Gaussian 09 GINC-KIMIK2065 CBGUSER 000291967 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 298.2367999999998 0 1 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31468.inp" -scrdir="/scratch/" chk=000291967.chk nprocshared=4 mem=3GB #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 000291967 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 8 9 21 22 23 24 8 10 11 25 9 12 13 26 14 15 16 27 28 17 29 30 18 31 32 19 33 34 20 35 20 36 21 37 38 22 39 40 23 41 42 24 43 44 45 1.3618 1.3618 1.1553 1.1553 1.1553 1.1553 1.5203 1.5418 1.5418 1.1209 1.5204 1.5418 1.5418 1.1209 1.4089 1.4089 1.5365 1.1118 1.1092 1.5365 1.1091 1.1118 1.5365 1.1118 1.1092 1.5365 1.1092 1.1118 1.3964 1.0869 1.3964 1.0869 1.4536 1.1154 1.1161 1.4536 1.1154 1.1161 1.4536 1.1161 1.1154 1.4536 1.1154 1.1161 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 10 10 11 9 9 9 12 12 13 1 1 6 1 1 7 6 6 6 16 16 27 6 6 6 17 17 29 7 7 7 18 18 31 7 7 7 19 19 33 8 8 20 9 9 20 10 10 10 21 21 37 11 11 11 22 22 39 12 12 12 23 23 41 13 13 13 24 24 43 14 14 15 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 10 11 25 11 25 25 12 13 26 13 26 26 6 14 14 7 15 15 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 35 20 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 15 45 45 118.8735 110.7255 110.7076 108.7283 109.9607 108.321 108.3226 110.7064 110.729 108.7275 109.9612 108.3221 108.3193 117.4781 121.9783 120.5437 117.4789 121.9771 120.544 111.6234 109.901 109.6964 109.9542 109.803 105.6919 111.6158 109.703 109.9029 109.8079 109.9593 105.6809 111.6173 109.9029 109.7015 109.9595 109.8059 105.6827 111.6237 109.6957 109.9015 109.8021 109.9532 105.6937 118.7436 120.8041 120.4523 118.7444 120.8028 120.4528 111.0824 110.6243 110.1969 109.3997 109.6643 105.7312 111.0857 110.623 110.1954 109.398 109.6655 105.731 111.0854 110.1965 110.6226 109.6651 109.3982 105.7308 111.082 110.6244 110.1968 109.4002 109.6641 105.7313 119.6832 120.1581 120.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 A81 A82 A83 A84 2 3 4 5 2 3 4 5 21 22 23 24 21 22 23 24 16 17 18 19 16 17 18 19 4 5 2 3 4 5 2 3 -1 -1 -1 -1 -2 -2 -2 -2 180.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2833 180.27 180.2774 179.8312 180.1796 180.1594 179.8257 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 9 9 8 8 10 10 11 11 25 25 8 8 8 11 11 11 25 25 25 8 8 8 10 10 10 25 25 25 12 12 13 13 26 26 9 9 9 13 13 13 26 26 26 9 9 9 12 12 12 26 26 26 1 1 6 6 1 1 7 7 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 9 9 36 36 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 15 8 8 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 14 7 15 1 14 1 14 1 14 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 1 15 1 15 1 15 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 20 35 20 36 20 36 21 37 38 21 37 38 21 37 38 22 39 40 22 39 40 22 39 40 23 41 42 23 41 42 23 41 42 24 43 44 24 43 44 24 43 44 15 45 15 45 14 45 14 45 -179.9875 -0.0003 -179.9868 0.0029 -61.0323 118.9804 61.1922 -118.7951 -179.9244 0.0883 -65.8953 56.3755 172.1678 171.4448 -66.2844 49.5079 53.2429 175.5136 -68.694 65.9291 -172.1284 -56.3445 -171.4004 -49.4579 66.326 -53.1995 68.743 -175.473 61.2124 -118.7774 -61.0143 118.9958 -179.9059 0.1042 65.9308 -56.3439 -172.1292 -171.3947 66.3306 -49.4546 -53.1958 -175.4705 68.7442 -65.8917 172.1729 56.3784 171.4471 49.5117 -66.2828 53.2465 -68.6889 175.5166 -0.0017 179.9992 179.9851 -0.014 -0.0034 179.9957 179.986 -0.0149 -174.8754 -53.1765 63.3826 62.8844 -175.4168 -58.8576 -53.0 68.6989 -174.742 174.8632 53.1652 -63.392 52.9811 -68.7169 174.7259 -62.8957 175.4063 58.8491 174.8697 -63.3855 53.1719 -62.8882 58.8566 175.414 52.9898 174.7346 -68.708 -174.8749 -53.1756 63.3837 -53.0008 68.6985 -174.7423 62.8847 -175.416 -58.8568 0.0011 -179.9983 -179.9998 0.0008 0.0013 -179.9993 -179.9978 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15128 LenP2D= 47143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00230 0.00230 0.00240 0.00255 0.00283 0.00283 0.00334 0.00379 0.00497 0.01329 0.01379 0.01379 0.01379 0.01380 0.01464 0.01812 0.01908 0.02037 0.02081 0.02136 0.02172 0.02336 0.03497 0.03512 0.03512 0.03722 0.03934 0.04068 0.04164 0.04755 0.04785 0.04786 0.04794 0.04897 0.05073 0.05260 0.05282 0.05306 0.05425 0.05537 0.05684 0.05874 0.05901 0.05903 0.06939 0.07563 0.08010 0.08181 0.08199 0.08217 0.08220 0.11880 0.12117 0.12125 0.12130 0.14927 0.15896 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16077 0.16316 0.16407 0.18092 0.18221 0.21152 0.21939 0.21947 0.22059 0.22277 0.22282 0.22393 0.22769 0.23520 0.23826 0.24904 0.24997 0.25151 0.27579 0.28360 0.28362 0.28531 0.28829 0.28830 0.28918 0.30103 0.30334 0.31304 0.31469 0.31534 0.31940 0.31959 0.31959 0.32020 0.32033 0.32034 0.32062 0.32193 0.32415 0.32415 0.32436 0.32637 0.32685 0.32690 0.32722 0.33469 0.34666 0.35178 0.35178 0.37448 0.37774 0.37774 0.37781 0.41063 0.43817 0.44241 0.45919 0.50610 0.51974 1.08454 1.30951 1.30952 1.30957 RFO step: Lambda=-1.97902024D-07. 1 2 3 0.00146544 0.00000220 0.00000000 0.00000201 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.58625 2.58625 2.25476 2.25475 2.25475 2.25476 2.88945 2.93504 2.94144 2.09823 2.88946 2.94144 2.93504 2.09823 2.68006 2.68006 2.93637 2.08723 2.08928 2.93652 2.08949 2.08868 2.93652 2.08868 2.08949 2.93637 2.08928 2.08723 2.66911 2.06909 2.66911 2.06909 2.78315 2.09374 2.09146 2.78287 2.09400 2.09162 2.78287 2.09162 2.09400 2.78315 2.09374 2.09146 2.06916 2.08654 1.94991 1.93390 1.88530 1.90925 1.89444 1.88951 1.93389 1.94991 1.88531 1.90925 1.88951 1.89444 2.03044 2.12305 2.12953 2.03043 2.12305 2.12953 1.96185 1.90075 1.90469 1.91107 1.90392 1.87979 1.96279 1.90427 1.90159 1.90314 1.91435 1.87567 1.96278 1.90159 1.90428 1.91435 1.90314 1.87567 1.96185 1.90469 1.90075 1.90391 1.91107 1.87980 2.07749 2.09658 2.10911 2.07749 2.09658 2.10911 1.96247 1.92253 1.92400 1.89005 1.89643 1.86541 1.96555 1.92022 1.92609 1.88908 1.89633 1.86332 1.96553 1.92609 1.92021 1.89634 1.88908 1.86332 1.96248 1.92253 1.92400 1.89004 1.89642 1.86541 2.07869 2.10225 2.10225 3.14967 3.14627 3.14622 3.14986 3.15301 3.13122 3.13200 3.15340 -3.11771 0.00444 -3.11770 0.00442 -0.97219 2.18893 1.16159 -1.96048 -3.05460 0.10652 -1.11443 1.00648 3.05418 3.02092 -1.14136 0.90633 0.96258 3.08348 -1.15201 1.11293 -3.05632 -1.01333 -3.01294 -0.89900 1.14399 -0.95151 1.16242 -3.07777 1.16163 -1.96041 -0.97213 2.18901 -3.05455 0.10659 1.11295 -1.01331 -3.05631 -3.01293 1.14400 -0.89900 -0.95150 -3.07776 1.16243 -1.11445 3.05415 1.00645 3.02090 0.90632 -1.14138 0.96256 -1.15202 3.08346 -0.00876 3.13480 3.11228 -0.02735 -0.00875 3.13480 3.11226 -0.02737 -3.07272 -0.96291 1.09146 1.09546 -3.07792 -1.02354 -0.95770 1.15211 -3.07670 3.08337 0.97435 -1.07733 0.96879 -1.14023 3.09128 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0.00266 0.00267 0.00264 0.00258 0.00259 0.00263 0.00256 0.00257 -0.00006 -0.00006 0.00005 0.00006 -0.00006 -0.00006 0.00006 0.00006 -0.00005 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00013 -0.00005 -0.00013 -0.00001 0.00013 -0.00013 -0.00005 -0.00001 -0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00007 -0.00001 -0.00003 0.00004 -0.00004 0.00012 -0.00001 -0.00007 -0.00003 0.00004 0.00012 -0.00004 -0.00004 -0.00002 0.00007 -0.00004 -0.00002 0.00007 0.00005 -0.00001 -0.00005 -0.00001 -0.00004 0.00006 -0.00019 0.00006 0.00000 -0.00004 0.00007 0.00012 -0.00018 0.00000 0.00005 0.00007 -0.00004 0.00012 0.00004 -0.00005 -0.00001 -0.00004 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00010 -0.00002 0.00004 -0.00010 -0.00007 0.00006 0.00010 -0.00002 -0.00007 -0.00010 0.00003 0.00006 0.00014 -0.00007 -0.00002 0.00000 -0.00011 0.00007 0.00008 -0.00002 0.00004 -0.00010 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00306 -0.00192 -0.00171 0.00238 0.00186 0.00269 0.00001 0.00050 -0.00041 0.00020 -0.00044 0.00020 0.00033 -0.00028 0.00032 -0.00029 0.00044 -0.00017 0.00034 0.00035 0.00039 0.00038 0.00039 0.00043 0.00023 0.00024 0.00028 0.00101 0.00088 0.00105 0.00094 0.00081 0.00098 0.00099 0.00085 0.00102 0.00038 -0.00026 0.00039 -0.00025 0.00050 -0.00014 0.00104 0.00107 0.00090 0.00097 0.00100 0.00083 0.00101 0.00104 0.00088 0.00034 0.00039 0.00035 0.00038 0.00043 0.00039 0.00023 0.00029 0.00024 -0.00039 -0.00026 0.00025 0.00039 -0.00040 -0.00027 0.00028 0.00040 0.00136 0.00127 0.00136 0.00135 0.00126 0.00134 0.00130 0.00122 0.00130 0.00059 0.00067 0.00065 0.00067 0.00075 0.00073 0.00051 0.00059 0.00057 0.00060 0.00064 0.00067 0.00053 0.00057 0.00060 0.00068 0.00072 0.00075 0.00137 0.00127 0.00135 0.00131 0.00122 0.00130 0.00136 0.00126 0.00134 0.00019 0.00019 0.00005 0.00005 0.00019 0.00019 0.00006 0.00006 2.58620 2.58620 2.25477 2.25476 2.25476 2.25477 2.88959 2.93499 2.94131 2.09823 2.88959 2.94131 2.93499 2.09823 2.68002 2.68002 2.93635 2.08724 2.08928 2.93648 2.08947 2.08866 2.93648 2.08866 2.08947 2.93634 2.08928 2.08724 2.66909 2.06909 2.66908 2.06909 2.78315 2.09377 2.09143 2.78288 2.09400 2.09163 2.78288 2.09163 2.09400 2.78315 2.09377 2.09144 2.06914 2.08658 1.94984 1.93389 1.88527 1.90929 1.89440 1.88963 1.93388 1.94984 1.88528 1.90930 1.88963 1.89441 2.03039 2.12303 2.12960 2.03039 2.12304 2.12960 1.96190 1.90074 1.90464 1.91106 1.90388 1.87985 1.96260 1.90433 1.90159 1.90310 1.91442 1.87579 1.96260 1.90159 1.90433 1.91442 1.90310 1.87578 1.96190 1.90464 1.90074 1.90387 1.91106 1.87986 2.07748 2.09660 2.10910 2.07748 2.09660 2.10911 1.96257 1.92251 1.92404 1.88994 1.89635 1.86546 1.96565 1.92020 1.92602 1.88898 1.89637 1.86338 1.96567 1.92602 1.92019 1.89634 1.88897 1.86339 1.96255 1.92251 1.92404 1.88994 1.89637 1.86546 2.07871 2.10224 2.10224 3.15273 3.14435 3.14451 3.15224 3.15487 3.13391 3.13200 3.15390 -3.11812 0.00464 -3.11813 0.00463 -0.97185 2.18865 1.16191 -1.96077 -3.05416 0.10635 -1.11408 1.00683 3.05457 3.02129 -1.14097 0.90676 0.96281 3.08372 -1.15172 1.11394 -3.05544 -1.01227 -3.01200 -0.89820 1.14497 -0.95053 1.16327 -3.07675 1.16202 -1.96067 -0.97174 2.18876 -3.05405 0.10645 1.11398 -1.01224 -3.05541 -3.01196 1.14499 -0.89817 -0.95049 -3.07672 1.16331 -1.11411 3.05454 1.00680 3.02128 0.90675 -1.14099 0.96279 -1.15174 3.08371 -0.00915 3.13454 3.11254 -0.02696 -0.00915 3.13453 3.11254 -0.02696 -3.07137 -0.96164 1.09282 1.09680 -3.07665 -1.02220 -0.95640 1.15333 -3.07540 3.08396 0.97502 -1.07668 0.96946 -1.13948 3.09200 -1.08031 3.09393 1.04223 3.08401 -1.07664 0.97506 -1.08025 1.04228 3.09398 0.96951 3.09204 -1.13944 -3.07136 -0.96164 1.09281 -0.95639 1.15333 -3.07540 1.09681 -3.07665 -1.02220 0.00438 -3.13721 -3.13933 0.00227 0.00439 -3.13721 -3.13931 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.009160 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.835943e-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 1 1 2 3 4 5 6 6 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 8 9 21 22 23 24 8 10 11 25 9 12 13 26 14 15 16 27 28 17 29 30 18 31 32 19 33 34 20 35 20 36 21 37 38 22 39 40 23 41 42 24 43 44 45 1.3686 1.3686 1.1932 1.1932 1.1932 1.1932 1.529 1.5532 1.5565 1.1103 1.529 1.5565 1.5532 1.1103 1.4182 1.4182 1.5539 1.1045 1.1056 1.5539 1.1057 1.1053 1.5539 1.1053 1.1057 1.5539 1.1056 1.1045 1.4124 1.0949 1.4124 1.0949 1.4728 1.108 1.1068 1.4726 1.1081 1.1068 1.4726 1.1068 1.1081 1.4728 1.108 1.1068 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 8 10 10 11 9 9 9 12 12 13 1 1 6 1 1 7 6 6 6 16 16 27 6 6 6 17 17 29 7 7 7 18 18 31 7 7 7 19 19 33 8 8 20 9 9 20 10 10 10 21 21 37 11 11 11 22 22 39 12 12 12 23 23 41 13 13 13 24 24 43 14 14 15 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 10 11 25 11 25 25 12 13 26 13 26 26 6 14 14 7 15 15 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 35 20 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 15 45 45 119.55 111.7218 110.8042 108.0199 109.3921 108.5435 108.2611 110.8038 111.7215 108.0202 109.3922 108.2612 108.5436 116.3355 121.6419 122.0128 116.3352 121.642 122.013 112.4057 108.905 109.1304 109.4962 109.0864 107.7042 112.4594 109.1068 108.953 109.042 109.6841 107.468 112.4592 108.9529 109.1071 109.6843 109.042 107.4679 112.4057 109.1305 108.9047 109.0862 109.4964 107.7044 119.0316 120.1254 120.8429 119.0315 120.1252 120.8432 112.4414 110.153 110.2369 108.2918 108.6573 106.8799 112.6175 110.0202 110.3569 108.2363 108.6518 106.7606 112.6168 110.3571 110.0202 108.6524 108.2364 106.7605 112.4418 110.1529 110.237 108.2915 108.6571 106.88 119.1002 120.4499 120.4499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 2 3 4 5 2 3 4 21 22 23 24 21 22 23 16 17 18 19 16 17 18 4 5 2 3 4 5 2 -1 -1 -1 -1 -2 -2 -2 180.4628 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.2681 180.265 180.4737 180.6541 179.4057 179.4501 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 9 9 8 8 10 10 11 11 25 25 8 8 8 11 11 11 25 25 25 8 8 8 10 10 10 25 25 25 12 12 13 13 26 26 9 9 9 13 13 13 26 26 26 9 9 9 12 12 12 26 26 26 1 1 6 6 1 1 7 7 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 9 9 36 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 8 8 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 6 14 7 15 1 14 1 14 1 14 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 1 15 1 15 1 15 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 20 35 20 36 20 36 21 37 38 21 37 38 21 37 38 22 39 40 22 39 40 22 39 40 23 41 42 23 41 42 23 41 42 24 43 44 24 43 44 24 43 44 15 45 15 45 14 45 14 -178.6315 0.2545 -178.6309 0.2535 -55.7021 125.4164 66.554 -112.3274 -175.0155 6.103 -63.8519 57.667 174.9914 173.0859 -65.3953 51.9291 55.1515 176.6703 -66.0052 63.7662 -175.1143 -58.0593 -172.6286 -51.5092 65.5459 -54.5178 66.6017 -176.3432 66.5566 -112.3232 -55.6992 125.4209 -175.0129 6.1073 63.7671 -58.0584 -175.1135 -172.6282 65.5462 -51.5088 -54.5172 -176.3427 66.6023 -63.8532 174.9901 57.6656 173.0851 51.9284 -65.3961 55.1505 -66.0061 176.6694 -0.5017 179.6107 178.3208 -1.5668 -0.5013 179.6111 178.3195 -1.5681 -176.0541 -55.1707 62.5363 62.765 -176.3515 -58.6446 -54.8721 66.0113 -176.2817 176.6643 55.8262 -61.7264 55.5078 -65.3304 177.117 -61.9265 177.2353 59.6827 176.6665 -61.7238 55.8287 -61.9244 59.6852 177.2377 55.5098 177.1195 -65.328 -176.0544 -55.1711 62.536 -54.8724 66.0109 -176.282 62.765 -176.3517 -58.6446 0.24 -179.7599 -179.8732 0.1268 0.2403 -179.7598 -179.873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2367999999998 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.791552 0.000000 5.794509 9.273644 0.000000 5.794581 6.119069 11.117917 0.000000 5.791563 11.102709 6.118663 9.273491 0.000000 2.465044 4.919266 4.919326 7.373859 7.368605 0.000000 2.465083 7.368665 7.373720 4.919256 4.919304 4.925011 0.000000 1.361795 5.523976 5.523967 6.699176 6.697067 1.520323 3.723129 0.000000 1.361798 6.696942 6.699163 5.523849 5.524167 3.723095 1.520353 2.345200 0.000000 3.018390 3.472907 5.956598 6.587366 8.165864 1.541771 5.248930 2.519420 4.282010 0.000000 3.019459 5.956492 3.473082 8.176180 6.580380 1.541792 5.250316 2.519165 4.282496 2.525301 0.000000 3.019672 6.580625 8.176295 3.472910 5.956565 5.250524 1.541819 4.282649 2.519193 5.113189 5.705315 0.000000 3.018353 8.165836 6.587111 5.956453 3.472950 5.248836 1.541788 4.282026 2.519512 5.699996 5.112869 2.525344 0.000000 2.423131 6.242326 6.239105 7.329032 7.330200 2.544277 4.285595 1.408870 2.765512 3.603640 3.602031 5.032326 5.033014 0.000000 2.423127 7.329870 7.329156 6.238838 6.242749 4.285547 2.544314 2.765493 1.408878 5.032894 5.032271 3.601937 3.603851 2.414753 0.000000 3.691737 2.608871 7.338853 6.292719 9.304289 2.546346 5.732507 3.066686 4.686848 1.536516 3.895366 5.453564 6.521970 3.694111 5.155700 0.000000 3.694141 7.338665 2.608864 9.313295 6.293537 2.546260 5.735946 3.066590 4.688498 3.895239 1.536528 6.528581 5.458190 3.691150 5.155130 5.073646 0.000000 3.694500 6.294072 9.313539 2.608867 7.338709 5.736368 2.546307 4.688792 3.066655 5.458745 6.528777 1.536532 3.895287 5.155241 3.690970 5.360399 7.383474 0.000000 3.691542 9.304121 6.292085 7.338780 2.608869 5.732192 2.546367 4.686722 3.066754 6.521768 5.453013 3.895416 1.536519 5.155779 3.694437 7.377475 5.359555 5.073707 0.000000 2.802440 7.116469 7.113285 7.113026 7.116931 3.815659 3.815699 2.413914 2.413927 4.747072 4.745587 4.745531 4.747265 1.396394 1.396390 4.722376 4.719783 4.719676 4.722645 0.000000 4.798571 1.155252 8.371044 6.056661 10.261108 3.830187 6.564509 4.413369 5.745792 2.465919 4.979889 5.965267 7.366897 5.105969 6.325271 1.453628 6.302358 5.752122 8.403401 6.033681 0.000000 4.801199 8.370918 1.155254 10.273686 6.056516 3.830157 6.568761 4.413235 5.747640 4.979848 2.465973 7.375709 5.970847 5.102781 6.324461 6.302441 1.453622 8.411338 5.750296 6.030612 7.412265 0.000000 4.801506 6.057139 10.273974 1.155254 8.370966 6.569169 3.830202 5.747874 4.413250 5.971409 7.375900 2.465973 4.979891 6.324486 5.102552 5.751167 8.411349 1.453623 6.302506 6.030420 5.777256 9.402947 0.000000 4.798384 10.260898 6.055914 8.370913 1.155253 6.564170 3.830203 5.745683 4.413454 7.366663 5.964684 4.979931 2.465915 6.325395 5.106322 8.403356 5.751238 6.302402 1.453627 6.034008 9.392028 5.776284 7.412313 0.000000 3.383016 5.157201 5.156841 8.207541 8.205143 1.120946 5.835657 2.159230 4.503351 2.172577 2.172617 6.226906 6.226362 2.600652 4.779586 2.721532 2.721100 6.566197 6.564070 3.993383 4.052451 4.052106 7.410110 7.407710 0.000000 3.383025 8.205272 8.207256 5.156904 5.157130 5.835627 1.120930 4.503355 2.159233 6.226455 6.226649 2.172622 2.172557 4.779607 2.600674 6.564415 6.565688 2.721112 2.721550 3.993400 7.408104 7.409597 4.052165 4.052450 6.659522 0.000000 2.695995 3.587399 6.129222 5.770944 7.604626 2.186319 4.600792 2.740693 3.913490 1.111758 2.821322 4.273521 4.994490 4.008937 4.909906 2.182388 4.274761 4.758888 6.005095 4.938834 2.754526 5.227440 5.183880 6.817112 3.099629 5.636959 0.000000 3.992352 3.476983 5.828172 7.355854 8.707050 2.181774 6.206354 3.474909 5.305738 1.109200 2.681110 6.024403 6.496774 4.535582 6.092969 2.178531 4.088308 6.444960 7.307905 5.760209 2.674911 4.963985 6.842432 8.010125 2.561067 7.225993 1.770136 0.000000 3.992784 5.827987 3.476987 8.718523 7.345986 2.181838 6.206993 3.474696 5.305813 2.680832 1.109148 6.501595 6.022504 4.534562 6.092381 4.088515 2.178565 7.315340 6.437693 5.759156 4.963976 2.674901 8.020207 6.833368 2.561523 7.225748 3.067880 2.359060 0.000000 2.696938 6.129236 3.587960 7.618234 5.759611 2.186361 4.602098 2.740150 3.913634 2.821711 1.111755 5.001580 4.271732 4.007029 4.908748 4.274919 2.182463 6.014165 4.749906 4.936859 5.227636 2.754761 6.829237 5.173072 3.099656 5.636770 2.663031 3.069002 1.769964 0.000000 2.697173 5.759739 7.618537 3.587585 6.129427 4.602346 2.186383 3.913798 2.740163 4.272060 5.001670 1.111754 2.821792 4.908788 4.006922 4.750393 6.014100 2.182468 4.274983 4.936785 5.173561 6.829199 2.754701 5.227714 5.637060 3.099653 3.328795 5.094863 5.680822 4.267898 0.000000 3.992952 7.346310 8.718557 3.476864 5.827971 6.207171 2.181847 5.305944 3.474722 6.022828 6.501541 1.109153 2.680830 6.092436 4.534499 6.438273 7.315058 2.178548 4.088540 5.759120 6.834023 8.019912 2.674934 4.963981 7.225972 2.561521 5.094106 6.855540 7.251931 5.680680 1.769989 0.000000 3.992385 8.707174 7.355647 5.828054 3.476941 6.206349 2.181781 5.305801 3.474987 6.496900 6.024166 2.681168 1.109202 6.093085 4.535725 7.308242 6.444453 4.088325 2.178523 5.760352 8.010525 6.841898 4.964038 2.674898 7.225982 2.561003 5.674459 7.248006 6.855310 5.094620 3.069140 2.359077 0.000000 2.695998 7.604516 5.770869 6.128960 3.587551 4.600741 2.186343 3.913571 2.740827 4.994480 4.273265 2.821357 1.111760 4.910102 4.009190 6.005251 4.758462 4.274832 2.182380 4.939096 6.817268 5.183453 5.227464 2.754510 5.636912 3.099619 4.257787 5.674305 5.093821 3.328514 2.663114 3.067848 1.770161 0.000000 3.403037 6.375530 6.370274 8.183443 8.184782 2.763750 5.372069 2.175887 3.852189 3.861950 3.859671 6.077227 6.077957 1.086857 3.403785 3.799828 3.795066 6.124738 6.125324 2.160916 5.231208 5.226127 7.226535 7.227563 2.351213 5.849990 4.515935 4.644977 4.643572 4.513552 5.892185 7.148632 7.149347 5.893574 0.000000 3.403031 8.184446 8.183550 6.369918 6.376019 5.372025 2.763763 3.852174 2.175884 6.077847 6.077165 3.859480 3.862192 3.403792 1.086861 6.125267 6.124610 3.794688 3.800293 2.160921 7.227457 7.226492 5.225729 5.231700 5.849975 2.351220 5.893382 7.149235 7.148571 5.892134 4.513365 4.643422 4.645119 4.516200 4.308729 0.000000 4.326807 3.157602 7.438449 7.283929 9.918568 2.754687 6.501352 3.393545 5.294441 2.193718 4.143160 6.387977 7.290573 3.695502 5.537302 1.115413 5.104949 6.245114 7.986963 4.829986 2.105777 6.378880 6.717000 9.018873 2.453488 7.275229 3.112447 2.588682 4.271277 4.765982 5.752908 7.413387 8.154656 6.791267 3.475519 6.513219 0.000000 3.238962 3.164931 7.725004 5.617253 9.009419 2.829549 5.033976 2.749985 3.977220 2.188789 4.279336 4.772508 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2.518629 7.619229 6.101314 5.061211 6.308532 6.408324 1.472633 8.621080 5.649729 5.975397 7.544142 0.000000 4.897083 5.985812 10.648559 1.193161 8.531451 6.670668 3.897710 5.805009 4.454712 6.101358 7.619226 2.518619 5.049404 6.308468 5.061126 5.649777 8.621055 1.472634 6.408318 5.975297 5.680302 9.703298 0.000000 4.746209 9.867060 5.928530 8.536635 1.193165 6.415286 3.892116 5.723227 4.473911 7.059923 5.760462 5.046701 2.516112 6.412352 5.284240 8.150086 5.719835 6.404631 1.472781 6.215307 9.044184 5.680212 7.544143 0.000000 3.368723 5.268870 5.272307 8.231928 8.142276 1.110337 5.824602 2.149691 4.511314 2.177621 2.176877 6.226592 6.191815 2.631160 4.808506 2.772429 2.767098 6.582565 6.505852 4.037910 4.128184 4.128530 7.418504 7.333611 0.000000 3.368725 8.142316 8.231993 5.272511 5.268759 5.824606 1.110338 4.511320 2.149698 6.191852 6.226577 2.176878 2.177622 4.808516 2.631177 6.505889 6.582514 2.767089 2.772424 4.037926 7.333674 7.418486 4.128532 4.128185 6.652506 0.000000 2.661926 3.661460 6.183230 6.082551 7.148540 2.178046 4.521768 2.767126 3.908814 1.104515 2.804367 4.303419 4.721276 4.091893 4.961320 2.186328 4.276624 4.963983 5.674965 5.033064 2.795280 5.252150 5.449961 6.396324 3.085875 5.588358 0.000000 3.984247 3.567996 5.948676 7.578697 8.329809 2.181776 6.165147 3.496017 5.317963 1.105598 2.696574 6.058221 6.315157 4.601551 6.142563 2.181823 4.125625 6.594400 7.057498 5.839539 2.728812 5.045764 7.029482 7.673130 2.539974 7.202094 1.784660 0.000000 4.039638 5.935765 3.580563 9.060305 7.064098 2.184527 6.247566 3.488515 5.344673 2.694032 1.105711 6.671611 5.987708 4.524021 6.109017 4.127291 2.181396 7.522623 6.235282 5.761940 5.039479 2.736176 8.301198 6.571883 2.542634 7.227534 3.065561 2.380865 0.000000 2.755314 6.181137 3.662156 8.011456 5.451639 2.182211 4.648144 2.756733 3.950442 2.807497 1.105283 5.211339 4.231299 3.993102 4.914892 4.277698 2.189389 6.252631 4.495943 4.931292 5.252825 2.795061 7.155667 4.868160 3.086715 5.626885 2.621325 3.073643 1.782679 0.000000 2.755320 5.451734 8.011213 3.662533 6.180882 4.648150 2.182210 3.950430 2.756718 4.231339 5.211339 1.105283 2.807501 4.914850 3.993054 4.495970 6.252606 2.189392 4.277704 4.931235 4.868216 7.155678 2.795036 5.252837 5.626891 3.086715 3.343964 5.119062 5.902716 4.553795 0.000000 4.039642 7.064178 9.060120 3.581127 5.935461 6.247568 2.184530 5.344669 3.488514 5.987744 6.671595 1.105711 2.694036 6.108998 4.524002 6.235318 7.522576 2.181396 4.127292 5.761916 6.571951 8.301184 2.736178 5.039487 7.227538 2.542643 5.090086 6.872927 7.436376 5.902697 1.782678 0.000000 3.984216 8.329948 7.578559 5.949230 3.567686 6.165109 2.181778 5.317937 3.496017 6.315150 6.058162 2.696573 1.105598 6.142562 4.601582 7.057494 6.594305 4.125622 2.181821 5.839564 7.673151 7.029425 5.045763 2.728819 7.202054 2.539984 5.431082 7.091110 6.872880 5.119006 3.073642 2.380867 0.000000 2.661871 7.148710 6.082338 6.183688 3.661237 4.521712 2.178042 3.908765 2.767107 4.721253 4.303352 2.804372 1.104514 4.961295 4.091899 5.674937 4.963884 4.276626 2.186329 5.033062 6.396320 5.449910 5.252141 2.795289 5.588298 3.085873 3.883209 5.431070 5.090037 3.343905 2.621333 3.065570 1.784662 0.000000 3.416769 6.661512 6.324451 8.169755 8.311579 2.800372 5.408900 2.183788 3.882110 3.982121 3.832823 6.094279 6.142096 1.094915 3.436059 4.018191 3.711718 6.119154 6.207563 2.186215 5.474768 5.147136 7.199062 7.321638 2.393194 5.890886 4.615615 4.722921 4.608778 4.483153 5.896856 7.167615 7.206210 5.949083 0.000000 3.416769 8.311441 8.170074 6.324204 6.661662 5.408900 2.800375 3.882111 2.183786 6.142094 6.094303 3.832773 3.982166 3.436061 1.094915 6.207524 6.119178 3.711614 4.018289 2.186217 7.321607 7.199132 5.147024 5.474870 5.890876 2.393213 5.949109 7.206211 7.167635 5.896901 4.483095 4.608751 4.722969 4.615636 4.355909 0.000000 4.277217 3.192541 7.613753 7.066565 9.746926 2.797571 6.405926 3.433524 5.284523 2.197351 4.198133 6.216993 7.120259 3.864216 5.621649 1.107959 5.213671 6.144805 7.879577 4.999121 2.102605 6.517152 6.532799 8.861020 2.527631 7.239974 3.104328 2.562531 4.311434 4.781532 5.505030 7.215171 7.962753 6.539217 3.723468 6.610936 0.000000 3.152847 3.201442 7.842343 5.401061 8.792252 2.856420 4.891910 2.787358 3.940263 2.197526 4.309304 4.540380 5.787811 3.366280 4.401795 1.106754 5.398011 4.372049 6.721781 4.150557 2.106393 6.729609 4.782940 7.822474 3.148955 5.692530 2.520259 3.101157 4.744506 4.533034 3.906787 5.546918 6.548805 5.345752 3.711505 5.309033 1.778931 0.000000 4.404795 7.601606 3.190650 10.122255 7.355752 2.803785 6.597266 3.431286 5.364265 4.195290 2.195816 7.449892 6.518734 3.679163 5.566857 5.215523 1.108097 8.113479 6.268008 4.823808 6.510844 2.101866 9.180574 6.756745 2.524953 7.319591 4.778837 4.301366 2.555520 3.106004 6.989190 8.336609 7.571708 5.952201 3.413671 6.546146 5.038809 5.523616 0.000000 3.326357 7.837328 3.200810 9.249387 5.787072 2.855017 5.151515 2.765104 4.039985 4.308200 2.199193 6.219898 4.969895 3.103304 4.301858 5.392424 1.106838 7.011614 4.546600 3.888805 6.725373 2.106257 8.215783 5.093516 3.132495 5.791059 4.536920 4.743136 3.102339 2.532106 5.932886 7.036772 6.034400 4.556390 3.341681 5.198073 5.508715 5.411241 1.777735 0.000000 3.326408 5.787070 9.249334 3.200596 7.837156 5.151591 2.854994 4.040023 2.765079 4.970022 6.219956 2.199195 4.308188 4.301819 3.103178 4.546735 7.011635 1.106839 5.392401 3.888690 5.093690 8.215826 2.106265 6.725359 5.791137 3.132452 4.556532 6.034535 7.036850 5.932939 2.532129 3.102342 4.743125 4.536920 5.198036 3.341502 5.267886 3.520792 7.467427 6.507008 0.000000 4.404860 7.355732 10.122264 3.190579 7.601421 6.597342 2.803797 5.364330 3.431323 6.518840 7.449942 2.195814 4.195294 5.566893 3.679156 6.268124 8.113502 1.108097 5.215527 4.823810 6.756888 9.180617 2.101868 6.510849 7.319676 2.524962 5.952314 7.571818 8.336672 6.989231 3.106006 2.555502 4.301359 4.778843 6.546183 3.413620 7.025091 5.275056 8.689072 7.467433 1.777734 0.000000 4.277208 9.747040 7.066764 7.614076 3.192578 6.405919 2.797574 5.284534 3.433549 7.120278 6.216966 4.198130 2.197350 5.621709 3.864314 7.879596 6.144735 5.213661 1.107959 4.999224 8.861057 6.532765 6.517147 2.102601 7.239960 2.527628 6.539258 7.962771 7.215149 5.505017 4.781534 4.311428 2.562526 3.104329 6.611000 3.723597 8.542593 7.293634 7.024990 5.267779 5.508683 5.038808 0.000000 3.152826 8.792394 5.401261 7.842616 3.201563 4.891894 2.856420 3.940260 2.787370 5.787823 4.540355 4.309308 2.197527 4.401841 3.366355 6.721785 4.371974 5.398008 1.106754 4.150640 7.822495 4.782913 6.729601 2.106390 5.692499 3.148942 5.345793 6.548819 5.546900 3.906789 4.533046 4.744509 3.101156 2.520262 5.309082 3.711597 7.293616 6.301075 5.274947 3.520670 5.411219 5.523628 1.778933 0.000000 3.917474 8.132423 7.763373 7.762928 8.132665 4.755561 4.755566 3.438285 3.438285 5.785977 5.651088 5.651040 5.786015 2.182064 2.182065 5.678052 5.399555 5.399466 5.678151 1.094950 7.011785 6.674051 6.673923 7.011890 4.745198 4.745219 6.057998 6.742411 6.636128 5.924155 5.924086 6.636097 6.742449 6.058006 2.528687 2.528692 5.646103 4.933891 5.390610 4.581107 4.580955 5.390590 5.646235 4.933997 0.000000 0.2126123 0.1713248 0.1186405 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15108 LenP2D= 47011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.30D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1008.56750043258 -1008.58222502652 -0.014724593943 -1008.78978244319 -0.207557416664 -1008.85210862595 -0.062326182766 -1008.92009792955 -0.067989303600 -1008.92176133924 -0.001663409691 -1008.92186369154 -0.000102352295 -1008.92187524859 -0.000011557056 -1008.92187967681 -0.000004428220 -1008.92192778132 -0.000048104502 -1008.92193130861 -0.000003527294 -1008.92193115155 0.000000157062 -1008.92193133866 -0.000000187108 -1008.92193134528 -0.000000006626 -1008.92193134582 -0.000000000539 -1008.92193134588 -0.000000000059 -1008.92193134591 -0.000000000030 -1008.92193135 17 1.004530335964e+03 -6.091468562784e+03 2.203347593016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26940266e-04 -7.68554655e-04 -3.93583971e+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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000003031 0.000006087 0.004905995 0.066838627 -0.019758044 0.050199248 -0.069655785 -0.005576003 0.049944026 0.069643511 0.005588376 0.049959174 -0.066839404 0.019787833 0.050184211 -0.000328193 -0.003004832 0.001629453 0.000329500 0.002991597 0.001629389 -0.000646305 -0.006661225 -0.001356926 0.000636427 0.006665212 -0.001353496 -0.003303804 0.000573770 0.009536084 0.003309536 -0.000021637 0.009609549 -0.003316137 0.000029410 0.009606245 0.003310792 -0.000576101 0.009529566 -0.000356228 -0.003754949 0.000595825 0.000358324 0.003765751 0.000598516 -0.001674177 0.002939813 -0.012203149 0.002253682 0.002510180 -0.012289971 -0.002246973 -0.002504501 -0.012303504 0.001677461 -0.002962242 -0.012198134 0.000002178 -0.000005726 -0.014735423 -0.054695701 0.016750804 -0.046899564 0.057134336 0.005111911 -0.046697647 -0.057132016 -0.005129975 -0.046699758 0.054696136 -0.016764655 -0.046889915 0.000633041 0.005547228 0.003453661 -0.000629501 -0.005539387 0.003449084 -0.000989399 -0.001494757 -0.004023400 0.000256590 -0.000205081 -0.002851328 -0.000265472 -0.000155820 -0.002871453 0.000579487 -0.001707558 -0.003971426 -0.000580105 0.001706716 -0.003969741 0.000264796 0.000149454 -0.002869540 -0.000255492 0.000200947 -0.002850628 0.000991052 0.001495665 -0.004023912 -0.000569778 -0.005098785 -0.001319818 0.000570116 0.005095541 -0.001321859 0.000963188 0.002194139 0.004077577 0.000108687 -0.004195946 0.003790093 -0.000472070 0.002366978 0.004149701 -0.000899853 -0.003952595 0.003811897 0.000898905 0.003953002 0.003810886 0.000469844 -0.002366509 0.004148578 -0.000966113 -0.002190965 0.004079688 -0.000107094 0.004196772 0.003786754 0.000000355 0.000000108 -0.002784611 0.069655785 0.019872965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.93810870794 -1008.93836564192 -0.000256933985 -1008.93836437254 0.000001269382 -1008.93836724823 -0.000002875693 -1008.93891844394 -0.000551195709 -1008.93891353215 0.000004911795 -1008.93892113366 -0.000007601509 -1008.93892398526 -0.000002851600 -1008.93892419969 -0.000000214434 -1008.93892420185 -0.000000002162 -1008.93892420208 -0.000000000224 -1008.93892420214 -0.000000000059 -1008.93892420217 -0.000000000038 -1008.93892420 13 1.003553140571e+03 -6.061891072826e+03 2.189178420430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.035488 -14.022904 -14.022903 -14.021331 -14.021330 -9.984722 -9.984720 -9.964037 -9.963548 -9.963547 -9.961745 -9.961745 -9.958382 -9.958381 -9.956829 -9.956828 -9.954131 -9.954126 -9.950279 -9.950271 -9.937727 -9.937726 -9.935220 -9.935218 -0.909330 -0.845839 -0.845755 -0.844266 -0.844202 -0.799425 -0.780807 -0.769431 -0.747103 -0.746867 -0.734412 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0.255226 0.256198 0.264895 0.267635 0.274621 0.285802 0.290518 0.296048 0.297604 0.299528 0.303408 0.303945 0.312889 0.318778 0.322385 0.325678 0.327678 0.328311 0.331696 0.346918 0.348588 0.360197 0.367494 0.373831 0.382878 0.387123 0.392508 0.396321 0.407513 0.415768 0.418361 0.421862 0.422352 0.429325 0.434540 0.438274 0.439825 0.443695 0.452018 0.461263 0.463398 0.472854 0.478236 0.480351 0.496871 0.521277 0.524027 0.527700 0.531458 0.550884 0.560139 0.563068 0.568946 0.572827 0.593724 0.604693 0.609221 0.613407 0.625754 0.631619 0.636809 0.654042 0.659034 0.660165 0.695897 0.710013 0.710895 0.731618 0.739188 0.752283 0.773733 0.792455 0.799895 0.815714 0.837657 0.840595 0.855153 0.880776 0.885546 0.887687 0.906843 0.917889 0.931778 0.933682 0.947660 0.952494 0.963627 0.986432 0.988833 1.008928 1.027805 1.041387 1.044194 1.048200 1.075722 1.108220 1.119202 1.137985 1.140828 1.150493 1.158370 1.167079 1.191825 1.203869 1.221211 1.230015 1.268545 1.282241 1.286462 1.293119 1.293861 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1.919165 1.476169 1.477951 1.383375 1.410585 1.386875 1.414381 1.432699 1.472918 1.546312 1.332564 1.871978 1.602105 1.510773 1.767831 1.793349 1.679191 1.709429 1.720857 1.772990 1.730244 1.787842 1.192356 1.741062 1.269468 1.221402 1.357972 1.097396 1.117703 1.075347 1.169078 1.007016 1.587079 1.160572 1.404422 1.220914 1.236148 1.096827 1.164012 1.243948 1.281250 1.319375 1.461853 1.335985 1.478015 1.074830 1.324118 1.219028 1.510811 1.699797 1.426324 1.576215 1.562036 1.579442 1.403852 1.198438 1.338913 1.496609 1.395785 1.556910 1.339746 1.566499 1.703655 1.741112 1.600092 1.378275 1.421590 1.462208 1.562627 1.593079 1.554054 1.768262 1.617994 1.462316 1.424960 1.929748 1.826592 1.917973 1.408511 1.901302 1.603501 1.649721 1.570158 1.638196 1.570718 1.727359 1.599054 1.927989 1.623727 1.751653 1.995701 1.616772 1.549572 1.894059 1.831041 1.874393 1.611976 2.173237 2.090460 1.623234 1.709802 1.911822 1.949827 1.617171 1.792194 1.990510 1.760218 1.573400 1.622983 1.790655 1.894805 2.032861 1.921003 2.004442 1.990318 2.247843 2.223410 2.612270 2.313637 1.980634 2.143604 2.051358 2.205139 2.048694 1.887197 1.709451 1.886552 1.974286 2.128541 2.122318 2.286185 2.421153 2.344826 1.932929 2.067389 2.197213 2.986831 3.621347 3.527842 3.627092 3.051211 3.964073 2.981441 3.008454 2.866556 3.169081 2.938297 3.137431 3.039969 3.169098 3.275421 3.593799 3.054198 3.002701 3.097541 3.086871 2.730486 2.586007 3.011480 3.122753 2.540648 2.692351 2.529495 2.811729 2.893489 2.783137 2.806174 2.707642 2.764436 2.776977 2.794317 2.725006 3.126028 3.231577 3.408774 3.450640 3.741537 3.423930 3.365292 3.100257 3.119873 2.888017 3.293510 3.082777 3.987527 57.410648 57.418858 57.413877 57.411102 57.416751 57.416834 57.409395 57.413688 57.408368 57.407664 57.408170 57.396015 57.388094 57.378803 57.378249 57.387096 57.375481 57.383367 57.387777 80.061430 80.061010 80.061091 80.060697 80.068429 1.003553140571D+03 PT9596.100S 2018-04-10T14:24:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.012928 0.022104 0.022102 0.022105 0.022102 -0.143356 -0.143342 0.162895 0.162876 -0.463340 -0.463284 -0.463276 -0.463327 -0.390199 -0.390192 -0.432734 -0.432721 -0.432705 -0.432743 -0.172940 -0.173200 -0.173187 -0.173196 -0.173189 0.205403 0.205397 0.251919 0.238755 0.238838 0.251878 0.251876 0.238833 0.238747 0.251915 0.257696 0.257690 0.239176 0.255645 0.239176 0.255625 0.255633 0.239166 0.239189 0.255632 0.247487 0.00000 -9.98472 -9.98472 -9.96404 -9.96355 -9.96355 -9.96175 -9.96174 -9.95838 -9.95838 -9.95683 -9.95683 -9.95413 -9.95413 -9.95028 -9.95027 -9.93773 -9.93773 -9.93522 -9.93522 -0.90933 -0.84584 -0.84575 -0.84427 -0.84420 -0.79943 -0.78081 -0.76943 -0.74710 -0.74687 -0.73441 -0.69628 -0.68296 -0.61922 -0.61093 -0.60945 -0.60916 -0.55614 -0.55494 -0.49643 -0.48873 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15968 0.83027 0.87732 0.76634 0.84341 0.93088 1.16799 0.28261 -0.15311 0.33225 1.16045 0.82961 0.95476 0.75164 0.94961 0.83058 0.92539 0.18746 0.21935 0.19839 1.16045 0.82961 0.95493 0.75185 1.00501 0.82352 0.87664 0.17210 0.22059 0.21075 1.16045 0.82961 0.95493 0.75185 1.00506 0.82352 0.87659 0.17208 0.22059 0.21077 1.16045 0.82961 0.95476 0.75164 0.94959 0.83061 0.92539 0.18747 0.21934 0.19839 1.17431 0.81395 0.72068 0.63857 0.86577 0.87972 0.88278 0.02327 0.07016 0.08754 1.17431 0.81395 0.72068 0.63857 0.86577 0.87970 0.88280 0.02326 0.07012 0.08757 1.17444 0.81393 0.76665 0.40314 0.74785 0.88385 0.91736 0.23334 -0.12003 0.01422 1.17444 0.81393 0.76665 0.40314 0.74785 0.88387 0.91733 0.23334 -0.12005 0.01424 1.17430 0.81417 0.72410 0.66248 0.82374 0.94871 0.88191 0.04713 0.23844 0.13006 1.17431 0.81417 0.72468 0.66130 0.82432 0.94969 0.87758 0.05055 0.24778 0.11912 1.17431 0.81417 0.72468 0.66130 0.82433 0.94968 0.87758 0.05052 0.24779 0.11912 1.17430 0.81417 0.72410 0.66248 0.82373 0.94871 0.88192 0.04714 0.23843 0.13006 1.17437 0.81405 0.75241 0.54125 0.76716 0.93681 0.91725 0.24348 0.15896 0.07613 1.17437 0.81405 0.75241 0.54126 0.76716 0.93680 0.91726 0.24348 0.15891 0.07618 1.17423 0.81422 0.72656 0.64653 0.85455 0.94953 0.88831 0.05925 0.18875 0.12818 1.17423 0.81422 0.72630 0.64737 0.83722 0.95316 0.90243 0.05051 0.19206 0.13063 1.17423 0.81422 0.72630 0.64738 0.83725 0.95317 0.90241 0.05051 0.19208 0.13064 1.17423 0.81422 0.72657 0.64652 0.85453 0.94952 0.88833 0.05924 0.18874 0.12818 1.17445 0.81411 0.75993 0.52070 0.72406 0.91704 0.95308 0.22630 -0.06395 0.14576 1.17466 0.81376 0.78698 0.33105 0.86977 0.78174 0.84999 0.16039 0.22042 0.16831 1.17466 0.81375 0.78656 0.33160 0.90664 0.77720 0.81815 0.13829 0.22359 0.18881 1.17466 0.81375 0.78656 0.33159 0.90669 0.77720 0.81810 0.13822 0.22359 0.18888 1.17466 0.81376 0.78698 0.33106 0.86975 0.78176 0.84999 0.16043 0.22041 0.16828 0.51555 0.27609 0.51555 0.27609 0.50928 0.24019 0.51263 0.25332 0.51245 0.25062 0.50960 0.24259 0.50960 0.24259 0.51245 0.25062 0.51263 0.25332 0.50928 0.24019 0.51388 0.23485 0.51388 0.23485 0.50504 0.25291 0.50544 0.23538 0.50488 0.25363 0.50543 0.23593 0.50543 0.23592 0.50488 0.25363 0.50504 0.25292 0.50544 0.23538 0.51375 0.23940 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 N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.037635 -0.007245 -0.005459 -0.005460 -0.007247 -0.156746 -0.156742 0.165253 0.165248 -0.445036 -0.443495 -0.443490 -0.445042 -0.381883 -0.381883 -0.430096 -0.428145 -0.428176 -0.430080 -0.171487 -0.157066 -0.159248 -0.159231 -0.157073 0.208355 0.208354 0.250530 0.234049 0.236934 0.247814 0.247814 0.236932 0.234048 0.250531 0.251264 0.251264 0.242048 0.259184 0.241486 0.258639 0.258655 0.241488 0.242047 0.259175 0.246851 0.00000 -5.99307363e-06 -6.57473808e-04 -3.98854360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0017 -10.1379 10.1379 -237.7326 -140.1168 -142.8408 5.1443 -0.0014 -0.0069 -64.1692 33.4466 30.7226 5.1443 -0.0014 -0.0069 -0.0745 -0.3650 -57.1391 0.0234 -0.2156 -193.6763 -0.0186 -0.0840 -85.6340 33.2411 -9495.7798 -5059.8814 -1484.5099 -407.1488 -0.0128 60.2886 0.1140 -0.1371 0.3923 -2765.2739 -1660.0393 -1197.9080 0.1068 0.0727 102.4321 0 -1008.9389242 8.981E-9 2.047E-5 -47.7082387,24.8667408,22.841498,3.8246653,-0.0010325,-0.0051659 C01 [X(C19H21N5)] -0.000006 -0.0006575 -3.9885436 @ -0.000000812 0.000000143 0.000016659 0.000006828 -0.000035193 0.000035675 -0.000050094 0.000025966 -0.000001920 0.000034843 -0.000017778 0.000019992 -0.000018596 0.000031971 0.000025638 -0.000008704 -0.000012268 0.000018034 0.000004672 0.000012642 0.000019094 -0.000073788 0.000013718 -0.000020894 0.000076325 -0.000014026 -0.000020495 0.000001693 -0.000008840 -0.000002607 0.000033506 0.000009374 0.000031366 -0.000037692 -0.000009878 0.000025839 -0.000003381 0.000009176 0.000000348 0.000009718 0.000002206 0.000002535 -0.000009981 -0.000002105 0.000002309 -0.000028707 -0.000012321 0.000000611 -0.000023879 0.000034873 -0.000044762 0.000009928 -0.000025154 -0.000019501 0.000017252 0.000008456 -0.000011544 0.000000060 0.000000017 -0.000008756 0.000028296 0.000063781 -0.000044881 0.000041505 -0.000052447 0.000024709 -0.000011463 0.000034908 -0.000023096 -0.000004842 -0.000056786 -0.000022372 0.000009565 0.000003398 -0.000000629 -0.000009407 -0.000003409 -0.000000631 0.000003846 -0.000000819 -0.000012717 -0.000004344 -0.000002601 -0.000002216 0.000003067 0.000004864 -0.000012725 -0.000009352 -0.000005125 -0.000010232 0.000009312 0.000004991 -0.000010291 -0.000003411 -0.000004745 -0.000013034 0.000004349 0.000002542 -0.000002034 -0.000003863 0.000000745 -0.000012693 0.000007561 -0.000005642 -0.000003393 -0.000007886 0.000005693 -0.000003354 -0.000005084 -0.000004278 -0.000000813 0.000014040 -0.000014100 0.000021434 -0.000005341 -0.000000620 0.000011608 0.000004284 -0.000009206 0.000009294 0.000000483 0.000008251 0.000012551 0.000006005 0.000001641 0.000013134 0.000005309 0.000003597 -0.000001829 -0.000011806 0.000014379 0.000019312 -0.000000015 0.000000008 -0.000002723 298.2367999999998 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291967 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 298.2367999999998 0 1 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32378.inp" -scrdir="/scratch/" chk=000291967-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291967 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000074 0.082244 0.025790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.2205720334 282 660 282 85 85 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 45 45 45 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 0 298.2367999999998 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.770613 0.000000 5.924156 9.464895 0.000000 5.924262 6.000536 11.580014 0.000000 5.770510 10.642346 6.000737 9.465133 0.000000 2.463257 5.015540 5.023180 7.505028 7.225616 0.000000 2.463255 7.225684 7.505007 5.023433 5.015393 4.916961 0.000000 1.368583 5.621323 5.601117 6.783857 6.700607 1.529033 3.737089 0.000000 1.368585 6.700630 6.783906 5.601160 5.621281 3.737091 1.529034 2.365063 0.000000 2.990199 3.555398 6.059585 6.743266 7.833587 1.553158 5.185194 2.551096 4.284019 0.000000 3.071192 6.052997 3.560354 8.473515 6.377260 1.556545 5.293091 2.539964 4.321574 2.537823 0.000000 3.071205 6.377322 8.473367 3.560703 6.052755 5.293105 1.556545 4.321575 2.539958 5.101138 5.864518 0.000000 2.990168 7.833724 6.743182 6.060016 3.555198 5.185162 1.553158 4.283995 2.551093 5.501054 5.101090 2.537824 0.000000 2.433287 6.459976 6.229950 7.333980 7.451390 2.578452 4.315149 1.418227 2.787616 3.700534 3.594809 5.047767 5.090618 0.000000 2.433289 7.451286 7.334230 6.229751 6.460085 4.315150 2.578456 2.787617 1.418228 5.090617 5.047790 3.594773 3.700565 2.435238 0.000000 3.626049 2.665883 7.478897 6.176858 9.028675 2.581972 5.609983 3.103894 4.661092 1.553862 3.936339 5.283897 6.286566 3.851125 5.228340 0.000000 3.768017 7.471406 2.665752 9.577732 6.294380 2.585660 5.820316 3.089392 4.739263 3.935566 1.553938 6.710263 5.569827 3.645207 5.150860 5.152902 0.000000 3.768055 6.294367 9.577642 2.665757 7.471194 5.820363 2.585656 4.739289 3.089389 5.569912 6.710293 1.553938 3.935564 5.150837 3.645139 5.313734 7.535415 0.000000 3.626023 9.028818 6.176958 7.479265 2.665878 5.609956 2.581972 4.661082 3.103906 6.286568 5.283853 3.936340 1.553862 5.228376 3.851198 7.188751 5.313645 5.152896 0.000000 2.822524 7.339478 7.081179 7.080854 7.339644 3.860012 3.860014 2.439376 2.439375 4.850674 4.749180 4.749141 4.850699 1.412432 1.412432 4.879904 4.678040 4.677975 4.879978 0.000000 4.746247 1.193166 8.536155 5.928496 9.866873 3.892112 6.415337 4.473903 5.723254 2.516106 5.046693 5.760536 7.059944 5.284169 6.412325 1.472781 6.404630 5.719960 8.150104 6.215233 0.000000 4.897075 8.531720 1.193161 10.648764 5.985894 3.897718 6.670658 4.454735 5.805020 5.049410 2.518628 7.619229 6.101314 5.061211 6.308532 6.408324 1.472633 8.621080 5.649729 5.975396 7.544141 0.000000 4.897082 5.985812 10.648558 1.193161 8.531451 6.670668 3.897710 5.805008 4.454712 6.101357 7.619226 2.518618 5.049403 6.308467 5.061125 5.649776 8.621054 1.472634 6.408317 5.975297 5.680301 9.703297 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5.317963 1.105598 2.696574 6.058221 6.315156 4.601551 6.142563 2.181823 4.125624 6.594400 7.057497 5.839539 2.728812 5.045763 7.029482 7.673130 2.539973 7.202093 1.784661 0.000000 4.039638 5.935766 3.580563 9.060305 7.064098 2.184527 6.247566 3.488516 5.344674 2.694033 1.105711 6.671611 5.987708 4.524021 6.109017 4.127292 2.181396 7.522623 6.235281 5.761941 5.039479 2.736176 8.301197 6.571883 2.542634 7.227533 3.065562 2.380865 0.000000 2.755315 6.181137 3.662156 8.011456 5.451639 2.182211 4.648145 2.756734 3.950442 2.807497 1.105283 5.211339 4.231299 3.993103 4.914893 4.277698 2.189389 6.252631 4.495944 4.931292 5.252825 2.795060 7.155667 4.868160 3.086715 5.626885 2.621326 3.073643 1.782678 0.000000 2.755320 5.451734 8.011214 3.662533 6.180882 4.648150 2.182210 3.950430 2.756719 4.231339 5.211340 1.105283 2.807501 4.914850 3.993054 4.495970 6.252606 2.189392 4.277704 4.931235 4.868216 7.155678 2.795035 5.252838 5.626891 3.086716 3.343964 5.119062 5.902716 4.553796 0.000000 4.039643 7.064178 9.060121 3.581126 5.935461 6.247568 2.184531 5.344670 3.488515 5.987744 6.671596 1.105712 2.694037 6.108999 4.524002 6.235318 7.522577 2.181396 4.127292 5.761916 6.571951 8.301185 2.736177 5.039488 7.227539 2.542644 5.090086 6.872927 7.436376 5.902698 1.782678 0.000000 3.984217 8.329949 7.578559 5.949230 3.567686 6.165109 2.181778 5.317937 3.496018 6.315150 6.058162 2.696574 1.105599 6.142562 4.601582 7.057494 6.594305 4.125622 2.181821 5.839564 7.673151 7.029425 5.045763 2.728819 7.202054 2.539984 5.431082 7.091110 6.872880 5.119006 3.073643 2.380867 0.000000 2.661871 7.148711 6.082338 6.183688 3.661236 4.521712 2.178042 3.908765 2.767107 4.721253 4.303352 2.804372 1.104513 4.961295 4.091899 5.674938 4.963884 4.276626 2.186329 5.033061 6.396320 5.449910 5.252140 2.795288 5.588298 3.085872 3.883209 5.431070 5.090037 3.343906 2.621333 3.065570 1.784661 0.000000 3.416769 6.661513 6.324451 8.169755 8.311580 2.800373 5.408900 2.183788 3.882110 3.982121 3.832823 6.094279 6.142096 1.094916 3.436060 4.018191 3.711718 6.119154 6.207563 2.186215 5.474768 5.147136 7.199062 7.321638 2.393195 5.890886 4.615615 4.722920 4.608778 4.483154 5.896857 7.167616 7.206211 5.949083 0.000000 3.416769 8.311441 8.170074 6.324204 6.661662 5.408900 2.800376 3.882110 2.183786 6.142093 6.094303 3.832774 3.982167 3.436060 1.094915 6.207523 6.119177 3.711614 4.018289 2.186216 7.321607 7.199131 5.147025 5.474870 5.890876 2.393213 5.949108 7.206211 7.167635 5.896901 4.483096 4.608752 4.722970 4.615636 4.355909 0.000000 4.277216 3.192541 7.613754 7.066565 9.746926 2.797571 6.405926 3.433524 5.284523 2.197351 4.198133 6.216993 7.120259 3.864216 5.621649 1.107959 5.213671 6.144805 7.879577 4.999122 2.102605 6.517152 6.532799 8.861020 2.527631 7.239974 3.104328 2.562532 4.311434 4.781532 5.505030 7.215171 7.962753 6.539217 3.723468 6.610935 0.000000 3.152847 3.201443 7.842343 5.401061 8.792252 2.856420 4.891910 2.787358 3.940263 2.197525 4.309304 4.540380 5.787811 3.366279 4.401795 1.106754 5.398010 4.372049 6.721780 4.150557 2.106393 6.729609 4.782940 7.822474 3.148954 5.692530 2.520258 3.101156 4.744505 4.533034 3.906788 5.546919 6.548806 5.345752 3.711505 5.309032 1.778931 0.000000 4.404796 7.601606 3.190651 10.122254 7.355752 2.803784 6.597266 3.431287 5.364265 4.195290 2.195815 7.449892 6.518734 3.679163 5.566857 5.215523 1.108097 8.113478 6.268008 4.823809 6.510844 2.101866 9.180573 6.756745 2.524953 7.319591 4.778837 4.301365 2.555520 3.106004 6.989190 8.336610 7.571708 5.952201 3.413671 6.546146 5.038808 5.523616 0.000000 3.326357 7.837328 3.200810 9.249386 5.787072 2.855017 5.151514 2.765104 4.039984 4.308200 2.199192 6.219897 4.969894 3.103304 4.301858 5.392424 1.106839 7.011613 4.546600 3.888805 6.725373 2.106257 8.215782 5.093516 3.132495 5.791058 4.536920 4.743135 3.102339 2.532106 5.932885 7.036772 6.034399 4.556389 3.341681 5.198072 5.508715 5.411240 1.777736 0.000000 3.326408 5.787070 9.249334 3.200595 7.837156 5.151591 2.854995 4.040022 2.765080 4.970021 6.219956 2.199195 4.308188 4.301819 3.103179 4.546734 7.011635 1.106839 5.392402 3.888690 5.093689 8.215826 2.106265 6.725360 5.791138 3.132452 4.556531 6.034534 7.036850 5.932939 2.532129 3.102342 4.743126 4.536920 5.198036 3.341503 5.267885 3.520792 7.467427 6.507007 0.000000 4.404860 7.355732 10.122264 3.190579 7.601421 6.597342 2.803797 5.364329 3.431323 6.518839 7.449942 2.195814 4.195294 5.566892 3.679155 6.268123 8.113502 1.108097 5.215527 4.823809 6.756887 9.180617 2.101868 6.510848 7.319676 2.524962 5.952313 7.571818 8.336672 6.989232 3.106006 2.555502 4.301360 4.778843 6.546182 3.413620 7.025090 5.275056 8.689072 7.467432 1.777734 0.000000 4.277208 9.747041 7.066764 7.614076 3.192578 6.405919 2.797574 5.284534 3.433549 7.120278 6.216966 4.198130 2.197350 5.621710 3.864313 7.879596 6.144735 5.213661 1.107959 4.999224 8.861057 6.532765 6.517147 2.102601 7.239960 2.527628 6.539258 7.962771 7.215149 5.505018 4.781535 4.311429 2.562526 3.104328 6.611000 3.723597 8.542593 7.293634 7.024990 5.267779 5.508684 5.038808 0.000000 3.152827 8.792395 5.401261 7.842615 3.201563 4.891893 2.856420 3.940260 2.787370 5.787823 4.540355 4.309308 2.197527 4.401841 3.366355 6.721785 4.371974 5.398008 1.106755 4.150640 7.822495 4.782913 6.729601 2.106390 5.692499 3.148941 5.345792 6.548818 5.546899 3.906789 4.533046 4.744510 3.101157 2.520262 5.309082 3.711597 7.293616 6.301075 5.274947 3.520669 5.411220 5.523628 1.778933 0.000000 3.917474 8.132424 7.763373 7.762928 8.132665 4.755562 4.755566 3.438284 3.438285 5.785977 5.651088 5.651040 5.786015 2.182064 2.182065 5.678051 5.399555 5.399466 5.678151 1.094950 7.011785 6.674050 6.673923 7.011890 4.745199 4.745218 6.057997 6.742411 6.636128 5.924155 5.924087 6.636098 6.742450 6.058006 2.528687 2.528691 5.646102 4.933891 5.390609 4.581107 4.580956 5.390590 5.646235 4.933997 0.000000 C19H21N5 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 0 298.2367999999998 AuxInfo=1/0/N:20,16,17,18,19,10,11,12,13,14,15,21,22,23,24,6,7,8,9,2,3,4,5,1/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21,22,23)/CRV:1.3,10.3,11.3,12.2,13.2,14.2,15.2,18.3,19.3,20.1,21.1,22.1,23.1,24.2/rA:45N2N1N1N1N1CCC3C3CCCCC3C3CCCCC3C2C2C2C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14s15;s2s16;s3s17;s4s18;s5s19;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2126123 0.1713248 0.1186405 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= 17391 NPrTT= 88977 LenC2= 15108 LenP2D= 47011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.30D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1008.60415424752 -1008.57806474972 0.026089497803 -1008.78763411031 -0.209569360596 -1008.87539071586 -0.087756605546 -1008.93689098145 -0.061500265594 -1008.93920033583 -0.002309354383 -1008.93938872634 -0.000188390508 -1008.93940167591 -0.000012949565 -1008.93940726289 -0.000005586983 -1008.93875121613 0.000656046761 -1008.93875607932 -0.000004863191 -1008.93875056456 0.000005514761 -1008.93875709039 -0.000006525826 -1008.93875729901 -0.000000208619 -1008.93875730207 -0.000000003065 -1008.93875730231 -0.000000000236 -1008.93875730233 -0.000000000027 -1008.93875730 17 1.003553707486e+03 -6.061891770710e+03 2.189178733888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.23D+02 8.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.10D+02 3.02D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.27D+00 1.23D-01. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.12D-03 5.65D-03. 78 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.63D-07 3.91D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.60D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.26D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.319 5.659 208.829 -0.006 0.000 204.780 390.662 5.099 351.666 -0.025 -0.002 412.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7950.200S 2018-04-10T14:57:34.000+02:00 -14.03543 -14.02290 -14.02290 -14.02134 -14.02134 -9.98469 -9.98469 -9.96404 -9.96354 -9.96354 -9.96175 -9.96175 -9.95838 -9.95838 -9.95684 -9.95684 -9.95413 -9.95413 -9.95027 -9.95027 -9.93772 -9.93772 -9.93522 -9.93522 -0.90931 -0.84584 -0.84575 -0.84427 -0.84421 -0.79942 -0.78080 -0.76943 -0.74710 -0.74687 -0.73441 -0.69628 -0.68295 -0.61922 -0.61092 -0.60945 -0.60916 -0.55613 -0.55494 -0.49642 -0.48873 -0.48688 -0.47762 -0.47593 -0.47300 -0.47227 -0.46034 -0.45129 -0.44744 -0.43373 -0.42178 -0.41416 -0.40535 -0.40186 -0.40111 -0.38125 -0.37748 -0.37621 -0.37027 -0.35380 -0.34893 -0.34748 -0.34305 -0.33539 -0.33234 -0.32401 -0.30873 -0.30867 -0.30648 -0.30633 -0.30172 -0.30134 -0.29843 -0.29837 -0.29736 -0.29703 -0.29596 -0.29506 -0.28887 -0.26736 -0.24381 -0.10473 -0.08867 -0.02691 -0.02575 -0.02037 -0.01899 -0.01772 -0.01720 -0.01616 -0.01459 0.03397 0.03616 0.04402 0.05451 0.05816 0.05863 0.06116 0.06772 0.07382 0.07828 0.08751 0.09394 0.09640 0.10224 0.11226 0.11839 0.11977 0.12130 0.13277 0.13649 0.13911 0.14359 0.14538 0.14776 0.15103 0.15468 0.15701 0.15876 0.16484 0.16500 0.16779 0.17210 0.18154 0.19012 0.19344 0.20050 0.20157 0.20763 0.21535 0.22642 0.22981 0.23522 0.23894 0.25188 0.25521 0.25618 0.26486 0.26762 0.27455 0.28578 0.29053 0.29603 0.29758 0.29952 0.30339 0.30395 0.31288 0.31877 0.32239 0.32568 0.32767 0.32831 0.33170 0.34682 0.34859 0.36020 0.36750 0.37384 0.38289 0.38712 0.39250 0.39637 0.40751 0.41578 0.41837 0.42186 0.42234 0.42933 0.43453 0.43832 0.43982 0.44369 0.45202 0.46129 0.46340 0.47287 0.47822 0.48036 0.49687 0.52133 0.52402 0.52770 0.53152 0.55087 0.56012 0.56306 0.56895 0.57282 0.59370 0.60471 0.60920 0.61338 0.62570 0.63156 0.63677 0.65403 0.65907 0.66015 0.69598 0.71001 0.71096 0.73161 0.73919 0.75226 0.77373 0.79244 0.79990 0.81570 0.83765 0.84059 0.85515 0.88078 0.88555 0.88771 0.90684 0.91789 0.93176 0.93369 0.94765 0.95249 0.96362 0.98644 0.98884 1.00893 1.02779 1.04138 1.04420 1.04826 1.07572 1.10820 1.11921 1.13798 1.14085 1.15049 1.15838 1.16708 1.19184 1.20387 1.22121 1.23001 1.26855 1.28225 1.28647 1.29311 1.29386 1.30100 1.33811 1.36206 1.38246 1.42838 1.48548 1.53018 1.57195 22.32137 22.40901 22.41993 22.47566 22.47969 22.48644 22.51320 22.56960 22.58140 22.58286 22.59191 22.62102 22.62547 22.63405 22.63767 22.64498 22.66358 22.68753 22.71521 31.47317 31.47503 31.47676 31.47816 31.56126 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 N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.037880 -0.007203 -0.005447 -0.005447 -0.007204 -0.156768 -0.156765 0.165379 0.165377 -0.445202 -0.443405 -0.443400 -0.445207 -0.381673 -0.381674 -0.429974 -0.428121 -0.428152 -0.429959 -0.171599 -0.157147 -0.159287 -0.159270 -0.157154 0.208342 0.208342 0.250543 0.234075 0.236905 0.247794 0.247794 0.236903 0.234074 0.250544 0.251197 0.251198 0.242038 0.259167 0.241464 0.258617 0.258632 0.241466 0.242037 0.259158 0.246891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N N C C C C C C C C C C C C C C C C C C C -0.037880 -0.007203 -0.005447 -0.005447 -0.007204 0.051574 0.051576 0.165379 0.165377 0.039416 0.041294 0.041297 0.039412 -0.130476 -0.130475 0.071231 0.071959 0.071946 0.071236 0.075292 -0.157147 -0.159287 -0.159270 -0.157154 0.00000 5.42094499e-05 1.72952428e-04 3.98821667e+00 2.46318540e+02 5.65882096e+00 2.08828677e+02 -6.10642243e-03 -4.25582967e-04 2.04780216e+02 -11.1436 -9.6611 -7.7229 -4.4276 -0.0007 -0.0005 0.0001 12.7624 30.1447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9451 12.6863 30.1444 35.9164 36.1490 46.0672 51.9236 55.0571 59.3100 61.7388 68.0849 72.7885 127.2966 143.6262 144.1042 145.3157 153.1758 189.1861 192.0802 216.3150 241.6985 250.2400 300.6900 302.8665 366.8823 368.8503 369.7881 370.7372 397.3030 402.4813 410.4737 414.6679 470.4643 526.2750 556.8394 558.0399 561.8044 561.8252 597.4010 674.6685 682.5630 747.3948 758.8589 759.3681 770.7424 795.6069 834.7260 875.5735 920.1817 924.0990 924.9223 925.7968 929.9938 956.1489 968.4608 969.1055 1000.6670 1003.1315 1004.6418 1024.6140 1050.8653 1051.2308 1054.9639 1058.5927 1073.9183 1078.4871 1078.9518 1095.9008 1158.2158 1158.4758 1162.9894 1168.1062 1173.5880 1196.8734 1224.4126 1237.2897 1237.8825 1267.4381 1269.4626 1276.1907 1276.6457 1279.3762 1287.2729 1303.2849 1303.8581 1308.1444 1334.8391 1336.0264 1339.2436 1344.5003 1363.4139 1364.1303 1406.4780 1438.3362 1443.8503 1446.1664 1447.7033 1450.2251 1460.2152 1461.6182 1471.8136 1473.9885 1567.3110 1574.4411 2201.2572 2201.3890 2201.4611 2201.6634 2968.8717 2969.2690 2983.6370 2983.6537 2984.8779 2984.9070 3004.4580 3004.5131 3009.6653 3010.0064 3035.5872 3035.6570 3038.1935 3038.2677 3072.8170 3072.9655 3080.3839 3080.7294 3135.2813 3145.7931 3165.8887 8.9161 7.8591 11.8200 7.8624 6.8859 5.1048 2.7576 3.2764 8.1952 4.0505 2.5275 2.7358 3.0043 6.0885 5.9328 2.6979 2.5106 6.2758 6.9551 3.2764 3.5869 4.5667 4.9576 5.2098 3.6849 3.6255 3.6547 3.6374 4.5713 4.4941 4.8292 4.7330 4.1729 7.1618 4.9029 4.7896 4.5236 2.6133 2.7317 4.5256 3.0087 1.3758 1.3981 1.4381 1.4657 1.4007 2.4818 2.8003 1.6137 4.5752 4.7601 3.6175 4.9306 5.7689 1.8278 1.8284 1.7776 3.3128 2.0984 2.3076 2.5602 3.0055 4.1684 4.9925 2.0240 2.6611 2.6811 1.8236 1.2048 1.2017 1.1946 1.1753 1.2701 1.5549 2.0633 1.2168 1.2136 1.4703 1.2729 1.2217 1.1088 1.3057 1.3491 1.2769 1.2810 2.0908 1.4784 1.4651 1.5487 1.4364 1.6876 1.4682 2.2012 2.2080 1.0740 1.1103 1.0761 1.0908 1.0934 1.0950 1.1212 1.0947 6.8122 5.3522 12.4399 12.4377 12.4384 12.4379 1.0832 1.0831 1.0587 1.0588 1.0590 1.0590 1.0601 1.0601 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