Gaussian 09 GINC-KIMIK2033 CBGUSER 000269720 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.27099999999984 0 1 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11933.inp" -scrdir="/scratch/" chk=000269720.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 000269720 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 32 14 14 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 9 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 11 12 13 30 14 31 16 17 15 18 15 32 33 19 34 20 35 36 37 38 21 39 21 40 41 1.6623 1.4891 1.5003 1.4339 1.4919 1.488 1.3522 1.5371 1.1157 1.1164 1.5394 1.1152 1.1156 1.1177 1.1186 1.1156 1.1147 1.4109 1.4122 1.4808 1.4016 1.0851 1.3935 1.0883 1.4029 1.4033 1.4031 1.4955 1.3963 1.0907 1.0855 1.3975 1.0907 1.3971 1.0894 1.0989 1.0997 1.0978 1.3987 1.0893 1.399 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 10 1 1 3 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 3 12 12 13 30 30 14 31 31 16 17 17 15 18 18 15 32 32 14 33 33 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 112.4626 118.0231 115.1855 115.6067 120.5581 123.7525 113.7164 106.6618 110.5726 110.7445 109.2929 105.5188 112.8568 111.3622 106.7796 109.2653 108.9941 107.3868 110.4748 109.0839 109.5983 111.0783 110.3708 106.1313 110.68 108.8799 110.6349 110.6862 109.3404 106.5398 119.2483 121.3324 119.1664 120.6361 119.0073 120.3532 120.2014 120.9512 118.8249 119.9292 120.582 119.4875 119.612 120.037 120.3033 120.2392 119.3472 120.4134 121.0238 119.3787 119.597 119.4388 120.4352 120.1258 119.62 120.0759 120.2946 119.6565 120.1064 120.2262 111.445 111.0592 112.7517 107.2718 107.0134 107.0042 120.1919 119.788 120.0172 120.1553 119.8433 119.9995 120.0688 119.9693 119.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 11 11 2 2 10 10 1 1 3 3 8 8 30 30 8 8 31 31 9 9 17 17 9 9 16 16 10 10 18 18 10 10 10 15 15 15 11 11 32 32 12 12 34 34 12 12 35 35 16 16 39 39 17 17 40 40 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 11 10 11 4 26 27 4 26 27 5 28 29 5 28 29 1 12 1 12 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 30 13 30 14 31 14 31 16 17 16 17 15 18 15 18 15 32 15 32 19 34 19 34 20 35 20 35 14 33 14 33 36 37 38 36 37 38 13 33 13 33 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 42.5327 -79.8321 165.9231 -95.3434 142.2918 28.047 13.5092 -109.813 133.246 152.6427 29.3205 -87.6205 171.8516 -13.9746 35.0843 -150.7419 11.0064 -111.3645 132.8337 -172.1795 65.4495 -50.3522 42.9874 -78.8922 164.3465 -133.7128 104.4076 -12.3537 1.0809 -179.5998 177.6251 -3.0556 -56.5205 64.6737 -177.8911 63.5637 -175.2421 -57.807 179.3942 -59.4116 58.0236 -57.2008 63.6121 -179.3211 67.2767 -171.9105 -54.8437 -175.6531 -54.8403 62.2265 174.2517 -4.0045 -0.0496 -178.3058 -174.0483 5.5209 0.1302 179.6994 -77.0648 100.4328 103.6049 -78.8975 0.1596 -179.6791 178.4526 -1.3862 -0.3251 179.9205 -179.899 0.3465 178.2311 -0.6534 0.7402 -178.1443 -178.045 0.7505 -0.5649 178.2307 -0.3475 179.8042 179.4895 -0.3588 -56.2981 63.2444 -176.6701 123.8634 -116.5941 3.4914 0.4325 -179.7187 -179.8135 0.0352 -0.3553 -179.7389 178.5268 -0.8568 0.0034 179.5101 -178.7906 0.716 -0.2026 -179.6737 179.1796 -0.2915 0.3797 179.8509 -179.1261 0.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12390 LenP2D= 38909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00170 0.00560 0.00697 0.00707 0.00890 0.01002 0.01546 0.01565 0.01784 0.01873 0.01971 0.02037 0.02048 0.02069 0.02088 0.02095 0.02097 0.02104 0.02107 0.02112 0.02115 0.02117 0.02124 0.02134 0.02162 0.02610 0.02751 0.03514 0.03828 0.04241 0.05250 0.05464 0.05554 0.05907 0.06367 0.07192 0.07217 0.08369 0.08883 0.09124 0.09225 0.09306 0.09621 0.10889 0.12631 0.15539 0.15946 0.15984 0.15998 0.15999 0.16000 0.16002 0.16006 0.16016 0.16064 0.16086 0.16206 0.18897 0.21541 0.21933 0.21998 0.22009 0.22093 0.22980 0.23219 0.23561 0.24157 0.24755 0.25016 0.25267 0.26707 0.27083 0.28260 0.30510 0.31078 0.31651 0.31688 0.31812 0.31863 0.32010 0.32083 0.32156 0.32252 0.32476 0.33109 0.33333 0.33737 0.33808 0.33918 0.34302 0.34725 0.34748 0.34844 0.34896 0.34912 0.34936 0.34973 0.35301 0.35516 0.38126 0.39490 0.40694 0.41305 0.41714 0.42592 0.42917 0.43849 0.44917 0.45462 0.45704 0.45859 0.46047 0.46216 0.47770 0.51842 0.58475 RFO step: Lambda=-2.44385794D-07. 1 2 3 0.00241526 0.00000430 0.00000000 0.00000219 0.00000043 0.00000043 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 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 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 3.26103 2.78392 2.78177 2.65651 2.80736 2.81248 2.60307 2.90715 2.10374 2.08851 2.91254 2.10198 2.09260 2.09380 2.08804 2.09328 2.08034 2.69801 2.70217 2.83073 2.67434 2.07125 2.66038 2.06768 2.68398 2.68930 2.67793 2.87467 2.67195 2.07196 2.07034 2.66522 2.06897 2.66828 2.07147 2.09051 2.09149 2.08519 2.67517 2.07023 2.67193 2.07053 2.07052 2.03342 2.12929 2.11940 2.00997 2.08361 2.17289 1.94446 1.95410 1.90771 1.92053 1.86550 1.86776 1.92836 1.95911 1.91177 1.91284 1.87615 1.87298 1.94899 1.90643 1.89140 1.93103 1.92882 1.85430 1.93302 1.92635 1.90385 1.90417 1.91321 1.88253 2.10921 2.11409 2.05989 2.12855 2.08866 2.06539 2.12441 2.09482 2.06351 2.09660 2.10724 2.07893 2.09027 2.11717 2.07339 2.08195 2.09268 2.10853 2.11621 2.07704 2.08987 2.08727 2.09460 2.10131 2.10406 2.06937 2.10961 2.10433 2.08948 2.08852 1.94459 1.94327 1.94259 1.86976 1.88087 1.87936 2.09930 2.08913 2.09469 2.09729 2.08951 2.09636 2.08766 2.09783 2.09763 0.55690 -1.60219 2.61461 -2.63378 1.49031 -0.57608 0.42921 -1.71167 2.49282 -2.66359 1.47872 -0.59998 2.94122 -0.20063 -0.25186 2.88947 0.36987 -1.77173 2.49839 -2.95833 1.18325 -0.82982 0.61548 -1.49516 2.72266 -2.32867 1.84387 -0.22150 -0.06403 3.04050 2.87238 -0.30628 -0.99272 1.13476 -3.09955 1.18529 -2.97040 -0.92153 -3.07571 -0.94822 1.10066 -1.05063 1.07310 3.13095 1.11705 -3.04241 -0.98456 -3.13589 -1.01216 1.04569 3.13665 -0.03789 -0.00469 3.10396 3.13752 -0.03556 -0.00433 3.10578 -0.81182 2.25516 2.36596 -0.85025 0.00938 -3.14044 -3.09984 0.03353 0.00869 3.13756 -3.10192 0.02694 3.09068 -0.03272 0.02183 -3.10156 -3.06906 0.02797 -0.00138 3.09565 -0.00500 3.13636 -3.13829 0.00307 -0.96832 1.11792 -3.06819 2.16492 -2.03202 0.06505 -0.00396 3.13787 -3.13273 0.00910 -0.02286 3.13150 3.10011 -0.02871 -0.01814 3.11564 -3.11520 0.01858 0.00311 -3.12623 3.13190 0.00256 0.01727 -3.13657 -3.11648 0.01286 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00005 0.00007 -0.00012 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00074 0.00073 -0.00040 -0.00030 -0.00030 -0.00032 -0.00032 -0.00018 0.00077 0.00076 0.00091 -0.00016 0.00061 -0.00128 -0.00052 0.00025 0.00021 0.00013 0.00000 -0.00004 -0.00012 0.00007 0.00003 -0.00005 -0.00080 -0.00087 -0.00075 -0.00095 -0.00102 -0.00090 -0.00072 -0.00080 -0.00068 -0.00031 -0.00006 0.00013 0.00038 0.00025 0.00023 -0.00019 -0.00021 0.00267 0.00313 0.00193 0.00239 -0.00001 0.00034 -0.00026 0.00009 0.00015 0.00017 0.00017 0.00019 0.00020 0.00028 -0.00025 -0.00017 -0.00029 -0.00036 0.00017 0.00010 -0.00003 -0.00009 -0.00039 -0.00044 0.00176 0.00173 0.00164 0.00212 0.00208 0.00199 -0.00003 0.00002 -0.00006 -0.00001 0.00019 0.00011 0.00011 0.00002 -0.00002 -0.00005 0.00005 0.00002 -0.00004 -0.00008 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00010 0.00010 -0.00010 0.00009 0.00000 -0.00004 0.00003 0.00016 -0.00005 -0.00003 -0.00023 0.00013 0.00009 0.00003 0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00012 0.00009 -0.00004 -0.00007 0.00001 0.00006 -0.00003 -0.00009 -0.00009 0.00005 -0.00001 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00008 0.00038 -0.00026 -0.00015 0.00002 -0.00009 -0.00002 -0.00006 0.00006 0.00003 -0.00011 0.00011 -0.00030 0.00014 -0.00004 0.00017 0.00013 -0.00009 0.00001 0.00009 0.00010 -0.00017 0.00001 -0.00004 0.00008 -0.00009 -0.00001 -0.00001 0.00010 -0.00007 -0.00006 -0.00014 0.00019 0.00004 0.00018 -0.00020 -0.00019 0.00011 0.00009 -0.00005 -0.00026 0.00029 -0.00002 0.00008 -0.00002 0.00002 -0.00008 0.00006 -0.00009 0.00013 -0.00004 0.00011 -0.00003 -0.00008 0.00003 -0.00008 0.00005 0.00000 0.00004 -0.00005 0.00008 -0.00008 0.00012 -0.00002 -0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00115 -0.00113 -0.00126 0.00375 0.00378 0.00364 0.00129 0.00118 0.00124 -0.00360 -0.00371 -0.00365 -0.00245 -0.00275 0.00270 0.00240 0.00059 0.00073 0.00067 -0.00060 -0.00046 -0.00052 -0.00026 -0.00024 -0.00009 0.00099 0.00101 0.00115 -0.00013 0.00047 -0.00144 -0.00084 0.00016 0.00016 0.00002 0.00009 0.00009 -0.00005 0.00017 0.00017 0.00003 -0.00070 -0.00077 -0.00081 -0.00061 -0.00068 -0.00071 -0.00056 -0.00063 -0.00066 -0.00020 -0.00003 0.00008 0.00025 0.00011 -0.00013 -0.00018 -0.00042 0.00327 0.00378 0.00269 0.00320 0.00006 0.00036 -0.00011 0.00020 0.00013 0.00011 0.00038 0.00035 0.00019 0.00026 -0.00031 -0.00024 -0.00030 -0.00040 0.00021 0.00010 -0.00011 -0.00015 -0.00041 -0.00046 0.00204 0.00201 0.00192 0.00235 0.00232 0.00223 0.00001 0.00006 0.00004 0.00008 0.00022 0.00014 0.00015 0.00007 -0.00002 -0.00005 0.00008 0.00006 -0.00003 -0.00009 0.00005 0.00000 -0.00007 -0.00001 -0.00004 0.00001 3.26112 2.78402 2.78167 2.65660 2.80736 2.81245 2.60310 2.90731 2.10368 2.08848 2.91231 2.10211 2.09269 2.09383 2.08804 2.09334 2.08031 2.69798 2.70216 2.83061 2.67443 2.07121 2.66031 2.06770 2.68403 2.68926 2.67784 2.87458 2.67201 2.07195 2.07034 2.66515 2.06897 2.66829 2.07148 2.09052 2.09151 2.08521 2.67520 2.07023 2.67191 2.07053 2.07051 2.03350 2.12967 2.11915 2.00982 2.08363 2.17281 1.94444 1.95404 1.90776 1.92055 1.86538 1.86787 1.92806 1.95925 1.91173 1.91301 1.87628 1.87288 1.94900 1.90652 1.89150 1.93086 1.92883 1.85427 1.93309 1.92626 1.90384 1.90417 1.91331 1.88246 2.10915 2.11395 2.06008 2.12858 2.08884 2.06519 2.12422 2.09493 2.06359 2.09655 2.10698 2.07922 2.09025 2.11724 2.07337 2.08197 2.09260 2.10859 2.11612 2.07717 2.08983 2.08739 2.09457 2.10123 2.10409 2.06928 2.10967 2.10433 2.08952 2.08848 1.94467 1.94319 1.94271 1.86974 1.88086 1.87927 2.09929 2.08913 2.09469 2.09730 2.08950 2.09636 2.08765 2.09783 2.09764 0.55575 -1.60331 2.61335 -2.63003 1.49409 -0.57244 0.43050 -1.71048 2.49406 -2.66719 1.47501 -0.60363 2.93876 -0.20338 -0.24917 2.89187 0.37046 -1.77100 2.49906 -2.95894 1.18279 -0.83033 0.61523 -1.49540 2.72256 -2.32768 1.84488 -0.22034 -0.06415 3.04098 2.87094 -0.30712 -0.99257 1.13492 -3.09953 1.18538 -2.97031 -0.92158 -3.07554 -0.94805 1.10069 -1.05133 1.07233 3.13014 1.11644 -3.04308 -0.98527 -3.13645 -1.01279 1.04503 3.13645 -0.03792 -0.00461 3.10421 3.13763 -0.03569 -0.00450 3.10536 -0.80855 2.25893 2.36865 -0.84705 0.00944 -3.14008 -3.09995 0.03372 0.00883 3.13766 -3.10155 0.02729 3.09087 -0.03245 0.02153 -3.10180 -3.06936 0.02757 -0.00118 3.09575 -0.00510 3.13621 -3.13870 0.00261 -0.96627 1.11993 -3.06627 2.16728 -2.02970 0.06727 -0.00395 3.13792 -3.13269 0.00918 -0.02263 3.13164 3.10026 -0.02864 -0.01816 3.11560 -3.11512 0.01864 0.00308 -3.12632 3.13195 0.00255 0.01720 -3.13658 -3.11653 0.01288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.009912 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.171482e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 9 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 11 12 13 30 14 31 16 17 15 18 15 32 33 19 34 20 35 36 37 38 21 39 21 40 41 1.7257 1.4732 1.472 1.4058 1.4856 1.4883 1.3775 1.5384 1.1132 1.1052 1.5413 1.1123 1.1074 1.108 1.1049 1.1077 1.1009 1.4277 1.4299 1.498 1.4152 1.0961 1.4078 1.0942 1.4203 1.4231 1.4171 1.5212 1.4139 1.0964 1.0956 1.4104 1.0949 1.412 1.0962 1.1063 1.1068 1.1034 1.4156 1.0955 1.4139 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 10 1 1 3 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 3 12 12 13 30 30 14 31 31 16 17 17 15 18 18 15 32 32 14 33 33 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 116.5063 121.9995 121.4327 115.1627 119.3822 124.4977 111.4092 111.9617 109.3036 110.038 106.8851 107.0148 110.4867 112.2486 109.5365 109.5974 107.4957 107.3138 111.6691 109.2304 108.3694 110.6397 110.5133 106.2437 110.7537 110.3719 109.0823 109.101 109.6187 107.8611 120.8487 121.1283 118.0231 121.9567 119.6716 118.3379 121.7195 120.0243 118.2302 120.1261 120.7359 119.1138 119.7636 121.3047 118.7967 119.2867 119.9018 120.8098 121.2496 119.0055 119.7409 119.592 120.0116 120.3964 120.5537 118.566 120.8719 120.569 119.7184 119.6636 111.417 111.3412 111.3025 107.1294 107.7657 107.6795 120.281 119.6981 120.0169 120.1656 119.7201 120.1128 119.6139 120.1971 120.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 11 11 2 2 10 10 1 1 3 3 8 8 30 30 8 8 31 31 9 9 17 17 9 9 16 16 10 10 18 18 10 10 10 15 15 15 11 11 32 32 12 12 34 34 12 12 35 35 16 16 39 39 17 17 40 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 11 10 11 4 26 27 4 26 27 5 28 29 5 28 29 1 12 1 12 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 30 13 30 14 31 14 31 16 17 16 17 15 18 15 18 15 32 15 32 19 34 19 34 20 35 20 35 14 33 14 33 36 37 38 36 37 38 13 33 13 33 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 31.9082 -91.7985 149.8061 -150.9046 85.3887 -33.0067 24.5919 -98.0712 142.8283 -152.6125 84.7244 -34.376 168.5194 -11.4955 -14.4308 165.5544 21.1919 -101.5127 143.147 -169.5 67.7953 -47.545 35.2647 -85.6663 155.9967 -133.4229 105.6461 -12.6909 -3.6685 174.2081 164.575 -17.5484 -56.8789 65.0171 -177.5909 67.9124 -170.1916 -52.7996 -176.225 -54.329 63.063 -60.1966 61.4842 179.3902 64.0022 -174.3171 -56.4111 -179.6734 -57.9927 59.9134 179.7168 -2.1707 -0.2688 177.8437 179.7666 -2.0374 -0.2478 177.9481 -46.5139 129.2109 135.5596 -48.7156 0.5374 -179.9339 -177.6077 1.921 0.498 179.7687 -177.7271 1.5435 177.0828 -1.8745 1.2509 -177.7064 -175.8444 1.6027 -0.0793 177.3678 -0.2864 179.7003 -179.8107 0.176 -55.4804 64.0524 -175.7945 124.041 -116.4262 3.7269 -0.2267 179.7866 -179.4921 0.5212 -1.3095 179.422 177.6235 -1.645 -1.0394 178.5132 -178.4879 1.0647 0.1784 -179.1197 179.4446 0.1464 0.9895 -179.7122 -178.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.27099999999984 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74101 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0.25782 0.51380 0.25917 0.51868 0.24765 0.51895 0.24776 0.51876 0.24769 -1.0255 3.5220 -2.0472 4.2009 -135.2885 -131.3099 -129.1894 15.0692 -9.6652 8.9150 -3.3592 0.6193 2.7398 15.0692 -9.6652 8.9150 -22.0071 77.7915 -34.3055 -46.3410 86.4826 -4.5092 17.5283 29.1466 -22.9384 12.0736 -9663.8308 -1865.5930 -858.5463 295.2774 -334.6094 65.7424 -68.6106 0.6141 -80.3561 -1879.5414 -1784.8011 -445.4144 48.9461 2.0261 16.1030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320161 0.000000 2.718757 2.933753 0.000000 4.551554 1.473187 2.502283 0.000000 4.996165 1.472048 2.493222 2.504574 0.000000 3.025767 2.488271 1.485593 1.538396 2.797982 0.000000 4.114745 2.475984 1.488302 2.735749 1.541251 2.510424 0.000000 6.658913 1.405766 4.339226 2.518196 2.510265 3.766055 3.759153 0.000000 1.725660 4.279853 1.377486 3.782771 3.679321 2.472347 2.536685 5.679529 0.000000 7.538921 2.464323 5.208225 3.818704 2.922358 4.860565 4.391314 1.427723 6.475502 0.000000 7.401731 2.469653 5.232784 2.936212 3.812744 4.388685 4.847733 1.429929 6.581986 2.449783 0.000000 2.789453 5.219308 2.469866 4.950026 4.308975 3.840289 2.958445 6.593020 1.497960 7.228703 7.603434 0.000000 8.895750 3.765458 6.597770 4.995321 4.331562 6.151054 5.779822 2.483102 7.878668 1.415199 2.844206 8.640010 0.000000 8.765210 3.749578 6.602737 4.340159 4.959990 5.768842 6.120473 2.459139 7.952678 2.807629 1.407810 8.943826 2.446696 0.000000 9.443120 4.264900 7.197980 5.203127 5.181743 6.532333 6.523730 2.859161 8.531763 2.443981 2.458947 9.413535 1.417101 1.413937 0.000000 3.251284 6.293587 3.645050 6.141239 5.245445 4.929407 4.086107 7.632270 2.524572 8.114472 8.735793 1.420299 9.520243 10.042814 10.405173 0.000000 3.948421 5.505945 3.059800 5.263649 4.618024 4.462151 3.111053 6.822315 2.546453 7.476637 7.766608 1.423115 8.848210 9.084448 9.576180 2.447404 0.000000 9.928071 5.005619 7.657424 6.343577 5.247546 7.367160 6.722072 3.868830 8.861535 2.542300 4.365354 9.489195 1.521210 3.848307 2.555488 10.229377 9.710849 0.000000 4.587844 7.388829 4.849266 7.329687 6.232384 6.220341 5.032309 8.691345 3.823624 9.080316 9.833060 2.458252 10.465030 11.113470 11.410681 1.410376 2.823093 11.076522 0.000000 5.101071 6.743573 4.432978 6.619760 5.730361 5.861924 4.292779 8.003883 3.839755 8.532492 8.995434 2.462289 9.875474 10.269233 10.676276 2.825529 1.411992 10.619375 2.445695 0.000000 5.369607 7.591155 5.173499 7.541508 6.448686 6.618889 5.123981 8.863238 4.342779 9.276076 9.955731 2.846341 10.634403 11.222697 11.541366 2.450860 2.449357 11.264321 1.415639 1.413926 0.000000 4.942933 2.153206 2.829659 1.113249 3.061262 2.186234 2.938396 3.038043 4.062859 4.375719 3.205809 5.073174 5.473327 4.577581 5.553844 6.392289 5.104341 6.858897 7.479733 6.420836 7.498075 0.000000 5.042748 2.113805 3.425854 1.105189 3.380245 2.139105 3.809483 2.664192 4.591850 4.014613 2.643753 5.880861 4.997262 3.960616 4.972272 7.019729 6.283714 6.416234 8.269691 7.661580 8.556268 1.783484 0.000000 4.845968 2.155015 2.778206 3.112069 1.112318 3.048655 2.182368 3.028037 3.717672 3.164561 4.382337 4.378913 4.540073 5.442368 5.521258 5.063540 4.973708 5.278383 6.104464 6.046013 6.542563 3.895078 3.816256 0.000000 5.991647 2.117401 3.429195 3.356914 1.107357 3.859717 2.151252 2.663555 4.551634 2.661458 3.997893 4.919994 3.967063 4.949809 4.951610 5.805299 5.010367 4.704190 6.610908 5.944184 6.678290 3.717606 4.204336 1.787912 0.000000 3.005251 2.799927 2.125775 2.189969 3.044093 1.107990 3.104604 3.929015 2.822871 4.858832 4.622993 4.239044 6.116799 5.913122 6.565491 5.081850 5.115579 7.245282 6.442650 6.474697 7.046110 3.105483 2.444783 2.899317 4.147755 0.000000 2.758802 3.443311 2.112461 2.186067 3.862829 1.104942 3.355456 4.637666 2.671972 5.837634 5.019734 4.079437 7.071108 6.397094 7.308406 5.184273 4.665783 8.352755 6.477592 6.071074 6.858166 2.485653 2.499002 4.144369 4.892946 1.770156 0.000000 4.753132 2.733176 2.142403 2.855023 2.172522 2.992190 1.107718 3.879627 3.169728 4.621898 4.777555 3.436332 5.922444 6.033382 6.530694 4.704092 3.134607 6.937305 5.499929 4.250045 5.317849 2.631641 3.953730 3.092009 2.457999 3.826225 3.648836 0.000000 4.312505 3.423784 2.120905 3.817790 2.174105 3.405283 1.100866 4.614022 2.641035 5.000426 5.807904 2.526609 6.376602 7.015465 7.270604 3.432926 2.658112 7.128675 4.205137 3.618329 4.288397 4.025665 4.872226 2.487471 2.475326 3.843360 4.202298 1.785211 0.000000 7.313461 2.709599 5.019032 4.164763 2.585550 4.927170 4.087576 2.192202 6.174928 1.096057 3.449602 6.784367 2.161378 3.903060 3.427192 7.533293 7.086471 2.715309 8.430837 8.052945 8.673696 4.790963 4.543934 2.588545 2.173275 4.848187 5.988163 4.481988 4.482534 0.000000 7.088713 2.728814 5.077799 2.611250 4.173529 4.089161 4.920971 2.200267 6.389152 3.452136 1.094172 7.486419 3.937664 2.162886 3.439881 8.696381 7.616527 5.458832 9.827473 8.895913 9.922646 2.666681 2.134450 4.822810 4.529677 4.459128 4.503100 4.748427 5.969067 4.372064 0.000000 9.427182 4.629815 7.366275 4.974554 5.926758 6.426170 6.985056 3.446955 8.706089 3.904044 2.163569 9.748751 3.440062 1.096434 2.177043 10.897226 9.855025 4.730037 11.989471 11.063064 12.071399 5.088471 4.447027 6.445219 5.962650 6.607669 6.916225 6.818705 7.931056 4.999486 2.471965 0.000000 10.520308 5.360472 8.293505 6.271766 6.250699 7.609802 7.602339 3.954726 9.625916 3.439048 3.449446 10.500485 2.182097 2.183370 1.095575 11.479966 10.646726 2.767464 12.470622 11.724609 12.590000 6.590984 5.982292 6.557808 5.962325 7.617932 8.363565 7.587065 8.325490 4.331503 4.338198 2.512217 0.000000 2.949664 6.455404 3.880678 6.290143 5.464021 4.958610 4.512380 7.770687 2.708963 8.224752 8.879679 2.168658 9.618361 10.170729 10.513541 1.094852 3.433638 10.303387 2.184613 3.919833 3.447866 6.700616 7.057321 5.083970 6.127199 4.878707 5.206524 5.292842 3.958043 7.626428 8.859881 11.029722 11.580523 0.000000 4.209628 5.041727 2.871267 4.694872 4.366431 4.122989 2.838197 6.315921 2.764541 7.091275 7.126829 2.184845 8.422466 8.442933 9.028396 3.442234 1.096177 9.388533 3.918894 2.174248 3.439750 4.341825 5.718739 4.943314 4.740779 4.962035 4.270970 2.515937 2.720906 6.842958 6.896461 9.147406 10.089463 4.339032 0.000000 9.738585 5.184205 7.647187 6.535142 5.278892 7.375023 6.792230 4.202504 8.759539 2.837973 4.874881 9.393857 2.183315 4.511371 3.312557 10.006819 9.756215 1.106252 10.870015 10.659614 11.181784 7.194051 6.601944 5.075591 4.830789 7.101217 8.393568 7.175314 7.117483 2.712092 5.955627 5.428662 3.574595 9.980284 9.546836 0.000000 10.136372 5.244420 7.743681 6.650839 5.263208 7.651292 6.642218 4.240975 8.923822 2.894000 4.875938 9.387905 2.182759 4.481068 3.268387 10.110057 9.489757 1.106770 10.838386 10.283442 10.925094 7.066536 6.887421 5.373351 4.519374 7.628160 8.666773 6.783574 6.930447 2.835418 5.945583 5.380079 3.500393 10.274176 9.180923 1.780439 0.000000 10.905425 5.905933 8.652385 7.167513 6.279987 8.269035 7.750129 4.660841 9.882494 3.461463 4.882452 10.551671 2.179738 4.065198 2.655641 11.314943 10.757546 1.103435 12.174184 11.677635 12.350020 7.645983 7.128377 6.334967 5.755920 8.140976 9.212352 7.914967 8.198551 3.785641 5.952043 4.755413 2.406312 11.379457 10.393731 1.785016 1.784454 0.000000 5.237226 8.263616 5.768978 8.251487 7.065231 7.088369 5.973070 9.542572 4.695807 9.850281 10.726933 3.447551 11.220747 11.986490 12.223352 2.172624 3.918608 11.746483 1.095520 3.439626 2.180792 8.474517 9.157631 6.811664 7.430093 7.191509 7.352189 6.516266 5.107895 9.135078 10.761433 12.888013 13.271906 2.515094 5.014373 11.460472 11.506166 12.848700 0.000000 6.017943 7.220511 5.139804 7.106215 6.270215 6.522360 4.843769 8.410865 4.717521 8.944373 9.332842 3.451780 10.234263 10.568002 10.986954 3.920989 2.174446 10.979283 3.440603 1.095680 2.180410 6.756927 8.163794 6.724397 6.358249 7.242578 6.704347 4.564795 4.240867 8.515511 9.210985 11.323560 12.008950 5.015023 2.497758 11.112601 10.571915 12.010312 4.348093 0.000000 6.422062 8.583020 6.248761 8.583215 7.402229 7.702150 6.109915 9.819356 5.438220 10.169468 10.925762 3.942005 11.500524 12.165724 12.439508 3.443523 3.442649 12.060263 2.182849 2.181180 1.095670 8.502445 9.613179 7.499785 7.536883 8.134341 7.940559 6.241810 5.229814 9.531002 10.914871 13.022790 13.470789 4.354978 4.344437 11.982267 11.651818 13.144086 2.514776 2.514563 0.000000 0.6252042 0.1144562 0.1046950 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12177 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.61D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1203.98680828793 -1204.08818625335 -0.101377965420 -1204.24536002318 -0.157173769824 -1204.23114339266 0.014216630520 -1204.27572652791 -0.044583135255 -1204.28051094464 -0.004784416729 -1204.28087368849 -0.000362743853 -1204.28090345034 -0.000029761844 -1204.28112081829 -0.000217367951 -1204.28111999802 0.000000820272 -1204.28112153737 -0.000001539355 -1204.28112159847 -0.000000061096 -1204.28112174410 -0.000000145635 -1204.28112174883 -0.000000004728 -1204.28112174914 -0.000000000314 -1204.28112174922 -0.000000000079 -1204.28112174923 -0.000000000007 -1204.28112175 17 1.199671213587e+03 -6.195148909614e+03 2.102834411248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03469550e-01 1.38567314e+00 -8.05443792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 7 7 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 0.011405622 -0.037130331 0.020627492 0.004765660 -0.011466479 0.019106394 -0.016137884 0.013431499 -0.011226265 -0.003197300 0.001078351 -0.013862966 -0.006500992 0.010074988 -0.008583206 0.000535246 -0.006426298 0.001644401 0.001843174 0.002797573 -0.006723011 0.013005185 0.001918066 -0.017692257 -0.002205414 0.007559064 -0.003835753 -0.000502639 -0.003055514 0.001379976 0.001494938 -0.004769358 -0.002134968 -0.008521223 -0.001806243 -0.003535107 -0.002334668 0.003383769 0.004302320 -0.004750232 -0.010823610 0.000944362 -0.004188699 0.000963167 0.002040051 -0.003379809 0.000495589 0.007166019 -0.000120871 -0.001128345 -0.006928623 -0.004794080 0.009961822 0.003994407 0.000432280 0.004551659 0.009409312 0.006840123 0.001537997 -0.007749887 0.008615959 0.008350941 0.000508409 0.001051621 -0.003467005 0.005274267 0.009994083 0.008850223 -0.000140136 -0.000471270 -0.002503472 -0.002650052 0.005609445 -0.000848336 0.004142697 0.002756165 0.001063604 -0.004981338 -0.001113072 0.006908726 0.002919715 -0.001712041 0.001370873 0.003920102 -0.004824377 -0.007862451 -0.000616802 0.003405151 0.005348340 -0.001081209 -0.002445154 -0.002968643 0.001068219 -0.001499224 -0.003588779 0.000359429 -0.005819495 0.001004310 0.003138227 -0.002261554 -0.001364407 0.001554045 -0.001163585 -0.002339558 -0.003428477 0.003251150 0.002884758 0.002523138 -0.000420116 0.003970117 -0.002943648 -0.003260198 -0.002094364 0.001393388 0.000441760 0.002247746 0.003680425 0.002884098 0.000785937 -0.003385519 0.003292240 0.003104070 0.000402428 0.037130331 0.006864938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.29843199172 -1204.29849397859 -0.000061986873 -1204.29849363411 0.000000344476 -1204.29849425909 -0.000000624974 -1204.29849438816 -0.000000129068 -1204.29849441738 -0.000000029226 -1204.29849441818 -0.000000000793 -1204.29849441825 -0.000000000071 -1204.29849441823 0.000000000013 -1204.29849442 9 1.198990502428e+03 -6.129698456089e+03 2.070441144772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.028770 -14.056351 -14.022567 -9.980799 -9.957122 -9.950499 -9.948242 -9.944878 -9.944495 -9.930154 -9.918810 -9.916953 -9.916597 -9.914391 -9.913470 -9.909378 -9.898758 -9.894148 -9.891977 -9.888219 -9.886936 -7.630548 -5.653967 -5.647805 -5.640820 -0.905439 -0.867038 -0.788219 -0.766723 -0.729844 -0.725171 -0.694552 -0.684497 -0.683261 -0.659577 -0.635492 -0.620263 -0.607875 -0.571983 -0.554576 -0.550995 -0.533554 -0.525461 -0.491195 -0.485953 -0.474013 -0.466109 -0.449795 -0.434321 -0.426990 -0.413443 -0.402514 -0.396539 -0.395323 -0.390712 -0.383601 -0.381209 -0.372874 -0.367479 -0.363568 -0.356658 -0.352690 -0.342508 -0.336926 -0.331848 -0.326013 -0.313104 -0.312706 -0.305960 -0.300747 -0.290620 -0.284485 -0.246697 -0.236049 -0.232911 -0.210723 -0.194271 -0.168695 -0.163709 -0.080073 -0.046436 -0.030805 -0.026002 -0.013051 0.051058 0.067891 0.070692 0.076682 0.086523 0.096766 0.097838 0.100494 0.102297 0.103528 0.111430 0.119817 0.123313 0.127668 0.132705 0.134373 0.137330 0.147869 0.150014 0.153809 0.154875 0.157197 0.163997 0.168806 0.169547 0.180190 0.186045 0.198763 0.201408 0.206100 0.210626 0.214692 0.219538 0.236897 0.238915 0.251129 0.254421 0.255051 0.256801 0.258854 0.266723 0.274471 0.282083 0.283324 0.293424 0.295185 0.311080 0.312612 0.323570 0.325142 0.329868 0.337967 0.339963 0.347088 0.348604 0.359476 0.367620 0.370193 0.372051 0.374574 0.381987 0.389234 0.391069 0.397015 0.399024 0.399880 0.414547 0.415667 0.419387 0.422348 0.432146 0.435337 0.440956 0.443724 0.448439 0.452403 0.459973 0.467008 0.488069 0.492016 0.507937 0.513377 0.521357 0.539171 0.541345 0.542869 0.569106 0.584937 0.591148 0.610625 0.616055 0.618020 0.630723 0.639942 0.642532 0.653721 0.662575 0.668243 0.687561 0.701687 0.713839 0.722786 0.737900 0.749862 0.780795 0.815156 0.827264 0.839490 0.868513 0.880045 0.899853 0.901865 0.917362 0.921966 0.947108 0.955949 0.970403 0.977533 0.992402 0.994826 1.015542 1.023595 1.028009 1.055893 1.067935 1.073398 1.086502 1.088120 1.100516 1.110439 1.117750 1.135971 1.141094 1.157616 1.165630 1.175992 1.196507 1.246042 1.264621 1.270256 1.297650 1.302074 1.330293 1.342338 1.357326 1.474665 1.481128 1.538717 1.642803 5.154627 5.209745 5.228607 7.479669 22.298387 22.309060 22.483332 22.506965 22.546474 22.558238 22.563308 22.581682 22.589692 22.601660 22.634091 22.645603 22.651089 22.669814 22.670331 22.721120 22.766973 22.796680 31.493549 31.562498 191.725895 121.096066 22.046528 22.046747 15.957347 15.957100 15.957683 15.957768 15.957199 15.957118 15.954477 15.954541 15.955817 15.956224 15.955760 15.954816 15.956394 15.955815 15.954901 15.953849 15.956038 15.955186 18.391601 17.450777 17.462345 17.470263 1.764496 1.868007 1.506265 1.508490 1.615438 1.500056 1.588312 1.608970 1.583848 1.809914 1.577958 1.720071 1.522411 1.765808 1.496855 1.561576 1.468892 1.406848 1.370186 1.193899 1.010547 1.231770 1.401653 1.396636 1.345109 1.357613 1.273604 1.135233 1.315468 1.244754 1.235029 1.194178 1.321277 0.944294 1.365966 1.327634 1.137681 1.373792 1.147627 1.266709 1.481197 1.257683 1.190104 1.428887 1.692519 1.423828 1.362310 1.253591 1.140524 1.298659 1.165972 1.779465 1.781529 1.601748 1.692773 1.390807 1.359522 1.673574 1.542059 1.345529 2.075608 1.601709 1.334179 1.257065 1.421432 1.340096 1.554889 1.436930 1.155594 1.128154 1.410242 1.229140 1.212868 1.246266 1.428226 1.314525 1.326378 1.314232 1.219384 1.306550 1.365936 1.363056 1.192866 1.422940 1.394504 0.975992 1.553605 1.231969 1.149457 1.223272 1.152266 1.347758 1.405074 1.364583 2.024930 1.461482 1.338872 1.328299 1.355235 1.494922 1.481224 1.550102 1.332563 1.659970 1.596802 1.395322 1.732941 1.374281 1.726493 1.573596 1.536942 1.562460 1.921407 1.939517 2.201493 1.605812 1.607316 1.958926 1.857413 1.832895 1.937951 1.597518 1.914660 1.751989 1.934345 1.971750 1.852253 1.776689 1.754635 2.067919 1.965229 2.082336 2.138827 2.334971 2.439582 1.851680 2.108971 1.723330 2.100979 1.906113 2.083376 2.134199 2.195878 2.412778 2.167913 2.125673 2.369182 2.430172 2.174240 2.427779 3.126903 2.126841 3.216061 2.193246 2.047672 2.166319 2.286121 2.139778 2.149970 2.421220 2.471450 2.501457 2.543918 2.545298 2.496645 2.713283 2.229522 2.884276 2.967389 3.103819 2.962310 2.956336 2.959489 2.938564 3.040193 2.888812 2.971134 2.977517 2.895552 2.821908 2.933447 2.965992 2.858001 2.612979 2.750507 2.853452 2.857789 2.686844 2.671035 2.825491 2.745991 2.717322 2.932762 2.668916 2.714856 2.595147 2.672133 2.653557 2.694941 2.913161 2.690177 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74104 1.22736 0.97769 1.00873 1.06317 0.89266 1.80748 1.79309 1.79524 0.21019 0.21287 0.21289 0.80635 0.61665 0.63643 0.88811 0.46112 0.68610 1.15905 0.83122 0.80373 0.71031 0.93876 0.97211 1.19285 0.10343 0.10505 0.36647 1.15924 0.83103 0.82623 0.68015 0.97099 0.95617 1.13264 0.08197 0.04855 0.34990 1.17428 0.81422 0.72794 0.66525 0.89303 0.83497 0.92011 0.10276 0.10991 0.17914 1.17429 0.81421 0.72896 0.65992 0.84333 0.87324 0.92821 0.05687 0.13012 0.18744 1.17430 0.81419 0.73260 0.64574 0.83928 0.85273 0.95085 0.05767 0.11681 0.20154 1.17430 0.81415 0.73123 0.66980 0.89482 0.80733 0.94074 0.08925 0.09750 0.18356 1.17441 0.81409 0.76766 0.28816 0.82658 0.89832 0.84389 -0.08382 -0.04201 0.06047 1.17454 0.81397 0.75915 0.64255 0.83887 0.91930 0.75996 0.13809 0.09361 0.25546 1.17428 0.81403 0.73960 0.57677 0.91602 0.87862 0.84931 0.09002 0.22173 0.25404 1.17431 0.81415 0.74432 0.54165 0.91384 0.88223 0.84211 0.04398 0.20545 0.22803 1.17438 0.81391 0.75506 0.42245 0.85754 0.82830 0.90979 0.03783 -0.00787 -0.20825 1.17444 0.81399 0.75790 0.39576 0.91248 0.84993 0.80306 -0.24422 -0.02244 0.07727 1.17442 0.81410 0.75510 0.52555 0.91884 0.86842 0.81353 0.02365 0.12927 0.19546 1.17436 0.81411 0.74747 0.54794 0.92427 0.86619 0.83250 0.20352 0.15499 0.20130 1.17442 0.81400 0.75653 0.55524 0.83282 0.84110 0.92665 0.12043 0.13084 0.20153 1.17439 0.81401 0.75213 0.54692 0.86565 0.83583 0.90946 0.14158 0.15560 0.12937 1.17420 0.81430 0.72322 0.73472 0.92188 0.89519 0.91185 0.24188 0.18780 0.21472 1.17442 0.81415 0.75597 0.52312 0.85422 0.83628 0.91458 0.16097 0.11900 0.06894 1.17441 0.81414 0.75477 0.52556 0.84652 0.83554 0.92395 0.08171 0.16103 0.12977 1.17443 0.81417 0.75698 0.53214 0.85618 0.84332 0.89877 0.17547 0.19092 -0.01142 0.51317 0.27210 0.51242 0.24989 0.51233 0.26598 0.51194 0.25691 0.50787 0.23785 0.50630 0.23200 0.51308 0.26496 0.51088 0.22280 0.51844 0.24908 0.51851 0.25015 0.51687 0.26545 0.51665 0.25241 0.51141 0.22287 0.51668 0.24715 0.50864 0.26394 0.50825 0.26413 0.51146 0.26420 0.51540 0.25434 0.51580 0.25364 0.51549 0.25257 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 S N N 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 -0.037183 -0.182973 -0.036886 -0.421603 -0.396585 -0.385705 -0.402681 0.452247 -0.395509 -0.514427 -0.390069 0.416869 0.481829 -0.218344 -0.466661 -0.353567 -0.324933 -0.819771 -0.221650 -0.247409 -0.230966 0.214732 0.237690 0.221684 0.231148 0.254283 0.261701 0.221962 0.266317 0.232483 0.231341 0.217674 0.230938 0.265721 0.236170 0.227420 0.227615 0.224345 0.230258 0.230551 0.231940 0.00000 -4.02757831e-01 1.39677655e+00 -6.13488156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0237 3.5503 -1.5593 4.0105 -138.8359 -133.3620 -129.3072 16.3212 -3.9455 7.6043 -5.0008 0.4730 4.5278 16.3212 -3.9455 7.6043 -55.6197 72.7928 -35.7686 -44.0739 116.0955 -11.4598 5.8779 26.2481 -29.5173 -11.7720 -11064.4621 -1848.6296 -706.4219 423.6688 -92.0288 138.7094 40.3746 -202.2785 13.4212 -2198.0090 -2000.8443 -422.9327 119.4793 -102.1879 67.3390 0 -1204.2984944 8.274E-9 3.24E-5 -3.7180007,0.3516703,3.3663304,12.1344054,-2.9333561,5.6535769 C01 [X(C18H20N2S1)] -0.4027578 1.3967765 -0.6134882 @ -0.000015230 0.000018735 0.000002853 0.000037375 -0.000000761 -0.000119548 0.000018358 0.000029355 -0.000129207 -0.000063087 -0.000039316 0.000051316 0.000033819 0.000061878 0.000018757 0.000051862 -0.000032400 -0.000016883 -0.000075841 0.000066407 0.000082423 -0.000041487 0.000034817 0.000016669 0.000058551 0.000000309 0.000091467 0.000024994 0.000023578 0.000059796 -0.000018665 -0.000026211 -0.000030102 0.000003201 0.000007739 -0.000059542 -0.000069475 0.000009689 0.000004733 0.000008394 0.000001082 -0.000006427 0.000089028 0.000015167 -0.000004899 0.000022824 0.000014659 -0.000009413 -0.000042507 -0.000009500 0.000040601 0.000006901 -0.000041910 -0.000019893 -0.000025611 -0.000026844 0.000003994 0.000017920 0.000008346 0.000041044 -0.000017193 -0.000003732 -0.000024198 -0.000004221 0.000016511 -0.000003714 0.000005653 0.000011337 -0.000012875 0.000003313 -0.000022135 0.000014777 -0.000025045 -0.000026643 -0.000003699 -0.000002253 -0.000017783 0.000019196 -0.000002375 -0.000011253 0.000012030 0.000002982 -0.000020336 -0.000015881 0.000040859 -0.000025858 -0.000031451 0.000006875 -0.000014836 -0.000009542 0.000016362 0.000011639 0.000023745 -0.000015607 0.000015145 0.000016814 -0.000003584 -0.000006327 0.000003957 0.000000072 -0.000002380 -0.000000095 -0.000022220 -0.000004703 -0.000000231 0.000012401 0.000008944 -0.000004131 -0.000005950 -0.000007851 -0.000009586 0.000001683 -0.000002254 0.000008560 -0.000002467 -0.000004030 -0.000003404 -0.000003615 -0.000001884 0.000001096 -0.000006994 -0.000006393 0.000000891 276.27099999999984 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000269720 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12768.inp" -scrdir="/scratch/" chk=000269720-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 000269720 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 32 14 14 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000038 0.092545 0.027022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.9682983155 258 596 258 79 79 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 41 41 41 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 0 276.27099999999984 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320161 0.000000 2.718757 2.933754 0.000000 4.551554 1.473187 2.502283 0.000000 4.996165 1.472049 2.493222 2.504573 0.000000 3.025767 2.488271 1.485593 1.538396 2.797982 0.000000 4.114745 2.475984 1.488302 2.735749 1.541251 2.510425 0.000000 6.658913 1.405766 4.339227 2.518196 2.510265 3.766055 3.759153 0.000000 1.725660 4.279853 1.377486 3.782771 3.679320 2.472347 2.536685 5.679529 0.000000 7.538921 2.464323 5.208225 3.818703 2.922358 4.860565 4.391314 1.427723 6.475502 0.000000 7.401731 2.469653 5.232783 2.936211 3.812744 4.388684 4.847733 1.429929 6.581985 2.449783 0.000000 2.789453 5.219308 2.469865 4.950025 4.308975 3.840289 2.958444 6.593020 1.497959 7.228703 7.603433 0.000000 8.895750 3.765458 6.597771 4.995321 4.331563 6.151054 5.779823 2.483102 7.878669 1.415200 2.844207 8.640010 0.000000 8.765210 3.749578 6.602737 4.340160 4.959991 5.768842 6.120474 2.459139 7.952679 2.807629 1.407811 8.943826 2.446696 0.000000 9.443121 4.264900 7.197981 5.203127 5.181744 6.532333 6.523731 2.859161 8.531764 2.443982 2.458948 9.413535 1.417101 1.413937 0.000000 3.251283 6.293587 3.645050 6.141239 5.245444 4.929407 4.086106 7.632270 2.524572 8.114472 8.735792 1.420299 9.520243 10.042814 10.405173 0.000000 3.948420 5.505945 3.059800 5.263648 4.618024 4.462151 3.111052 6.822315 2.546453 7.476636 7.766607 1.423115 8.848210 9.084448 9.576181 2.447404 0.000000 9.928071 5.005619 7.657424 6.343577 5.247547 7.367160 6.722072 3.868830 8.861536 2.542301 4.365354 9.489195 1.521210 3.848307 2.555488 10.229377 9.710849 0.000000 4.587844 7.388829 4.849266 7.329687 6.232383 6.220342 5.032308 8.691345 3.823624 9.080315 9.833060 2.458253 10.465031 11.113470 11.410682 1.410377 2.823093 11.076523 0.000000 5.101071 6.743574 4.432978 6.619760 5.730361 5.861924 4.292779 8.003883 3.839755 8.532492 8.995434 2.462289 9.875475 10.269233 10.676276 2.825529 1.411993 10.619375 2.445694 0.000000 5.369607 7.591155 5.173499 7.541509 6.448686 6.618890 5.123981 8.863238 4.342779 9.276076 9.955731 2.846342 10.634403 11.222698 11.541367 2.450860 2.449358 11.264322 1.415639 1.413926 0.000000 4.942933 2.153206 2.829658 1.113249 3.061262 2.186234 2.938396 3.038043 4.062859 4.375719 3.205808 5.073173 5.473327 4.577581 5.553844 6.392289 5.104341 6.858897 7.479733 6.420837 7.498076 0.000000 5.042749 2.113805 3.425855 1.105190 3.380245 2.139106 3.809484 2.664192 4.591850 4.014613 2.643753 5.880860 4.997262 3.960616 4.972272 7.019729 6.283714 6.416234 8.269692 7.661581 8.556269 1.783484 0.000000 4.845968 2.155016 2.778206 3.112068 1.112317 3.048655 2.182368 3.028037 3.717673 3.164560 4.382336 4.378913 4.540072 5.442368 5.521258 5.063540 4.973708 5.278383 6.104464 6.046013 6.542563 3.895078 3.816256 0.000000 5.991647 2.117401 3.429194 3.356913 1.107357 3.859716 2.151252 2.663555 4.551634 2.661458 3.997892 4.919993 3.967063 4.949809 4.951610 5.805298 5.010366 4.704191 6.610908 5.944184 6.678290 3.717605 4.204336 1.787911 0.000000 3.005252 2.799926 2.125775 2.189968 3.044092 1.107990 3.104604 3.929015 2.822872 4.858831 4.622992 4.239044 6.116798 5.913121 6.565491 5.081850 5.115579 7.245282 6.442651 6.474698 7.046111 3.105482 2.444783 2.899316 4.147754 0.000000 2.758802 3.443310 2.112460 2.186068 3.862829 1.104942 3.355456 4.637667 2.671972 5.837634 5.019734 4.079436 7.071108 6.397095 7.308407 5.184273 4.665782 8.352756 6.477592 6.071074 6.858166 2.485653 2.499002 4.144369 4.892946 1.770156 0.000000 4.753131 2.733176 2.142402 2.855022 2.172521 2.992190 1.107717 3.879626 3.169728 4.621897 4.777555 3.436332 5.922444 6.033382 6.530694 4.704091 3.134607 6.937305 5.499929 4.250046 5.317849 2.631641 3.953730 3.092009 2.457998 3.826225 3.648836 0.000000 4.312505 3.423784 2.120905 3.817790 2.174104 3.405283 1.100866 4.614022 2.641035 5.000425 5.807904 2.526609 6.376603 7.015465 7.270604 3.432926 2.658112 7.128675 4.205137 3.618329 4.288397 4.025665 4.872227 2.487471 2.475326 3.843360 4.202298 1.785211 0.000000 7.313461 2.709599 5.019032 4.164763 2.585550 4.927170 4.087576 2.192202 6.174929 1.096057 3.449602 6.784367 2.161378 3.903060 3.427193 7.533293 7.086471 2.715309 8.430837 8.052945 8.673696 4.790962 4.543934 2.588545 2.173275 4.848187 5.988163 4.481988 4.482534 0.000000 7.088713 2.728813 5.077799 2.611250 4.173529 4.089161 4.920971 2.200266 6.389152 3.452135 1.094171 7.486418 3.937664 2.162887 3.439881 8.696380 7.616526 5.458832 9.827473 8.895913 9.922646 2.666681 2.134450 4.822809 4.529676 4.459127 4.503099 4.748427 5.969066 4.372064 0.000000 9.427183 4.629815 7.366275 4.974554 5.926759 6.426170 6.985057 3.446955 8.706090 3.904045 2.163570 9.748750 3.440063 1.096434 2.177043 10.897226 9.855025 4.730038 11.989471 11.063065 12.071400 5.088471 4.447027 6.445220 5.962650 6.607669 6.916226 6.818705 7.931056 4.999487 2.471966 0.000000 10.520309 5.360472 8.293506 6.271766 6.250699 7.609802 7.602339 3.954726 9.625917 3.439048 3.449446 10.500485 2.182096 2.183370 1.095575 11.479965 10.646725 2.767463 12.470622 11.724609 12.590000 6.590984 5.982292 6.557808 5.962325 7.617931 8.363565 7.587065 8.325490 4.331503 4.338198 2.512218 0.000000 2.949663 6.455404 3.880677 6.290142 5.464020 4.958610 4.512379 7.770687 2.708963 8.224751 8.879678 2.168658 9.618361 10.170728 10.513541 1.094852 3.433638 10.303387 2.184614 3.919833 3.447866 6.700616 7.057321 5.083970 6.127198 4.878707 5.206524 5.292841 3.958042 7.626428 8.859880 11.029722 11.580522 0.000000 4.209629 5.041727 2.871267 4.694871 4.366431 4.122990 2.838197 6.315921 2.764541 7.091274 7.126829 2.184846 8.422466 8.442933 9.028396 3.442234 1.096177 9.388533 3.918894 2.174249 3.439751 4.341825 5.718739 4.943314 4.740778 4.962036 4.270970 2.515936 2.720907 6.842958 6.896460 9.147406 10.089463 4.339032 0.000000 9.738585 5.184205 7.647188 6.535142 5.278892 7.375023 6.792230 4.202504 8.759540 2.837973 4.874881 9.393857 2.183314 4.511370 3.312556 10.006819 9.756215 1.106252 10.870015 10.659614 11.181784 7.194051 6.601944 5.075591 4.830790 7.101217 8.393568 7.175313 7.117483 2.712093 5.955627 5.428662 3.574594 9.980284 9.546836 0.000000 10.136372 5.244421 7.743682 6.650839 5.263209 7.651292 6.642219 4.240975 8.923823 2.894000 4.875938 9.387905 2.182760 4.481068 3.268387 10.110057 9.489757 1.106770 10.838386 10.283442 10.925095 7.066536 6.887422 5.373351 4.519375 7.628160 8.666773 6.783574 6.930447 2.835418 5.945583 5.380080 3.500393 10.274176 9.180923 1.780438 0.000000 10.905425 5.905933 8.652386 7.167513 6.279987 8.269034 7.750129 4.660841 9.882494 3.461463 4.882452 10.551670 2.179738 4.065197 2.655641 11.314942 10.757546 1.103435 12.174184 11.677634 12.350020 7.645982 7.128377 6.334966 5.755921 8.140976 9.212352 7.914966 8.198551 3.785641 5.952043 4.755414 2.406312 11.379456 10.393730 1.785015 1.784454 0.000000 5.237226 8.263617 5.768978 8.251487 7.065231 7.088370 5.973070 9.542572 4.695807 9.850281 10.726933 3.447552 11.220748 11.986490 12.223353 2.172625 3.918608 11.746483 1.095520 3.439625 2.180791 8.474517 9.157632 6.811664 7.430093 7.191510 7.352189 6.516266 5.107895 9.135078 10.761432 12.888014 13.271906 2.515095 5.014374 11.460473 11.506167 12.848700 0.000000 6.017942 7.220511 5.139804 7.106215 6.270214 6.522360 4.843768 8.410865 4.717520 8.944373 9.332842 3.451780 10.234263 10.568003 10.986954 3.920989 2.174446 10.979283 3.440602 1.095679 2.180411 6.756927 8.163794 6.724397 6.358249 7.242578 6.704347 4.564795 4.240867 8.515511 9.210985 11.323560 12.008950 5.015022 2.497758 11.112602 10.571915 12.010312 4.348092 0.000000 6.422062 8.583021 6.248761 8.583214 7.402229 7.702150 6.109914 9.819357 5.438220 10.169467 10.925762 3.942006 11.500524 12.165724 12.439509 3.443522 3.442650 12.060264 2.182848 2.181180 1.095669 8.502445 9.613179 7.499785 7.536882 8.134341 7.940559 6.241810 5.229814 9.531001 10.914870 13.022791 13.470789 4.354978 4.344438 11.982267 11.651818 13.144086 2.514775 2.514564 0.000000 C18H20N2S 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 0 276.27099999999984 AuxInfo=1/0/N:18,21,19,20,14,15,16,17,11,4,5,6,7,10,13,12,8,9,2,3,1/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41S1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s11;s13s14;s12;s12;s13;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6252042 0.1144562 0.1046950 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= 14535 NPrTT= 72890 LenC2= 12177 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.61D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1204.01367884827 -1204.10021425816 -0.086535409894 -1204.24762023189 -0.147405973722 -1203.78539539162 0.462224840264 -1204.24331090434 -0.457915512720 -1204.29429435682 -0.050983452473 -1204.29807284212 -0.003778485309 -1204.29829993239 -0.000227090268 -1204.29831346649 -0.000013534095 -1204.29849842849 -0.000184961999 -1204.29849742218 0.000001006302 -1204.29849910236 -0.000001680178 -1204.29849921095 -0.000000108585 -1204.29849927283 -0.000000061882 -1204.29849928422 -0.000000011390 -1204.29849928481 -0.000000000593 -1204.29849928485 -0.000000000040 -1204.29849928487 -0.000000000020 -1204.29849928 18 1.198990443721e+03 -6.129698327859e+03 2.070441086538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863202. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.50D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.47D+02 2.80D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.75D-01 5.60D-02. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.58D-04 1.16D-03. 80 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.90D-08 1.50D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.58D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.58D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.577 -14.301 215.651 -14.180 -0.432 166.930 497.981 -15.761 440.832 -52.475 -20.972 341.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.600S 2018-02-27T11:43:47.000+01:00 -88.02878 -14.05635 -14.02256 -9.98080 -9.95712 -9.95050 -9.94825 -9.94488 -9.94449 -9.93015 -9.91881 -9.91695 -9.91660 -9.91439 -9.91347 -9.90938 -9.89876 -9.89415 -9.89198 -9.88822 -9.88694 -7.63055 -5.65397 -5.64781 -5.64082 -0.90544 -0.86703 -0.78821 -0.76672 -0.72984 -0.72517 -0.69455 -0.68450 -0.68326 -0.65958 -0.63549 -0.62026 -0.60788 -0.57198 -0.55458 -0.55099 -0.53355 -0.52546 -0.49119 -0.48595 -0.47401 -0.46611 -0.44979 -0.43432 -0.42699 -0.41344 -0.40251 -0.39654 -0.39533 -0.39071 -0.38360 -0.38121 -0.37288 -0.36748 -0.36357 -0.35666 -0.35269 -0.34251 -0.33693 -0.33185 -0.32601 -0.31310 -0.31271 -0.30596 -0.30075 -0.29062 -0.28449 -0.24670 -0.23605 -0.23291 -0.21072 -0.19427 -0.16870 -0.16371 -0.08007 -0.04644 -0.03081 -0.02600 -0.01305 0.05106 0.06789 0.07069 0.07668 0.08653 0.09676 0.09784 0.10049 0.10230 0.10353 0.11143 0.11982 0.12331 0.12767 0.13270 0.13437 0.13733 0.14787 0.15001 0.15381 0.15487 0.15719 0.16400 0.16880 0.16955 0.18018 0.18604 0.19876 0.20140 0.20610 0.21062 0.21469 0.21954 0.23691 0.23891 0.25113 0.25441 0.25505 0.25679 0.25884 0.26673 0.27447 0.28208 0.28332 0.29341 0.29518 0.31108 0.31262 0.32357 0.32515 0.32987 0.33797 0.33997 0.34708 0.34860 0.35947 0.36762 0.37019 0.37206 0.37457 0.38199 0.38924 0.39106 0.39701 0.39903 0.39987 0.41455 0.41567 0.41938 0.42232 0.43214 0.43533 0.44096 0.44374 0.44844 0.45240 0.45998 0.46700 0.48807 0.49201 0.50794 0.51338 0.52136 0.53917 0.54134 0.54287 0.56911 0.58493 0.59115 0.61063 0.61606 0.61802 0.63072 0.63995 0.64253 0.65374 0.66258 0.66824 0.68756 0.70168 0.71385 0.72278 0.73789 0.74987 0.78080 0.81515 0.82725 0.83949 0.86850 0.88004 0.89985 0.90187 0.91736 0.92196 0.94710 0.95595 0.97040 0.97753 0.99240 0.99483 1.01555 1.02360 1.02801 1.05590 1.06793 1.07340 1.08649 1.08813 1.10052 1.11044 1.11776 1.13598 1.14109 1.15761 1.16563 1.17599 1.19651 1.24604 1.26462 1.27026 1.29765 1.30208 1.33031 1.34233 1.35733 1.47468 1.48112 1.53872 1.64280 5.15463 5.20974 5.22861 7.47966 22.29839 22.30906 22.48333 22.50696 22.54648 22.55824 22.56331 22.58168 22.58969 22.60166 22.63409 22.64560 22.65109 22.66981 22.67033 22.72112 22.76697 22.79668 31.49355 31.56251 191.72589 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 S N N 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 -0.037132 -0.183002 -0.036841 -0.421700 -0.396700 -0.385688 -0.402642 0.452353 -0.395660 -0.514464 -0.390018 0.416935 0.481801 -0.218372 -0.466636 -0.353546 -0.324948 -0.819761 -0.221655 -0.247423 -0.230958 0.214755 0.237705 0.221715 0.231161 0.254301 0.261714 0.221953 0.266316 0.232475 0.231335 0.217689 0.230932 0.265721 0.236162 0.227418 0.227616 0.224344 0.230259 0.230555 0.231933 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 S N N C C C C C C C C C C C C C C C C C C -0.037132 -0.183002 -0.036841 0.030759 0.056177 0.130326 0.085627 0.452353 -0.395660 -0.281989 -0.158683 0.416935 0.481801 -0.000684 -0.235704 -0.087825 -0.088786 -0.140383 0.008604 -0.016868 0.000975 0.00000 -4.34211996e-01 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