.531775 2.494235 2.497647 7.478534 6.498343 8.860534 8.242589 7.510810 10.190630 10.636635 11.113534 4.579497 5.212085 6.098668 1.786628 1.793206 0.000000 0.7517824 0.1241855 0.1168033 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= 227 227 227 227 227 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 11699 LenP2D= 35757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.30D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -806.025266143444 -806.050218037194 -0.024951893750 -806.359123874282 -0.308905837088 -806.210833529447 0.148290344835 -806.470094665027 -0.259261135580 -806.498371400913 -0.028276735886 -806.499043337445 -0.000671936532 -806.499181089683 -0.000137752238 -806.499196867802 -0.000015778119 -806.499142142214 0.000054725588 -806.499142348840 -0.000000206625 -806.499142436459 -0.000000087620 -806.499142514673 -0.000000078213 -806.499142523986 -0.000000009313 -806.499142524563 -0.000000000577 -806.499142524644 -0.000000000080 -806.499142524644 0.000000000000 -806.499142525 17 8.026049178727e+02 -4.651396505294e+03 1.655468319202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21732008e-01 1.55038480e-01 1.33786044e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005843195 -0.038126563 -0.049598783 0.009639016 -0.015975099 0.004931869 0.000306077 -0.019163828 0.012953236 0.004539801 -0.011433139 -0.008221543 0.000789791 0.003511220 -0.010497524 -0.008337384 0.005239435 -0.003364416 0.001195457 0.005937376 -0.010113108 0.003595039 0.009208431 -0.002157403 -0.010312897 -0.003524072 0.002109949 -0.000112415 0.011643854 -0.001444345 -0.006261926 0.005733924 -0.008617481 -0.000320729 0.010862244 -0.003957354 0.009689532 0.008916743 -0.002329767 -0.007596754 0.044222768 0.054321552 -0.001469396 0.000996390 -0.003519236 -0.003582005 0.000935302 0.000726857 0.003447190 0.000649251 -0.000335851 -0.007823010 0.001547053 0.000317519 0.000649122 -0.001430629 -0.002134327 -0.001255421 0.001159861 -0.003470060 0.003204286 0.000954123 -0.000487157 0.004022359 0.003265597 -0.000680641 0.001532124 0.001997059 0.009740108 0.002313701 -0.005628162 0.001170441 -0.001459900 -0.003064559 0.007284135 -0.002136858 -0.002509757 0.000222781 0.001447108 -0.003159595 0.002767668 -0.004306746 -0.002535889 0.003970657 0.003792496 -0.002673319 0.000593051 0.004190941 0.003170869 0.002795362 -0.001726124 -0.004268982 0.000896596 -0.000798243 -0.001297564 -0.004086695 -0.001922728 -0.002993626 0.003606405 -0.004567893 0.000836254 0.001953007 0.002504633 0.004520798 0.004236910 -0.005590651 0.004325205 0.003841929 -0.003988062 -0.004635473 0.001565701 0.001000517 0.004192365 0.000447692 0.001087337 -0.003984719 -0.006378385 0.004185496 0.001406118 0.004890072 -0.001761444 0.001427097 -0.003581685 -0.003849085 -0.004322808 0.005204296 0.001470182 -0.004576675 -0.003279015 -0.001807654 0.004140500 0.000312875 0.005992833 -0.002482836 0.004820791 -0.000264672 -0.001054955 0.000324259 0.004706726 0.003958826 -0.001764526 0.000107036 -0.005916416 -0.005986415 0.054321552 0.009280781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.513014365547 -806.513039508097 -0.000025142550 -806.513039282339 0.000000225758 -806.513039595289 -0.000000312951 -806.513039620111 -0.000000024822 -806.513039623676 -0.000000003565 -806.513039623850 -0.000000000173 -806.513039623879 -0.000000000030 -806.513039624 8 8.023393891803e+02 -4.624577249144e+03 1.642215481489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -18.713350 -14.013372 -14.012911 -13.976481 -13.973939 -10.011758 -9.919975 -9.917814 -9.912325 -9.911385 -9.908501 -9.906175 -9.905483 -9.904311 -9.878185 -9.875989 -9.872032 -9.861485 -0.941752 -0.839768 -0.829180 -0.821722 -0.813147 -0.685416 -0.677341 -0.674671 -0.665101 -0.635691 -0.618335 -0.574175 -0.550456 -0.548839 -0.546349 -0.527461 -0.511852 -0.496127 -0.494068 -0.441776 -0.424346 -0.421968 -0.418825 -0.407850 -0.394187 -0.389269 -0.382540 -0.377164 -0.373122 -0.370464 -0.359595 -0.353275 -0.344142 -0.336895 -0.334549 -0.328279 -0.325165 -0.320791 -0.315012 -0.307920 -0.307217 -0.301717 -0.298392 -0.295041 -0.290011 -0.282497 -0.280884 -0.278138 -0.274085 -0.205926 -0.203089 -0.195695 -0.150726 -0.146909 0.019181 0.036683 0.080961 0.086361 0.090198 0.093915 0.097129 0.102540 0.109420 0.110161 0.115199 0.117320 0.126767 0.127393 0.128898 0.134831 0.142786 0.145161 0.149676 0.156107 0.157508 0.159076 0.166439 0.170804 0.174168 0.177182 0.179025 0.183698 0.185630 0.187007 0.190028 0.194169 0.195414 0.200805 0.203908 0.204882 0.209909 0.212947 0.216207 0.218460 0.224851 0.227470 0.233124 0.237869 0.242024 0.258960 0.263561 0.274781 0.276679 0.286051 0.287252 0.295740 0.300293 0.307401 0.313703 0.318170 0.320170 0.327985 0.334593 0.345455 0.349084 0.355004 0.362982 0.367197 0.374731 0.388663 0.393756 0.395887 0.406950 0.412542 0.416030 0.420516 0.427869 0.435159 0.442809 0.451752 0.458868 0.466602 0.476634 0.477346 0.486945 0.496139 0.504285 0.512285 0.525738 0.538256 0.565237 0.598605 0.603996 0.634348 0.673215 0.698748 0.741335 0.760790 0.777466 0.782722 0.799576 0.809878 0.823383 0.829780 0.846975 0.855835 0.874987 0.884364 0.898153 0.908181 0.920111 0.927656 0.937632 0.949999 0.963904 0.977702 0.980608 0.990965 0.999562 1.012534 1.031551 1.048189 1.055874 1.060506 1.067802 1.076836 1.078862 1.095305 1.098329 1.102922 1.105482 1.120184 1.122684 1.132207 1.148741 1.155111 1.167346 1.193577 1.201720 1.208636 1.228948 1.261472 1.276568 1.307845 1.330497 1.359512 1.370637 1.376071 1.408862 1.483780 1.512070 1.527429 1.568375 1.751062 22.393136 22.504897 22.510263 22.545720 22.556404 22.565542 22.571437 22.636968 22.641803 22.651659 22.660601 22.662376 22.669359 31.479000 31.524198 31.549052 31.552359 41.583779 29.118041 22.046353 22.046381 22.049755 22.049804 15.960325 15.958478 15.958479 15.959560 15.959308 15.958086 15.958168 15.959095 15.959351 15.957170 15.957125 15.957181 15.956673 2.313119 2.197693 1.756962 1.762000 1.878775 1.463913 1.395607 1.415195 1.479297 1.500370 1.551477 1.551620 1.422887 1.393807 1.459303 1.629501 1.382682 1.351737 1.336951 1.313924 1.059574 1.072447 1.157972 1.168689 1.247712 1.042940 1.111454 1.129052 1.090337 1.228553 1.279450 1.221076 1.195716 1.848715 1.294863 1.184346 1.154775 1.300766 1.291500 1.228337 1.165732 1.215717 1.140477 1.230059 1.163281 1.282354 1.280816 1.230128 1.200578 2.054861 2.171922 1.995813 1.696803 1.706728 2.253642 1.308683 1.268333 1.176628 1.077799 1.113804 1.133081 1.042880 1.246081 1.325959 1.259300 1.345329 1.278480 1.241732 1.212404 1.234011 1.383321 1.517141 1.155993 1.209405 1.299268 1.211253 1.027234 1.045436 1.095808 1.073347 1.106572 1.120480 1.128493 1.123993 1.104781 1.169205 1.101746 1.153105 1.268676 1.316701 1.411781 1.328528 1.270229 1.185533 1.303469 1.161406 1.442679 1.314852 1.720069 2.123541 1.171023 1.264389 1.339258 1.388128 1.351430 1.261976 1.545653 1.404947 1.552763 1.586884 1.557308 1.632855 1.529828 1.964184 1.928286 1.909500 1.990421 1.509506 2.442766 2.205644 2.310399 2.299771 2.185813 2.276152 2.380319 2.268074 2.264587 1.652780 1.692282 2.032470 1.997443 2.247814 2.495791 2.376335 2.291845 1.917323 2.149800 2.646215 1.902701 2.460617 2.006914 2.204768 2.018105 2.378915 2.211561 2.219834 2.332856 2.324200 2.531050 2.368172 2.733674 2.736625 2.870561 2.545509 2.541953 2.575507 2.759668 2.667080 2.855422 2.977138 2.914124 3.011352 2.921068 2.930627 2.859102 2.907142 2.961570 2.900468 2.920696 2.839978 2.784435 2.651160 2.610287 2.585130 2.639041 2.570445 2.606376 2.699840 2.603229 2.574454 2.661788 2.622443 2.566062 2.663398 2.569503 2.619900 2.810177 2.686096 2.703043 2.670457 2.672515 2.788728 2.978618 3.013784 2.796166 2.754362 2.868869 2.816710 3.245665 3.367800 3.919148 3.870296 3.526569 5.080993 57.394924 57.402979 57.401928 57.409377 57.410765 57.410728 57.408861 57.378661 57.383897 57.383267 57.382335 57.383864 57.382673 80.072499 80.074357 80.072304 80.072122 105.845371 8.023393891803D+02 PT4670.500S 2017-12-20T01:02:41.000+01:00 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266638 -0.115013 -0.095947 -0.384793 -0.406173 -0.334393 -0.357961 -0.419691 -0.413806 -0.319561 -0.317182 -0.324824 -0.323606 0.276274 -0.693441 -0.691802 -0.695985 -0.732876 0.231848 0.182678 0.207200 0.252459 0.240462 0.238578 0.266067 0.216333 0.192882 0.216150 0.189759 0.201745 0.183036 0.201154 0.182438 0.200310 0.269466 0.280444 0.208056 0.232715 0.213563 0.205995 0.233755 0.213385 0.214353 0.230902 0.208747 0.287281 0.213030 0.202628 0.00000 -10.01176 -9.91998 -9.91781 -9.91232 -9.91138 -9.90850 -9.90617 -9.90548 -9.90431 -9.87818 -9.87599 -9.87203 -9.86148 -0.94175 -0.83977 -0.82918 -0.82172 -0.81315 -0.68542 -0.67734 -0.67467 -0.66510 -0.63569 -0.61834 -0.57418 -0.55046 -0.54884 -0.54635 -0.52746 -0.51185 -0.49613 -0.49407 -0.44178 -0.42435 -0.42197 -0.41882 -0.40785 -0.39419 -0.38927 -0.38254 -0.37716 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0.78272 0.79958 0.80988 0.82338 0.82978 0.84698 0.85584 0.87499 0.88436 0.89815 0.90818 0.92011 0.92766 0.93763 0.95000 0.96390 0.97770 0.98061 0.99097 0.99956 1.01253 1.03155 1.04819 1.05587 1.06051 1.06780 1.07684 1.07886 1.09531 1.09833 1.10292 1.10548 1.12018 1.12268 1.13221 1.14874 1.15511 1.16735 1.19358 1.20172 1.20864 1.22895 1.26147 1.27657 1.30784 1.33050 1.35951 1.37064 1.37607 1.40886 1.48378 1.51207 1.52743 1.56838 1.75106 22.39314 22.50490 22.51026 22.54572 22.55640 22.56554 22.57144 22.63697 22.64180 22.65166 22.66060 22.66238 22.66936 31.47900 31.52420 31.54905 31.55236 41.58378 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 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 -18.71335 -14.01337 -14.01291 -13.97648 -13.97394 -10.01176 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0.16109 1.17435 0.81420 0.73552 0.62461 0.79524 0.89102 0.94030 0.09257 0.12830 0.20743 1.17437 0.81417 0.73784 0.62386 0.78484 0.89559 0.93963 0.08330 0.11667 0.22680 1.17435 0.81425 0.73349 0.62364 0.90671 0.90462 0.81111 0.14818 0.17233 0.04992 1.17436 0.81427 0.73446 0.61191 0.86961 0.86667 0.88457 0.11818 0.14186 0.10798 1.17438 0.81426 0.73568 0.60990 0.82471 0.92948 0.86107 0.04464 0.18775 0.14322 1.17436 0.81425 0.73459 0.61356 0.92927 0.84592 0.84300 0.15306 0.13875 0.07970 1.17449 0.81447 0.79273 0.11663 0.85696 0.80238 0.83452 0.08889 0.12516 0.08960 1.17426 0.81434 0.72746 0.67347 0.89018 0.92438 0.88836 0.17018 0.23619 0.17342 1.17427 0.81434 0.72750 0.67592 0.89940 0.90252 0.90053 0.19861 0.19114 0.19023 1.17426 0.81434 0.72704 0.67498 0.87279 0.92338 0.90727 0.14504 0.23690 0.20031 1.17424 0.81432 0.72413 0.69808 0.91683 0.91258 0.88115 0.20777 0.20346 0.17099 0.51201 0.26271 0.51840 0.29163 0.51657 0.28959 0.51339 0.24308 0.51009 0.24017 0.51435 0.25602 0.51087 0.22049 0.51514 0.26831 0.51298 0.29922 0.51600 0.24696 0.51283 0.30149 0.51788 0.27665 0.51219 0.30973 0.51804 0.28008 0.51216 0.30801 0.51912 0.28023 0.49978 0.22332 0.50011 0.22314 0.51260 0.28405 0.50927 0.26492 0.50942 0.28316 0.51290 0.28301 0.50909 0.26283 0.50959 0.28483 0.51262 0.27623 0.50871 0.26620 0.50971 0.28536 0.50807 0.22342 0.50954 0.27766 0.50986 0.29069 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.320850 -0.107153 -0.091358 -0.401833 -0.398597 -0.332892 -0.353792 -0.403532 -0.397063 -0.338615 -0.323852 -0.325092 -0.326488 0.304184 -0.672253 -0.674455 -0.676328 -0.703533 0.225282 0.189961 0.193836 0.243527 0.249742 0.229622 0.268642 0.216552 0.187805 0.237038 0.185680 0.205472 0.178083 0.201874 0.179831 0.200656 0.276900 0.276752 0.203348 0.225813 0.207411 0.204086 0.228075 0.205586 0.211150 0.225089 0.204936 0.268501 0.212802 0.199449 0.00000 3.29790473e-02 2.84273189e-01 1.62266909e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0838 0.7226 4.1244 4.1881 -111.5318 -107.7471 -109.4091 1.1811 1.3407 8.3276 -1.9692 1.8156 0.1536 1.1811 1.3407 8.3276 3.8573 38.2214 -4.6549 -5.4893 -15.4844 14.9282 -1.7440 20.3234 9.7584 4.8968 -10845.7743 -1019.4420 -1143.6870 -143.4264 235.8077 -176.6299 -124.9813 204.7100 -131.3914 -1930.1973 -1969.7756 -324.9045 -33.3639 62.8632 -59.3960 0 -806.5130396 4.999E-9 2.011E-5 -1.4640342,1.3498415,0.1141928,0.8780908,0.9967563,6.1914029 C01 [X(C13H30N4O1)] 0.032979 0.2842732 1.6226691 @ 0.000004678 0.000056055 0.000091345 -0.000019892 -0.000011939 0.000027844 -0.000000170 0.000032970 0.000010519 -0.000007512 0.000002628 -0.000031636 -0.000044386 -0.000012782 0.000013598 -0.000004133 0.000048195 -0.000010477 -0.000039105 0.000011458 0.000014569 0.000001454 0.000005595 0.000051976 0.000008220 -0.000005166 -0.000015613 0.000006752 -0.000030895 -0.000012865 0.000017510 0.000026070 -0.000025509 0.000037032 0.000011683 0.000030084 0.000006090 -0.000008460 -0.000041881 0.000015509 -0.000051256 -0.000116085 0.000030858 -0.000005451 0.000002982 -0.000006648 -0.000005438 -0.000009312 -0.000020694 -0.000014547 0.000000543 0.000011933 -0.000019283 0.000034321 0.000010450 -0.000008978 0.000003049 -0.000008780 -0.000020008 -0.000008163 0.000005266 0.000009911 -0.000000589 0.000002393 0.000008804 0.000000106 0.000012248 -0.000007117 -0.000003455 -0.000001185 -0.000004531 -0.000015999 0.000009151 -0.000004042 -0.000011249 -0.000008962 -0.000000523 0.000000885 -0.000003500 0.000003889 0.000005539 -0.000012534 -0.000003690 0.000010604 -0.000002125 0.000003344 0.000006957 0.000010634 -0.000003358 0.000000821 -0.000012477 -0.000002980 -0.000005086 0.000003666 0.000002044 -0.000007392 -0.000006245 -0.000006289 0.000020381 0.000010318 0.000000785 0.000009894 -0.000016161 0.000005734 -0.000015746 0.000019831 -0.000003378 -0.000005499 -0.000010095 -0.000001346 0.000015539 -0.000006458 0.000001193 -0.000009349 -0.000000536 -0.000014174 -0.000004276 0.000013687 0.000013995 0.000000891 -0.000002084 0.000010572 -0.000007995 -0.000006597 0.000004351 0.000008010 0.000002121 -0.000010131 -0.000005292 -0.000004150 0.000008653 -0.000003450 0.000005730 0.000004181 0.000012058 -0.000010138 -0.000004346 0.000003174 0.000005137 0.000003316 -0.000008726 0.000003901 -0.000015318 -0.000000044 228.1652999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232648 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H30N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8958.inp" -scrdir="/scratch/" chk=000232648-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 000232648 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000281 0.000063 0.075917 0.025002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.944858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.5093512104 240 552 240 72 72 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 0 228.1652999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411650 0.000000 4.380393 8.332340 0.000000 2.339336 3.806164 5.855484 0.000000 2.338069 5.844652 3.819832 2.362707 0.000000 3.480005 1.483376 7.211832 2.521048 4.518595 0.000000 3.347498 7.113331 1.484799 4.487082 2.521624 5.894245 0.000000 2.825250 2.496680 6.902985 1.470744 3.729550 1.550558 5.594983 0.000000 2.822159 6.909211 2.506795 3.731555 1.473516 5.666291 1.551881 4.973167 0.000000 4.213624 1.491025 8.065751 4.413077 6.112238 2.466762 7.033834 3.204338 6.927208 0.000000 5.742247 1.485817 9.379990 4.968011 6.994001 2.487893 8.136131 3.765749 8.084810 2.482895 0.000000 5.740752 9.501138 1.485250 6.954322 4.827907 8.311266 2.495042 8.088981 3.583721 9.322893 10.442658 0.000000 4.493737 8.268985 1.486147 6.375461 4.683623 7.349508 2.482152 7.175215 3.492350 7.749993 9.311363 2.489799 0.000000 1.275475 4.549198 4.545408 1.396307 1.394796 3.328152 3.263487 2.487709 2.487088 4.759656 5.791576 5.737817 5.035774 0.000000 5.354002 2.526746 9.325027 5.590323 7.365406 3.789396 8.372324 4.256469 8.157437 1.540501 3.193609 10.645225 8.911376 5.977874 0.000000 6.614861 2.523190 10.297630 5.322405 7.513274 3.166511 8.954040 4.176280 8.763608 3.819825 1.540733 11.303812 10.404286 6.406749 4.328564 0.000000 6.872159 10.846709 2.529774 8.231759 6.015390 9.696652 3.830597 9.372332 4.635037 10.573542 11.851176 1.542068 3.145578 6.955313 11.819516 12.744494 0.000000 3.756628 7.634088 2.527908 5.938471 4.549680 6.875854 3.060510 6.554002 3.508840 6.956657 8.809476 3.846135 1.541559 4.586946 7.949919 9.951537 4.380658 0.000000 3.012398 2.166768 6.357357 2.669116 4.145098 1.115939 5.090189 2.176953 5.103828 2.606822 3.047574 7.430812 6.417597 3.028797 4.116226 3.988209 8.831594 6.044991 0.000000 4.285463 2.122344 7.682491 2.854754 4.844490 1.106029 6.286204 2.181150 6.094996 3.382328 2.527890 8.649507 7.962674 3.860756 4.631011 2.749375 10.093754 7.653303 1.786381 0.000000 4.068131 7.402958 2.143620 4.715218 2.803721 6.087045 1.109635 5.905778 2.186078 7.501229 8.290248 2.507143 3.286599 3.707983 8.920697 8.996466 3.984332 4.105685 5.293800 6.289532 0.000000 2.781083 6.257628 2.148808 4.137515 2.698274 5.130930 1.108993 5.027015 2.164652 6.085851 7.248155 3.256094 2.503684 2.950984 7.444131 8.177086 4.606562 2.841747 4.229865 5.601762 1.780557 0.000000 2.468009 2.666111 6.817354 2.086111 3.949312 2.177413 5.654117 1.102901 4.984777 2.863880 4.118496 8.122169 6.920378 2.592753 3.728786 4.754421 9.308439 6.088303 2.585309 3.083145 6.157843 5.043194 0.000000 3.814900 2.808346 7.863389 2.114563 4.446133 2.184970 6.533609 1.104506 5.778746 3.759293 3.901878 9.021589 8.210259 3.345645 4.546558 3.930026 10.291060 7.568933 3.087697 2.466904 6.787643 6.048345 1.784109 0.000000 2.555812 6.926835 2.693372 3.986096 2.103392 5.838568 2.168002 5.039122 1.102207 6.752290 8.209819 3.998852 3.308183 2.645188 7.849025 8.984147 4.828368 2.886300 5.302242 6.436648 3.084269 2.525033 4.808598 5.860430 0.000000 3.848395 7.869668 2.793101 4.451168 2.109951 6.579719 2.191145 5.793930 1.104957 7.966784 9.032629 3.528148 4.028448 3.359985 9.179814 9.609789 4.381012 4.212674 6.084678 6.917735 2.515246 3.085042 5.862288 6.488645 1.783991 0.000000 4.579956 2.160863 7.976251 5.002711 6.463533 2.947224 7.015179 3.972961 7.154099 1.119416 2.663160 9.161385 7.546024 5.194298 2.190183 4.178132 10.429251 6.872510 2.729781 3.740635 7.441457 5.984431 3.734599 4.647686 7.027350 8.229304 0.000000 3.239011 2.111699 7.184021 3.827573 5.303100 2.497076 6.207265 2.800271 6.019412 1.105448 3.395436 8.503699 6.866254 3.942396 2.168039 4.625007 9.693615 5.981806 2.447058 3.575882 6.780406 5.298288 2.194973 3.543992 5.750775 7.062864 1.777180 0.000000 5.838239 2.164475 9.063015 5.182477 6.976762 2.708716 7.839313 4.203930 7.989746 2.932578 1.120388 10.024521 8.980922 5.878243 3.896944 2.189982 11.468528 8.638943 2.908348 2.596647 7.903508 6.917951 4.638409 4.526407 8.205015 8.947080 2.704900 3.766529 0.000000 6.391296 2.102674 10.082632 5.862499 7.867441 3.402912 8.915348 4.569983 8.887880 2.539975 1.105436 11.191724 9.878392 6.603304 2.752579 2.161146 12.562939 9.282754 3.879444 3.605293 9.145743 7.974856 4.714890 4.688067 8.915914 9.873601 2.624388 3.614485 1.781829 0.000000 6.143506 9.554241 2.168753 7.335725 5.397221 8.401990 2.954167 8.385468 4.310711 9.362157 10.373017 1.121569 2.735886 6.183507 10.726310 11.278266 2.185692 4.241791 7.444413 8.693993 2.776905 3.435507 8.466774 9.357868 4.776141 4.415877 9.072792 8.629253 9.846205 11.101797 0.000000 5.870999 9.554157 2.100307 6.730131 4.530895 8.263471 2.558388 7.981450 3.423863 9.544804 10.470485 1.106536 3.409070 5.624297 10.912445 11.197484 2.160791 4.623324 7.459185 8.486355 2.201100 3.498227 8.137106 8.837162 4.079093 3.134035 9.451801 8.752382 10.064028 11.297991 1.785207 0.000000 4.645266 7.943591 2.157590 6.451450 5.005303 7.075032 2.758536 7.140293 4.034027 7.409791 8.854753 2.886510 1.121566 5.210820 8.625691 10.002750 3.762810 2.184325 6.057041 7.648465 3.361820 2.432872 6.949550 8.215452 4.002961 4.696377 7.058981 6.633934 8.415482 9.396628 2.692978 3.780432 0.000000 5.537437 9.338476 2.107471 7.445502 5.660639 8.447619 3.413653 8.257900 4.364267 8.760114 10.376327 2.596358 1.105267 6.089143 9.870234 11.493905 2.694791 2.165757 7.510128 9.066135 4.109192 3.579437 7.967199 9.285622 4.132029 4.716578 8.525903 7.869663 10.030920 10.912845 2.819329 3.655573 1.786483 0.000000 3.249818 4.409062 6.242243 1.019915 2.547689 3.070752 4.822888 2.158163 4.018880 5.228967 5.395919 7.193361 6.948238 2.106704 6.398466 5.495175 8.487120 6.663018 3.321678 3.046397 4.851048 4.636640 2.966365 2.403425 4.465195 4.541005 5.807321 4.754818 5.580827 6.370906 7.588010 6.815056 7.040316 8.000552 0.000000 3.248627 6.217490 4.444670 2.546989 1.019806 4.813563 3.135136 4.015166 2.162738 6.694170 7.266282 5.226154 5.480173 2.105284 7.961971 7.594132 6.420789 5.493888 4.568648 4.924902 3.086503 3.451796 4.446062 4.549675 2.955987 2.370768 7.078104 5.980395 7.244325 8.214975 5.789743 4.721575 5.781258 6.418162 2.306184 0.000000 6.313067 2.830283 10.226332 6.337613 8.226036 4.267517 9.233232 4.951029 9.080709 2.207281 2.958063 11.500001 9.816410 6.848750 1.105565 3.992573 12.721518 8.926266 4.666287 4.921331 9.706730 8.277814 4.596740 5.120142 8.840783 10.104163 2.575971 3.104786 3.687416 2.182834 11.515427 11.747813 9.452797 10.781973 7.061939 8.759406 0.000000 5.371784 2.780939 9.565116 5.420490 7.301965 3.941098 8.580771 4.041397 8.165188 2.181556 3.631693 10.925981 9.248271 5.910137 1.103981 4.467884 12.068120 8.207075 4.468126 4.772897 9.155382 7.741850 3.433676 4.127822 7.813825 9.128326 3.106638 2.512006 4.513019 3.323156 11.111638 11.136236 9.083995 10.214936 6.190681 7.853811 1.786312 0.000000 5.571818 3.477279 9.323504 6.217824 7.751886 4.599207 8.519401 4.997125 8.371646 2.187514 4.156585 10.672867 8.747637 6.387378 1.106191 5.387768 11.760714 7.698011 4.726177 5.522684 9.162007 7.567067 4.312254 5.406172 7.951539 9.416522 2.511294 2.504034 4.708989 3.649730 10.744516 11.045476 8.464273 9.635643 7.104884 8.449932 1.785251 1.796114 0.000000 6.340125 2.828116 9.854968 4.760331 6.909757 2.921709 8.452259 3.830543 8.224630 4.279098 2.205772 10.788634 10.110332 5.932557 5.032151 1.105567 12.249880 9.761629 3.764137 2.177279 8.397006 7.766100 4.622260 3.535238 8.553737 8.997243 4.660984 4.895964 2.576191 3.098667 10.787761 10.587583 9.745502 11.210994 4.760588 6.868192 4.876782 5.101259 6.088683 0.000000 6.852783 2.775544 10.791823 5.518093 7.823245 3.583144 9.455635 4.253897 9.106604 3.993941 2.181350 11.873163 10.897859 6.663881 4.179857 1.103996 13.271531 10.318105 4.549789 3.337600 9.575097 8.711773 4.713283 3.786031 9.241747 9.930972 4.576150 4.760640 3.106440 2.500474 11.932055 11.765264 10.581677 11.987303 5.701881 7.908460 3.831320 4.073772 5.276700 1.787056 0.000000 7.609441 3.474079 11.133211 6.341222 8.469962 4.141750 9.795650 5.251082 9.703826 4.630179 2.189259 12.078999 11.217296 7.404914 5.040562 1.106296 13.546569 10.830499 4.840498 3.634530 9.775072 8.995469 5.836708 5.019292 9.966574 10.550108 4.807536 5.529520 2.508918 2.501541 11.977138 11.971099 10.740077 12.297640 6.465331 8.521173 4.506495 5.283149 6.050854 1.784358 1.797119 0.000000 7.115378 11.056802 2.865485 8.712517 6.602087 10.008522 4.310671 9.742554 5.195846 10.639831 12.065751 2.209213 2.925213 7.385113 11.824419 13.063715 1.104492 4.117895 9.096106 10.489011 4.630988 4.895332 9.581269 10.710263 5.209945 5.106031 10.433372 9.753495 11.673855 12.700798 2.553660 3.099236 3.508058 2.132692 9.075765 7.130277 12.731745 12.123245 11.665079 12.651220 13.590622 13.857414 0.000000 6.808461 10.983638 2.760201 8.139648 5.850120 9.821486 3.990457 9.324536 4.423122 10.727009 12.078463 2.182460 3.511695 6.853416 11.918116 12.923481 1.104183 4.448685 9.038721 10.249295 4.262018 4.877341 9.216611 10.186208 4.510709 3.993232 10.693090 9.788206 11.789918 12.800389 3.104648 2.519667 4.351846 3.121877 8.374439 6.234722 12.867256 12.069211 11.868127 12.412443 13.371851 13.782907 1.787134 0.000000 7.819175 11.685248 3.475231 9.024340 6.786452 10.489800 4.632543 10.212794 5.474956 11.477806 12.626771 2.187137 4.142920 7.805896 12.768597 13.475722 1.106224 5.454893 9.617417 10.806145 4.561168 5.434581 10.224578 11.112744 5.792577 5.116189 11.300424 10.634933 12.188934 13.371700 2.518215 2.476154 4.608064 3.666088 9.195495 7.074179 13.641713 13.037442 12.740750 12.933778 14.046239 14.240804 1.782539 1.797591 0.000000 2.684570 6.555362 2.832430 4.918531 3.796075 5.796303 2.787622 5.462615 3.044098 5.924884 7.761660 4.276535 2.210918 3.607459 6.956111 8.879808 5.082345 1.105044 5.003324 6.601206 3.849633 2.316786 4.993920 6.484823 2.420417 3.949656 5.909484 4.936194 7.640902 8.255461 4.651584 4.875369 2.573360 3.104863 5.699627 4.789752 7.936750 7.188932 6.784651 8.695690 9.224869 9.778960 4.988384 5.129987 6.133605 0.000000 4.095341 8.228425 2.796448 6.219039 4.679031 7.448747 3.457181 6.912231 3.521548 7.581581 9.491438 4.069895 2.185213 4.845884 8.489321 10.565955 4.328203 1.104956 6.721183 8.237745 4.527331 3.518724 6.392086 7.852462 2.703493 4.022104 7.626706 6.544243 9.413310 9.976631 4.697337 4.772875 3.105268 2.504328 6.902551 5.590737 9.516038 8.621103 8.235773 10.347053 10.849277 11.498140 4.103891 4.129853 5.434076 1.789706 0.000000 4.402587 7.890188 3.472705 6.679238 5.528936 7.308463 4.054321 7.109048 4.582956 7.030237 9.021839 4.649216 2.182399 5.389764 7.905644 10.271396 5.056569 1.106364 6.452408 8.151727 5.052061 3.670208 6.549815 8.141301 3.929478 5.317404 6.848084 6.097258 8.839261 9.377694 4.880639 5.531774 2.494234 2.497648 7.478533 6.498343 8.860534 8.242589 7.510809 10.190630 10.636635 11.113533 4.579497 5.212085 6.098668 1.786627 1.793205 0.000000 C13H30N4O 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 0 228.1652999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,8,9,6,7,14,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:13.3,18.1/rA:48O1NNNNCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4s6;s5s7;s2;s2;s3;s3;s1s4s5;s10;s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7517824 0.1241855 0.1168033 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 11699 LenP2D= 35757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.30D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -806.038133317148 -806.187017188575 -0.148883871427 -806.302744582944 -0.115727394369 -805.487624578295 0.815120004649 -806.446993501315 -0.959368923020 -806.509664537354 -0.062671036039 -806.512681099804 -0.003016562450 -806.512827606755 -0.000146506951 -806.512840716102 -0.000013109347 -806.513011897634 -0.000171181533 -806.513010669697 0.000001227937 -806.513012437837 -0.000001768140 -806.513012438527 -0.000000000689 -806.513012451157 -0.000000012630 -806.513012451532 -0.000000000376 -806.513012451569 -0.000000000037 -806.513012451625 -0.000000000055 -806.513012452 17 8.023395424433e+02 -4.624577528180e+03 1.642215622075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210225. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.81D+02 5.18D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 7.24D+01 3.90D+00. 144 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.01D-01 3.91D-02. 144 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.42D-05 7.09D-04. 55 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.48D-09 2.67D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.92D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 634 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.316 0.376 173.284 -1.345 -4.937 142.744 289.815 0.494 291.098 -0.822 -8.453 228.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3407.200S 2017-12-20T01:17:09.000+01:00 -18.71335 -14.01336 -14.01291 -13.97647 -13.97396 -10.01175 -9.91997 -9.91781 -9.91233 -9.91138 -9.90849 -9.90618 -9.90548 -9.90431 -9.87818 -9.87599 -9.87203 -9.86148 -0.94175 -0.83977 -0.82918 -0.82172 -0.81315 -0.68542 -0.67734 -0.67467 -0.66510 -0.63569 -0.61833 -0.57417 -0.55046 -0.54884 -0.54635 -0.52746 -0.51185 -0.49612 -0.49407 -0.44177 -0.42435 -0.42196 -0.41882 -0.40785 -0.39419 -0.38927 -0.38254 -0.37716 -0.37312 -0.37046 -0.35960 -0.35328 -0.34414 -0.33689 -0.33455 -0.32828 -0.32516 -0.32079 -0.31501 -0.30792 -0.30722 -0.30172 -0.29839 -0.29504 -0.29001 -0.28250 -0.28088 -0.27813 -0.27409 -0.20592 -0.20309 -0.19569 -0.15072 -0.14691 0.01919 0.03668 0.08096 0.08637 0.09020 0.09392 0.09713 0.10255 0.10943 0.11017 0.11520 0.11734 0.12676 0.12741 0.12891 0.13485 0.14278 0.14515 0.14968 0.15611 0.15751 0.15908 0.16644 0.17080 0.17417 0.17718 0.17902 0.18371 0.18564 0.18701 0.19003 0.19417 0.19542 0.20080 0.20391 0.20489 0.20991 0.21295 0.21622 0.21847 0.22485 0.22747 0.23313 0.23787 0.24202 0.25897 0.26358 0.27479 0.27668 0.28607 0.28726 0.29574 0.30029 0.30739 0.31371 0.31818 0.32018 0.32799 0.33460 0.34546 0.34909 0.35501 0.36299 0.36723 0.37474 0.38870 0.39377 0.39591 0.40697 0.41253 0.41604 0.42052 0.42787 0.43519 0.44280 0.45176 0.45888 0.46660 0.47665 0.47736 0.48696 0.49615 0.50429 0.51228 0.52576 0.53827 0.56524 0.59864 0.60402 0.63436 0.67323 0.69877 0.74136 0.76077 0.77749 0.78272 0.79960 0.80987 0.82338 0.82977 0.84700 0.85584 0.87500 0.88438 0.89816 0.90819 0.92012 0.92766 0.93764 0.94999 0.96390 0.97769 0.98061 0.99097 0.99956 1.01254 1.03155 1.04819 1.05587 1.06050 1.06781 1.07684 1.07888 1.09531 1.09833 1.10292 1.10548 1.12019 1.12269 1.13221 1.14875 1.15511 1.16735 1.19358 1.20172 1.20864 1.22895 1.26147 1.27657 1.30784 1.33050 1.35951 1.37064 1.37607 1.40885 1.48379 1.51208 1.52743 1.56838 1.75108 22.39314 22.50490 22.51026 22.54572 22.55641 22.56554 22.57144 22.63697 22.64180 22.65166 22.66060 22.66238 22.66936 31.47901 31.52421 31.54905 31.55236 41.58377 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.320876 -0.107124 -0.091518 -0.401917 -0.398550 -0.332672 -0.353634 -0.403468 -0.397182 -0.338632 -0.324113 -0.324740 -0.326582 0.304296 -0.672291 -0.674330 -0.676507 -0.703481 0.225235 0.189895 0.193822 0.243496 0.249711 0.229583 0.268651 0.216574 0.187811 0.237032 0.185714 0.205546 0.178049 0.201800 0.179846 0.200687 0.276892 0.276733 0.203367 0.225811 0.207416 0.204065 0.228040 0.205577 0.211171 0.225128 0.204952 0.268472 0.212803 0.199440 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 O N N N N C C C C C C C C C C C C C -0.320876 -0.107124 -0.091518 -0.125025 -0.121817 0.082458 0.083684 0.075827 0.088043 0.086211 0.067146 0.055110 0.053951 0.304296 -0.035696 -0.036648 -0.035256 -0.022766 0.00000 2.18307373e-02 -1.41627493e+00 8.42029438e-01 2.21316496e+02 3.76115182e-01 1.73284257e+02 -1.34505442e+00 -4.93710109e+00 1.42744069e+02 -10.0981 -0.0012 0.0002 0.0003 4.1480 5.9668 16.7736 19.4526 22.6283 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 13.0964 17.7648 22.3220 35.6994 45.3542 60.5408 67.6865 72.3400 78.9246 88.3230 95.1818 114.3253 155.6670 179.5535 200.7886 224.4107 227.9114 233.3449 247.7457 262.8073 268.7836 285.8467 291.6508 303.4656 315.0145 326.4950 381.5905 387.9052 399.6504 440.8924 456.6233 471.1978 476.4767 509.3387 584.3705 648.0110 711.6726 743.0579 753.5823 757.1289 782.9231 796.1663 799.0819 801.5517 808.3003 896.6270 915.7382 926.0366 986.5274 989.4533 1013.9730 1038.2049 1054.2448 1062.4028 1070.7472 1074.2738 1074.9556 1078.3083 1082.2175 1085.2637 1090.5755 1123.0583 1125.4298 1155.4070 1165.9097 1186.2300 1207.2300 1210.3000 1232.7202 1252.6319 1261.2317 1280.4707 1284.0828 1290.5191 1292.1660 1305.5855 1310.9852 1326.5391 1330.5961 1358.5951 1363.8774 1364.1873 1375.0921 1380.9676 1382.2010 1384.1847 1387.2676 1388.2256 1396.4181 1434.6804 1444.1709 1456.8117 1461.4550 1464.1470 1465.2495 1465.7301 1472.0399 1473.4650 1476.7680 1480.9451 1481.9418 1484.8756 1489.1018 1491.2735 1493.5342 1503.5370 1506.2602 1616.7197 2833.7925 2843.2272 2849.5340 2864.7216 2901.4868 2952.7854 2978.0650 2979.0951 2980.8290 2983.4785 3007.0661 3017.9928 3021.2739 3024.8606 3026.9756 3031.4490 3031.8733 3033.3941 3070.8991 3073.3163 3074.1056 3076.5054 3084.5241 3089.2616 3089.7768 3090.5243 3090.8156 3095.9767 3555.1321 3563.1171 3.3171 3.3788 3.7635 3.3037 3.4817 4.1780 3.6021 2.3309 2.4562 1.9981 2.9065 2.2118 2.0294 1.4465 1.5911 1.1004 1.6507 2.0531 1.3915 1.9164 1.9626 2.2749 1.4551 2.4207 2.4883 3.3213 3.7071 2.5779 2.9095 2.8766 2.5651 1.5728 1.8187 3.0678 3.6906 2.7696 8.2849 1.7059 1.6557 2.4937 1.3683 1.1283 1.1895 1.2315 1.2110 2.4964 1.9363 2.1628 2.4665 2.2915 4.4094 3.5896 2.8830 1.9732 2.0130 2.4917 2.4925 1.9962 2.6824 2.2048 1.6752 1.7531 1.7591 2.2875 1.5188 2.4489 2.2802 2.4047 1.8294 1.4440 1.4386 1.1610 1.2017 1.2019 1.2022 1.1787 1.2627 1.2119 1.3059 1.2981 1.3228 1.3296 1.2926 1.3187 1.2885 1.2450 1.2542 1.2507 1.2224 1.3021 1.0997 1.2348 1.0659 1.0608 1.0528 1.0624 1.0669 1.0553 1.0799 1.0525 1.0653 1.0579 1.0788 1.0659 1.1008 1.0929 2.1199 4.8872 1.0718 1.0709 1.0721 1.0715 1.0690 1.0584 1.0356 1.0357 1.0357 1.0358 1.0971 1.0851 1.0639 1.0701 1.0855 1.0869 1.0880 1.0890 1.0984 1.0981 1.0988 1.0983 1.1009 1.1002 1.1006 1.1005 1.1037 1.1038 1.0781 1.0773 0.0003 0.0006 0.0011 0.0025 0.0042 0.0090 0.0097 0.0072 0.0090 0.0092 0.0155 0.0170 0.0290 0.0275 0.0378 0.0326 0.0505 0.0659 0.0503 0.0780 0.0835 0.1095 0.0729 0.1313 0.1455 0.2086 0.3180 0.2285 0.2738 0.3294 0.3151 0.2057 0.2433 0.4689 0.7426 0.6852 2.4723 0.5549 0.5540 0.8422 0.4941 0.4214 0.4475 0.4662 0.4661 1.1825 0.9567 1.0928 1.4143 1.3218 2.6710 2.2796 1.8879 1.3122 1.3598 1.6943 1.6969 1.3675 1.8510 1.5300 1.1739 1.3028 1.3128 1.7992 1.2164 2.0303 1.9579 2.0754 1.6379 1.3350 1.3483 1.1215 1.1675 1.1793 1.1827 1.1837 1.2786 1.2564 1.3623 1.4117 1.4497 1.4579 1.4401 1.4817 1.4504 1.4054 1.4221 1.4201 1.4044 1.5791 1.3513 1.5441 1.3413 1.3398 1.3318 1.3447 1.3622 1.3500 1.3876 1.3601 1.3784 1.3743 1.4095 1.3966 1.4468 1.4556 2.8338 7.5263 5.0713 5.1007 5.1292 5.1810 5.3025 5.4369 5.4115 5.4158 5.4222 5.4321 5.8450 5.8229 5.7219 5.7686 5.8599 5.8849 5.8925 5.9039 6.1028 6.1111 6.1182 6.1245 6.1714 6.1865 6.1907 6.1929 6.2124 6.2333 8.0281 8.0585 0.7630 0.0275 0.0461 0.8140 2.4367 14.6188 5.4604 1.3731 1.0141 1.6439 0.4695 1.0972 0.7620 2.8289 0.7946 0.1340 1.2772 0.1368 1.0877 0.1494 2.3132 3.8702 2.1811 1.1136 1.7155 18.5247 6.3034 7.8766 2.2989 7.0925 3.6944 113.1025 139.4137 10.1860 1.6381 2.4979 14.3895 8.8375 4.8578 5.1815 5.5501 4.9291 4.2984 6.6491 5.7131 0.6516 0.4659 0.6985 2.1073 2.9425 17.4978 8.0927 11.7026 13.3896 24.4196 25.9356 6.6457 25.8326 12.1580 3.4294 26.7446 16.6865 9.3547 26.2869 2.8110 19.5042 34.9931 38.8923 191.4840 14.3899 86.2523 7.7923 17.8405 5.8790 14.0905 19.4320 7.3922 7.4496 4.8868 6.9688 2.6047 2.3883 2.0561 2.0996 2.5808 26.2313 31.9198 23.1932 13.9788 39.2405 14.0818 8.0379 7.5564 10.8523 5.2644 3.5241 2.4927 5.0805 5.6664 8.2959 5.8730 15.6136 22.7821 10.0005 43.2383 39.5628 519.9880 151.2980 39.9779 194.2731 69.2130 119.9836 89.2083 45.3714 27.3055 35.0089 33.5445 34.9834 6.1937 26.8043 38.6455 50.3338 28.2169 45.1090 14.5941 13.2808 43.9852 76.6139 32.9508 60.5697 29.6475 28.3755 56.3013 46.4944 14.6417 14.9452 11.2569 11.3397 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.04 -0.04 0.05 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.06 -0.01 0.00 0.02 0.03 0.02 0.02 -0.01 0.01 0.07 0.00 -0.01 0.08 -0.01 -0.01 -0.01 0.03 0.10 0.01 0.06 0.05 -0.08 0.01 0.03 0.00 0.08 -0.10 0.01 -0.12 -0.01 0.04 -0.01 0.12 0.00 0.08 0.01 -0.10 -0.03 -0.01 -0.10 0.12 -0.16 -0.04 -0.19 0.04 0.03 0.02 0.00 -0.01 -0.03 0.08 0.11 0.06 -0.01 0.13 -0.08 -0.04 0.10 0.02 -0.01 0.10 -0.06 -0.05 -0.06 -0.02 0.00 -0.04 0.10 0.11 -0.01 0.07 0.10 0.06 0.05 0.06 -0.09 0.01 0.08 -0.10 0.03 0.06 0.09 0.05 0.08 0.01 0.16 -0.09 0.11 -0.16 -0.13 -0.04 -0.13 0.02 0.07 0.01 0.03 0.03 0.06 0.12 -0.04 0.09 0.11 0.02 0.07 0.15 0.02 0.11 -0.02 -0.09 -0.05 0.00 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