Gaussian 09 GINC-KIMIK2034 CBGUSER 000183584 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 372.64170959999973 0 1 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1638.inp" -scrdir="/scratch/" chk=000183584.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 000183584 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 35 19 19 19 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 18 18 19 19 19 20 20 20 21 21 22 23 24 24 26 25 22 26 26 16 17 23 26 16 19 20 17 18 35 11 12 27 28 13 29 30 14 31 32 15 33 34 15 16 17 21 22 36 37 38 39 40 41 23 42 24 25 25 43 44 1.7049 1.3375 1.3435 1.341 1.22 1.2132 1.3804 1.4249 1.3985 1.4823 1.4777 1.4188 1.4203 1.0258 1.5325 1.5352 1.1058 1.1092 1.5338 1.1069 1.1069 1.5028 1.1133 1.11 1.5042 1.1095 1.1155 1.3408 1.5074 1.5034 1.4061 1.4204 1.1011 1.11 1.1024 1.1054 1.1025 1.1044 1.3963 1.0975 1.3941 1.4101 1.3949 1.0938 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 23 16 16 19 17 17 18 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 15 13 13 14 5 5 8 6 6 9 9 9 21 8 8 8 36 36 37 8 8 8 39 39 40 18 18 23 2 2 18 7 7 21 22 22 25 1 1 23 3 3 3 4 4 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 19 20 20 18 35 35 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 16 16 14 17 17 8 14 14 9 15 15 21 22 22 36 37 38 37 38 38 39 40 41 40 41 41 23 42 42 18 24 24 21 25 25 25 43 43 23 24 24 4 7 44 7 44 44 119.2394 118.8357 123.5376 115.3929 125.5297 117.9073 116.2988 111.0154 110.4502 109.6609 109.9627 109.5592 106.069 110.6856 110.0317 110.2029 110.0333 109.753 106.0313 112.5418 109.3328 110.1049 109.3835 109.4071 105.8484 112.4532 109.9918 110.1905 110.4582 108.0274 105.4686 123.4219 113.6046 122.8987 123.1617 112.2936 124.3537 120.5959 122.4353 116.8985 122.5113 123.2866 114.1248 122.2052 120.1057 117.6847 111.9132 110.0021 109.9611 107.8368 109.1937 107.8237 109.903 111.6962 111.7158 107.5812 107.6763 108.094 119.656 119.0963 121.2456 119.8325 117.385 122.7825 124.9282 113.3316 121.7371 118.7349 121.035 120.2298 120.0348 120.5652 119.3999 103.9782 104.7407 113.8642 101.5214 113.9783 117.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 19 19 20 20 16 16 16 20 20 20 16 16 16 19 19 19 18 18 35 35 17 17 35 35 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 31 31 32 32 11 11 33 33 34 34 12 12 16 16 12 12 15 15 13 13 14 14 9 9 22 22 9 9 21 21 18 18 42 42 2 2 18 18 7 7 21 21 22 22 43 43 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 26 26 26 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 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 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 21 25 3 4 44 5 14 5 14 36 37 38 36 37 38 39 40 41 39 40 41 6 15 6 15 21 22 21 22 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 5 8 5 8 6 9 6 9 23 42 23 42 2 24 2 24 7 25 7 25 25 43 25 43 1 24 1 24 1 23 1 23 -7.7481 172.8888 97.8136 -154.2151 -29.4202 -6.1607 176.8165 -168.3784 14.5988 -107.2953 12.5582 131.163 56.3381 176.1915 -65.2036 -149.0253 -29.6986 91.5163 48.2009 167.5276 -71.2575 -3.3018 179.8001 -177.1594 5.9425 5.6985 -175.081 179.6441 -1.1353 60.0444 -61.7866 -178.3624 -177.7071 60.4618 -56.114 -61.1602 177.0087 60.4329 -43.3654 -165.1305 78.9814 -165.8967 72.3382 -43.5499 77.899 -43.8661 -159.7542 -44.847 -168.4057 75.7337 76.9831 -46.5756 -162.4361 -166.7047 69.7366 -46.1239 13.2937 -163.6378 135.0301 -41.9015 -109.4458 73.6226 14.9442 -169.8849 138.2426 -46.5865 -106.8741 68.2967 1.2856 -173.3006 177.9365 3.3504 93.0393 -89.9971 -83.9106 93.053 -55.4169 121.4539 119.6862 -63.443 179.9559 0.4652 0.7174 -178.7733 0.4603 -179.467 179.7155 -0.2118 179.997 -0.6907 -0.5236 178.7887 179.7257 -0.07 -0.3453 179.8589 -0.4409 179.5077 -179.8269 0.1217 -179.6625 0.3892 0.1349 -179.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15798 LenP2D= 48575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.56D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00370 0.00574 0.00609 0.00751 0.00882 0.01041 0.01124 0.01236 0.01354 0.01439 0.01462 0.01592 0.01746 0.01769 0.01839 0.01977 0.02015 0.02046 0.02051 0.02090 0.02127 0.02162 0.02300 0.02675 0.03063 0.04019 0.04207 0.04256 0.04907 0.05124 0.05216 0.05494 0.05664 0.05966 0.07266 0.07315 0.07365 0.07521 0.07555 0.07894 0.07929 0.09404 0.09573 0.09653 0.10322 0.11943 0.12162 0.15631 0.15901 0.15952 0.15989 0.16001 0.16003 0.16020 0.16054 0.16088 0.16184 0.16816 0.18585 0.19384 0.20739 0.23219 0.23383 0.23559 0.23913 0.24195 0.24254 0.24598 0.24710 0.24808 0.24864 0.24987 0.25007 0.25015 0.25079 0.25245 0.25954 0.27245 0.28151 0.28319 0.28496 0.30760 0.31323 0.31656 0.31815 0.32098 0.32237 0.32557 0.32605 0.32638 0.32675 0.32698 0.32934 0.32941 0.32972 0.33049 0.33112 0.33215 0.33411 0.33472 0.33560 0.33932 0.34354 0.34498 0.35011 0.37516 0.40329 0.40663 0.42262 0.42511 0.43228 0.43466 0.45031 0.45721 0.46215 0.46563 0.49387 0.51621 0.52169 0.54593 0.58307 0.62888 0.90570 0.96885 1.01470 RFO step: Lambda=-1.85508624D-07. 1 2 0.00095706 0.00000051 0.00000036 0.00000007 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 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 3.40814 2.68130 2.71254 2.65791 2.40245 2.40475 2.68023 2.66000 2.64193 2.79215 2.78819 2.64986 2.66463 1.94161 2.91322 2.91505 2.08978 2.09230 2.91348 2.09564 2.08927 2.89009 2.09192 2.10162 2.88757 2.08982 2.09309 2.59420 2.86981 2.84943 2.68553 2.67956 2.09210 2.07943 2.08510 2.08919 2.08089 2.09339 2.66714 2.06413 2.63756 2.67257 2.65988 2.06415 2.08786 2.06486 2.07658 2.16533 2.02440 2.21061 2.06069 2.01127 1.92250 1.93913 1.90700 1.91416 1.90920 1.87098 1.92493 1.90846 1.93225 1.92031 1.91094 1.86612 1.98027 1.92713 1.91748 1.88472 1.90052 1.84874 1.97880 1.93386 1.92620 1.90027 1.88731 1.83094 2.14058 1.94874 2.18515 2.12270 1.95672 2.20055 2.13449 2.08958 2.05831 2.12199 2.08979 2.07076 2.18080 2.06027 2.04193 1.92613 1.89182 1.92166 1.90460 1.90605 1.91346 1.91824 1.92717 1.93277 1.89674 1.88855 1.89954 2.09293 2.05591 2.13356 2.05062 2.07108 2.16145 2.14011 2.02638 2.11630 2.06544 2.10069 2.11703 2.10849 2.08684 2.08784 1.85798 1.93276 1.88780 1.85358 1.92523 2.00143 -0.39531 2.77624 1.47391 -2.79905 -0.66822 -0.05834 3.03990 -2.99538 0.10285 -1.93308 0.15173 2.24469 1.02020 3.10500 -1.08522 -2.34561 -0.25331 1.85189 0.99498 3.08728 -1.09070 -0.04081 3.13939 3.14065 0.03767 -0.02264 3.09738 3.08006 -0.08311 1.07481 -1.03904 -3.09068 -3.08367 1.08566 -0.96597 -1.02287 -3.13672 1.09483 -0.77606 -2.89456 1.35580 -2.91553 1.24916 -0.78366 1.32029 -0.79821 -2.83103 -0.81615 -2.95890 1.30400 1.29062 -0.85212 -2.87241 -2.94648 1.19396 -0.82632 0.23642 -2.77028 2.37851 -0.62819 -1.90484 1.37165 0.27363 -2.94912 2.43483 -0.78792 -1.86817 1.19226 0.02420 -3.02433 3.01223 -0.03630 1.42700 -1.67239 -1.57557 1.60823 -0.36075 2.74296 2.69532 -0.48416 -3.12881 0.05446 0.03415 -3.06577 -0.00806 -3.14008 3.11369 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0.00007 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00008 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00005 -0.00005 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00002 -0.00012 -0.00005 -0.00004 0.00003 0.00019 -0.00006 -0.00012 0.00010 0.00001 -0.00006 0.00006 -0.00008 -0.00004 -0.00001 0.00008 -0.00004 -0.00007 0.00007 -0.00003 0.00003 -0.00008 0.00015 0.00002 0.00001 -0.00015 -0.00011 0.00001 0.00001 0.00004 0.00011 -0.00006 0.00008 0.00006 -0.00019 0.00000 0.00009 -0.00009 -0.00011 0.00014 -0.00007 0.00008 0.00003 -0.00013 0.00016 -0.00010 -0.00006 0.00009 -0.00002 -0.00010 -0.00004 0.00008 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00010 -0.00009 -0.00005 0.00007 -0.00001 -0.00007 -0.00005 0.00012 -0.00015 0.00007 0.00007 -0.00011 0.00007 0.00004 0.00000 -0.00003 0.00003 -0.00008 0.00000 0.00008 -0.00007 0.00002 0.00005 -0.00146 -0.00127 0.00053 0.00040 0.00040 -0.00018 -0.00096 0.00012 -0.00066 0.00124 0.00123 0.00115 0.00096 0.00095 0.00086 -0.00083 -0.00087 -0.00095 -0.00053 -0.00057 -0.00065 -0.00009 0.00031 -0.00040 -0.00001 -0.00018 -0.00012 0.00013 0.00019 -0.00008 -0.00003 -0.00002 0.00007 0.00012 0.00013 -0.00001 0.00004 0.00005 0.00052 0.00053 0.00067 0.00040 0.00041 0.00055 0.00046 0.00047 0.00061 -0.00026 -0.00024 -0.00018 -0.00021 -0.00019 -0.00013 -0.00025 -0.00023 -0.00017 -0.00063 -0.00025 -0.00069 -0.00032 -0.00085 -0.00048 0.00021 0.00032 0.00017 0.00028 0.00018 0.00029 0.00024 0.00011 -0.00016 -0.00029 -0.00033 0.00043 0.00003 0.00079 0.00018 -0.00021 0.00030 -0.00009 -0.00001 -0.00029 -0.00007 -0.00034 -0.00006 -0.00002 -0.00001 0.00003 0.00029 0.00009 0.00058 0.00038 0.00001 0.00009 -0.00003 0.00005 -0.00025 -0.00027 -0.00007 -0.00009 0.00003 0.00005 -0.00004 -0.00002 3.40823 2.68135 2.71248 2.65799 2.40243 2.40473 2.68025 2.65982 2.64200 2.79215 2.78823 2.64987 2.66470 1.94160 2.91319 2.91507 2.08978 2.09231 2.91351 2.09565 2.08928 2.89001 2.09196 2.10161 2.88759 2.08984 2.09307 2.59415 2.86986 2.84938 2.68557 2.67959 2.09207 2.07944 2.08510 2.08918 2.08090 2.09339 2.66715 2.06412 2.63756 2.67250 2.65989 2.06414 2.08788 2.06474 2.07654 2.16529 2.02443 2.21080 2.06063 2.01115 1.92260 1.93914 1.90693 1.91422 1.90912 1.87094 1.92492 1.90854 1.93220 1.92024 1.91101 1.86609 1.98030 1.92705 1.91764 1.88474 1.90053 1.84859 1.97869 1.93387 1.92621 1.90031 1.88742 1.83088 2.14066 1.94880 2.18496 2.12270 1.95681 2.20046 2.13438 2.08972 2.05825 2.12208 2.08982 2.07063 2.18096 2.06017 2.04187 1.92622 1.89179 1.92156 1.90456 1.90613 1.91345 1.91822 1.92719 1.93279 1.89670 1.88865 1.89945 2.09287 2.05598 2.13356 2.05055 2.07103 2.16156 2.13996 2.02646 2.11637 2.06534 2.10076 2.11708 2.10849 2.08681 2.08787 1.85790 1.93276 1.88787 1.85351 1.92524 2.00148 -0.39677 2.77497 1.47444 -2.79865 -0.66782 -0.05852 3.03894 -2.99526 0.10220 -1.93184 0.15296 2.24583 1.02115 3.10595 -1.08436 -2.34644 -0.25417 1.85094 0.99445 3.08672 -1.09136 -0.04090 3.13970 3.14025 0.03766 -0.02282 3.09726 3.08019 -0.08292 1.07474 -1.03908 -3.09070 -3.08359 1.08578 -0.96584 -1.02287 -3.13669 1.09488 -0.77554 -2.89403 1.35647 -2.91513 1.24957 -0.78312 1.32075 -0.79774 -2.83043 -0.81641 -2.95914 1.30382 1.29041 -0.85231 -2.87254 -2.94672 1.19374 -0.82649 0.23580 -2.77053 2.37782 -0.62851 -1.90569 1.37117 0.27384 -2.94880 2.43501 -0.78764 -1.86799 1.19255 0.02444 -3.02422 3.01206 -0.03659 1.42667 -1.67196 -1.57554 1.60901 -0.36057 2.74275 2.69562 -0.48424 -3.12883 0.05417 0.03408 -3.06611 -0.00812 -3.14010 3.11368 -0.01829 -3.13974 -0.02981 -0.04145 3.06847 -3.13502 0.01214 -0.00315 -3.13918 -0.02661 3.11950 -3.13850 0.00761 -3.12836 0.00877 0.00761 -3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000023 0.004019 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.460503e-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 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 18 18 19 19 19 20 20 20 21 21 22 23 24 24 26 25 22 26 26 16 17 23 26 16 19 20 17 18 35 11 12 27 28 13 29 30 14 31 32 15 33 34 15 16 17 21 22 36 37 38 39 40 41 23 42 24 25 25 43 44 1.8035 1.4189 1.4354 1.4065 1.2713 1.2725 1.4183 1.4076 1.3981 1.4775 1.4754 1.4022 1.4101 1.0275 1.5416 1.5426 1.1059 1.1072 1.5417 1.109 1.1056 1.5294 1.107 1.1121 1.528 1.1059 1.1076 1.3728 1.5186 1.5079 1.4211 1.418 1.1071 1.1004 1.1034 1.1056 1.1012 1.1078 1.4114 1.0923 1.3957 1.4143 1.4075 1.0923 1.1048 -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 = -0.0001|-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 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 23 16 16 19 17 17 18 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 15 13 13 14 5 5 8 6 6 9 9 9 21 8 8 8 36 36 37 8 8 8 39 39 40 18 18 23 2 2 18 7 7 21 22 22 25 1 1 23 3 3 3 4 4 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 19 20 20 18 35 35 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 16 16 14 17 17 8 14 14 9 15 15 21 22 22 36 37 38 37 38 38 39 40 41 40 41 41 23 42 42 18 24 24 21 25 25 25 43 43 23 24 24 4 7 44 7 44 44 118.3079 118.9795 124.0642 115.9893 126.6583 118.0688 115.2372 110.151 111.104 109.2628 109.6734 109.3892 107.1993 110.2902 109.3467 110.7096 110.0256 109.489 106.921 113.4613 110.4162 109.8638 107.9864 108.8918 105.9247 113.377 110.8021 110.3632 108.8772 108.1351 104.9051 122.646 111.6543 125.1996 121.6217 112.1117 126.0823 122.2971 119.7239 117.9327 121.5813 119.7361 118.6459 124.9504 118.0448 116.9939 110.3592 108.393 110.1028 109.1253 109.2085 109.633 109.907 110.4187 110.7393 108.675 108.2059 108.8354 119.9158 117.7948 122.2442 117.4917 118.6644 123.8417 122.6191 116.1033 121.2549 118.3412 120.3609 121.2972 120.8078 119.5671 119.6246 106.4543 110.7392 108.1628 106.2023 110.3074 114.6738 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 26 26 23 23 23 19 19 20 20 16 16 16 20 20 20 16 16 16 19 19 19 18 18 35 35 17 17 35 35 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 31 31 32 32 11 11 33 33 34 34 12 12 16 16 12 12 15 15 13 13 14 14 9 9 22 22 9 9 21 21 18 18 42 42 2 2 18 18 7 7 21 21 22 22 43 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 23 23 26 26 26 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 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 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 21 25 3 4 44 5 14 5 14 36 37 38 36 37 38 39 40 41 39 40 41 6 15 6 15 21 22 21 22 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 5 8 5 8 6 9 6 9 23 42 23 42 2 24 2 24 7 25 7 25 25 43 25 43 1 24 1 24 1 23 1 -22.6497 159.0669 84.4488 -160.3735 -38.2863 -3.3427 174.1732 -171.6228 5.8931 -110.7575 8.6933 128.6111 58.4529 177.9036 -62.1786 -134.3937 -14.5133 106.1056 57.0079 176.8883 -62.4928 -2.3384 179.874 179.9461 2.1585 -1.2973 177.4667 176.4742 -4.7618 61.5822 -59.5327 -177.0826 -176.6811 62.204 -55.3459 -58.606 -179.7209 62.7292 -44.4649 -165.8461 77.6819 -167.0474 71.5714 -44.9006 75.6469 -45.7343 -162.2063 -46.7622 -169.5324 74.7137 73.9472 -48.8231 -164.577 -168.8206 68.4091 -47.3448 13.546 -158.7252 136.2786 -35.9926 -109.1391 78.5897 15.678 -168.972 139.5056 -45.1443 -107.0385 68.3115 1.3864 -173.2812 172.5878 -2.0799 81.7612 -95.8209 -90.2733 92.1446 -20.6696 157.1598 154.4304 -27.7402 -179.2678 3.1202 1.9564 -175.6557 -0.4618 -179.9132 178.4014 -1.05 -179.9103 -1.7135 -2.408 175.7888 -179.624 0.6905 -0.1787 -179.8641 -1.5104 178.7498 -179.8191 0.441 -179.2437 0.4994 0.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.64170959999973 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.029461 0.000000 4.815535 6.874887 0.000000 4.507630 7.452936 2.115136 0.000000 8.543066 5.284152 8.156855 8.392407 0.000000 6.772245 5.011660 4.636558 5.625942 4.084190 0.000000 2.817883 5.468171 2.193042 2.142885 7.446321 4.779957 0.000000 8.230412 3.887164 8.665134 9.150167 2.276163 4.755386 7.721891 0.000000 5.958398 2.799063 5.591635 6.478671 3.747253 2.309788 4.933757 3.282095 0.000000 11.167574 7.418594 9.484719 10.568518 4.522857 4.961225 9.644892 4.736713 5.246695 0.000000 10.542479 6.954510 8.699503 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9.999725 2.300878 6.209611 8.311162 2.102381 4.258693 6.260556 6.896229 4.797629 6.435739 4.028613 4.962208 2.514324 5.060887 4.873981 1.100387 3.424082 6.163345 4.592102 6.975806 5.639817 6.763694 8.760446 6.934661 6.469925 6.958960 7.965498 4.493292 4.934559 7.052546 6.891699 3.402362 1.798547 0.000000 7.511290 2.493409 8.999642 9.886932 3.628305 6.321192 7.938637 2.126329 4.061364 6.941470 7.260000 5.483293 6.733545 4.546788 5.260515 3.251584 5.152768 4.461479 1.103388 2.795797 5.852692 3.822806 6.528825 4.793273 6.095331 8.622228 7.625753 7.356585 7.091713 8.359677 5.496969 5.375787 7.103421 7.373103 3.111780 1.801918 1.801169 0.000000 8.053291 3.083796 8.560250 9.964588 4.406941 5.574428 7.986705 2.123680 3.621204 5.896446 5.802582 4.650656 5.444261 3.803327 4.266947 3.324058 4.402008 4.370327 2.754575 1.105552 5.719364 4.158982 6.630059 5.333280 6.477683 8.596030 6.511406 6.607662 5.320198 6.862477 5.148554 4.241609 5.560477 6.353754 2.743720 3.106413 3.754062 2.589901 0.000000 8.889443 4.180090 8.315396 9.952708 3.927965 4.757064 8.216011 2.126769 3.406242 4.189675 4.048358 3.099793 3.898353 2.449266 2.938260 2.660085 3.588841 4.584112 3.442597 1.101158 5.791239 4.911980 6.965807 6.246496 7.168302 8.547439 4.794222 4.987118 3.552051 5.107909 3.830316 2.680616 4.125817 4.882658 2.717127 3.785578 4.224670 3.771946 1.792877 0.000000 9.705588 4.595270 9.858562 11.324871 4.243044 6.383726 9.475162 2.135812 4.710616 5.167902 5.416052 3.828131 5.511080 3.578202 4.481388 3.179165 5.147079 5.741600 2.809346 1.107773 7.087526 5.700391 8.133060 6.946518 8.082122 9.935858 5.537045 5.978291 4.883146 6.473127 4.181543 3.128285 5.865936 6.445764 3.789276 2.622737 3.777572 3.222213 1.792953 1.796485 0.000000 5.001608 4.577844 2.564010 4.049860 5.765282 2.098626 2.772310 5.913716 2.745395 7.017030 6.359437 6.707451 4.838388 5.277658 4.235284 5.486158 2.754499 2.158786 6.705998 6.303120 1.092289 3.404498 2.197758 3.933082 3.461886 2.648525 8.105144 6.945990 6.704937 6.929341 7.257110 7.314301 4.558517 4.766113 3.751178 7.764455 6.684924 6.537531 6.180350 5.938819 7.403407 0.000000 2.934511 2.645819 6.523324 6.727483 6.709502 6.353269 4.586175 5.923371 4.588492 9.791048 9.518460 8.736420 8.340211 7.285465 7.067511 6.480604 5.911494 3.462555 5.663042 6.289374 3.934471 2.163878 3.439200 1.092303 2.184418 5.804991 10.755378 10.008762 9.474733 10.442558 9.036945 8.924903 8.225666 8.719874 4.596119 6.564425 5.788194 4.765909 5.551992 6.717078 7.171769 5.024791 0.000000 4.785728 6.252750 2.066355 2.068234 7.234297 4.080899 2.121440 7.865550 4.880134 8.851461 8.325211 8.626556 6.792782 7.249361 6.285396 7.306681 4.892117 4.056645 8.428387 8.491874 2.764103 4.930335 2.656678 4.911195 3.909997 1.104850 9.951333 8.541187 8.844218 8.769770 9.002029 9.377352 6.613145 6.411350 5.812181 9.527923 8.163216 8.235734 8.375277 8.227611 9.584600 2.425062 5.904510 0.000000 0.2889372 0.1005917 0.0791470 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 289 289 289 289 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15710 LenP2D= 48279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 286 286 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1751.24189987874 -1751.07535370987 0.166546168869 -1751.50772572873 -0.432372018860 -1751.59535467742 -0.087628948689 -1751.71451871880 -0.119164041379 -1751.72035202285 -0.005833304047 -1751.72175583027 -0.001403807420 -1751.72203990644 -0.000284076177 -1751.72206661756 -0.000026711118 -1751.72222095093 -0.000154333372 -1751.72222512514 -0.000004174210 -1751.72222194573 0.000003179411 -1751.72222748750 -0.000005541771 -1751.72222763972 -0.000000152217 -1751.72222764873 -0.000000009006 -1751.72222764898 -0.000000000249 -1751.72222764906 -0.000000000082 -1751.72222764899 0.000000000071 -1751.72222765 18 1.745979108133e+03 -9.273458769927e+03 3.199658985018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. -2.79559082e+00 -1.81788843e+00 6.97204199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 9 9 9 8 8 8 7 7 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 0.047965339 -0.011164464 -0.007201424 -0.044977157 -0.042414041 0.001687240 -0.014826247 0.028241038 0.065569399 0.037055792 0.035603926 -0.042996759 0.010337545 0.042752100 -0.057266797 0.033657416 0.067020774 0.001221100 -0.004992843 0.002662472 -0.010095173 -0.006105979 -0.012181438 0.001425561 0.002682446 -0.001724043 -0.002306028 -0.007347858 0.004481340 0.000235536 -0.002941321 0.002365908 0.007060034 -0.011934415 0.002324432 -0.002419364 -0.001037235 0.012708238 0.007781542 -0.010175255 -0.014355362 -0.013118087 0.015919694 0.006706323 0.011978282 0.001145192 -0.034498318 0.044626938 -0.029861812 -0.072591438 -0.003666688 -0.009748958 -0.003993881 0.000629715 0.006142983 0.006660081 -0.002564528 0.003919992 -0.001174099 0.000328088 0.002541046 0.012193400 0.001818651 0.030501958 0.038388725 -0.000505861 -0.000549275 -0.014527002 -0.001121400 0.000210705 -0.002031512 -0.000167323 -0.035641481 0.006289379 0.005628060 -0.006763736 -0.039330882 -0.013911850 -0.000432402 -0.000573276 -0.000074973 0.001618349 -0.000997417 0.000428083 -0.000112505 -0.001923317 -0.000958415 0.000459768 -0.000060092 -0.000290150 0.002288359 -0.002007031 0.002127660 -0.001091190 -0.000411855 -0.000160627 0.000413953 0.000009350 -0.001684187 -0.000165021 -0.003462300 0.001536453 0.000537257 0.003166222 -0.000582391 -0.003859710 -0.002383159 0.000544369 -0.002874045 -0.000983608 0.006698923 0.000581484 -0.002337174 0.001664630 0.000743536 0.000162120 -0.000927437 0.000125514 0.002024008 -0.001064604 -0.002774609 -0.001170975 -0.000922520 -0.001000893 -0.006878966 0.000468184 -0.002557402 -0.000110587 0.000221831 0.002923021 -0.000473598 0.000326306 0.072591438 0.018344890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1751.76421561373 -1751.76423156062 -0.000015946898 -1751.76423134253 0.000000218094 -1751.76423164697 -0.000000304443 -1751.76423167238 -0.000000025409 -1751.76423168417 -0.000000011785 -1751.76423168491 -0.000000000747 -1751.76423168490 0.000000000013 -1751.76423168492 -0.000000000022 -1751.76423168 9 1.744523717970e+03 -9.223350424184e+03 3.175441046683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719272 -24.308852 -24.295284 -24.285858 -18.839028 -18.755511 -18.752576 -14.062549 -14.061136 -10.124521 -10.025906 -10.020371 -10.016473 -10.007976 -9.992901 -9.990156 -9.954869 -9.950311 -9.945473 -9.939519 -9.938073 -9.937124 -9.921181 -9.906963 -9.906549 -9.904830 -9.198055 -7.024383 -7.009955 -7.009251 -1.157774 -1.134766 -1.095695 -1.020692 -0.971443 -0.965459 -0.886902 -0.875439 -0.833746 -0.788135 -0.779954 -0.724906 -0.717732 -0.703869 -0.693360 -0.678119 -0.658149 -0.652353 -0.614824 -0.594902 -0.580248 -0.578519 -0.555175 -0.550106 -0.521028 -0.513861 -0.504971 -0.500087 -0.494969 -0.491788 -0.471750 -0.465711 -0.445621 -0.442442 -0.432217 -0.426353 -0.420886 -0.415073 -0.411861 -0.402913 -0.396921 -0.392594 -0.390291 -0.383113 -0.379444 -0.374420 -0.371487 -0.370614 -0.366331 -0.361949 -0.360323 -0.353540 -0.352234 -0.348609 -0.346413 -0.341874 -0.336213 -0.323998 -0.317410 -0.316989 -0.297897 -0.295438 -0.292904 -0.280413 -0.271955 -0.248635 -0.244562 -0.230975 -0.224511 -0.217646 -0.211305 -0.096015 -0.067230 -0.054650 -0.045662 -0.039209 0.006578 0.012102 0.034524 0.044082 0.054774 0.063369 0.066604 0.073948 0.079995 0.083288 0.091595 0.094187 0.101645 0.106765 0.110634 0.113081 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22400 0.97487 1.00981 1.09450 0.92220 1.78264 1.80250 1.80207 0.22878 0.22712 0.22759 0.66861 0.92279 0.91242 0.56939 0.92602 0.94795 1.13097 0.86134 1.02241 0.92706 1.25752 1.27360 1.38627 0.42638 0.43377 0.49846 1.13104 0.86128 1.02857 0.91961 1.37097 1.39758 1.13524 0.48778 0.50178 0.35281 1.13103 0.86127 1.03143 0.90792 1.16315 1.33858 1.40908 0.35844 0.45420 0.50133 1.13254 0.85915 0.97528 0.86698 1.04539 1.24378 1.07938 0.37683 0.39870 0.25042 1.13251 0.85918 0.97104 0.87076 1.24451 1.08725 1.04769 0.37132 0.30623 0.37174 1.13230 0.85933 0.94812 0.88760 1.16081 0.99063 1.29815 0.35379 0.13274 0.45529 1.15924 0.83107 0.82262 0.69624 1.14992 0.95408 0.95790 0.43129 0.06117 0.09464 1.15910 0.83108 0.81893 0.77457 0.96798 1.03649 1.12468 0.15054 0.21706 0.39298 1.17428 0.81427 0.72233 0.63053 0.90835 0.88345 0.86923 0.18624 0.13942 0.08086 1.17428 0.81425 0.72141 0.63285 0.85691 0.92196 0.88200 0.07033 0.22212 0.12347 1.17426 0.81414 0.72329 0.66276 0.84897 0.89673 0.92814 0.10244 0.14530 0.21437 1.17424 0.81418 0.72223 0.64865 0.88436 0.90717 0.88814 0.07974 0.18308 0.18106 1.17440 0.81378 0.74808 0.47987 0.90726 0.82252 0.83804 -0.03525 0.13246 -0.01821 1.17439 0.81379 0.74620 0.49674 0.87872 0.83100 0.86796 -0.05394 0.12240 0.04658 1.17451 0.81383 0.78136 0.33493 0.74931 0.84927 0.89270 0.20919 0.05938 0.09771 1.17452 0.81382 0.78621 0.31437 0.91813 0.80811 0.75981 0.09136 0.07760 0.14766 1.17431 0.81407 0.76062 0.31066 0.84308 0.90966 0.84576 -0.09875 -0.06693 0.15403 1.17424 0.81436 0.73236 0.70507 0.94849 0.90626 0.83780 0.19739 0.16972 0.12354 1.17424 0.81438 0.73174 0.71260 0.95065 0.91680 0.82315 0.21710 0.17224 0.11099 1.17426 0.81402 0.74473 0.57686 0.88258 0.93339 0.83699 0.02098 0.23949 0.23167 1.17443 0.81386 0.76954 0.35949 0.82299 0.80438 0.88356 0.02443 0.06164 0.17833 1.17439 0.81393 0.76781 0.29882 0.85138 0.84381 0.85194 -0.06598 -0.16363 0.09958 1.17430 0.81410 0.74916 0.53208 0.89350 0.92628 0.82651 0.02157 0.16284 0.22064 1.17438 0.81398 0.73319 0.73157 0.78640 0.91271 0.86782 -0.01677 0.11262 0.22017 1.17476 0.81403 0.80706 0.42009 0.79370 0.76885 0.79481 0.09663 0.08793 0.09108 0.51440 0.27228 0.51252 0.26732 0.51379 0.28673 0.51428 0.26726 0.50991 0.22468 0.51033 0.27222 0.51057 0.24803 0.50777 0.24444 0.48378 0.14230 0.50983 0.26581 0.50316 0.21562 0.50990 0.24322 0.50957 0.24524 0.50955 0.23290 0.50983 0.25412 0.49579 0.14520 0.50433 0.21099 0.51051 0.26518 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 Cl F F F O O O N N 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 0.012904 -0.217782 -0.186660 -0.156411 -0.228447 -0.262230 -0.218770 -0.158184 -0.473423 -0.408953 -0.419582 -0.510409 -0.482865 0.137040 0.076162 0.037811 0.108402 0.353512 -0.609219 -0.623887 -0.454976 0.107344 0.527954 -0.320990 -0.336059 0.151069 0.213318 0.220160 0.199489 0.218461 0.265411 0.217449 0.241406 0.247787 0.373918 0.224363 0.281217 0.246876 0.245192 0.257558 0.236051 0.359007 0.284680 0.224306 0.00000 -2.73955875e+00 -1.96409576e+00 5.06128585e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9633 -4.9922 0.1286 8.5689 -164.6259 -149.7612 -166.0585 -0.0990 -16.6649 -0.1276 -4.4774 10.3873 -5.9100 -0.0990 -16.6649 -0.1276 -326.1871 9.3688 13.8732 -70.1282 -42.5357 -1.1838 -27.3889 -4.0375 -28.3910 -30.4992 -12205.4707 -2850.0598 -1507.4567 -311.4811 -30.0344 -85.5914 -678.9620 103.9781 -667.2063 -2404.1491 -2256.5752 -719.3465 -231.6617 0.3112 -33.8248 0 -1751.7642317 5.753E-9 3.021E-5 -3.3288087,7.7227155,-4.3939068,-0.0736168,-12.3899287,-0.0948845 C01 [X(C17H18Cl1F3N2O3)] -2.7395587 -1.9640958 0.0506129 @ 0.000020173 -0.000008413 -0.000006563 -0.000015583 -0.000009243 -0.000000435 0.000018622 -0.000006721 0.000000564 0.000027464 -0.000003257 0.000015814 -0.000017248 -0.000051706 0.000027755 -0.000046618 -0.000023224 0.000022731 -0.000002019 0.000105604 0.000078040 0.000025445 -0.000040483 -0.000013554 -0.000042353 -0.000012376 -0.000016232 -0.000000200 -0.000007003 0.000014586 -0.000016272 0.000004617 -0.000016994 0.000044687 0.000004054 0.000012406 0.000011563 0.000004558 -0.000010267 -0.000080224 -0.000022985 0.000083725 0.000027691 -0.000022904 -0.000036179 0.000080061 0.000122886 -0.000060820 -0.000018652 0.000051752 -0.000013354 -0.000000324 -0.000002236 0.000012658 -0.000034900 -0.000017304 -0.000004881 0.000006591 -0.000015712 -0.000000246 0.000046202 0.000021196 0.000041497 0.000027892 0.000031566 0.000003252 0.000000744 -0.000059151 -0.000057074 -0.000000890 -0.000045972 -0.000012053 -0.000022338 0.000052769 0.000009164 -0.000041390 -0.000115831 -0.000041254 0.000000026 0.000008383 0.000002052 0.000002737 0.000002835 -0.000002495 0.000007057 -0.000003474 0.000005824 -0.000008448 -0.000002993 0.000004300 -0.000017001 0.000001377 -0.000003416 -0.000001742 -0.000005482 -0.000022198 0.000004934 0.000009200 0.000004028 -0.000000774 -0.000000952 0.000012782 0.000006627 -0.000007562 0.000007882 0.000004331 0.000017247 -0.000014258 0.000008663 0.000006109 -0.000005340 0.000001482 0.000009564 0.000002916 -0.000000478 0.000012180 -0.000008832 0.000003915 -0.000003912 0.000005411 -0.000014028 0.000015182 0.000004190 0.000010835 -0.000000043 -0.000021181 0.000000298 0.000005532 -0.000002514 -0.000006562 0.000002330 -0.000001437 372.64170959999973 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000183584 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H18ClF3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.64170959999973 0 1 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2588.inp" -scrdir="/scratch/" chk=000183584-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 000183584 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 35 19 19 19 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000056 0.082322 0.025677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2551.6214922496 304 708 304 101 101 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 44 44 44 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 0 372.64170959999973 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200328 0.000000 5.271544 6.836287 0.000000 4.713709 7.685545 2.276488 0.000000 8.643739 4.463853 8.246118 9.246866 0.000000 6.955390 5.001776 4.107185 5.862230 4.765963 0.000000 2.974992 5.604304 2.339395 2.250442 7.897779 4.865950 0.000000 8.307218 3.301805 8.467290 9.706230 2.338834 5.049557 7.959904 0.000000 6.064312 2.735961 5.286519 6.654182 3.552830 2.335524 4.990101 3.183795 0.000000 11.366200 7.404831 9.057323 10.770980 4.416178 5.002354 9.764730 4.822030 5.342336 0.000000 10.889468 7.275069 8.200760 10.108186 5.159618 4.303755 9.120378 5.186535 5.002342 1.541609 0.000000 10.589755 6.232920 9.009633 10.592908 3.186188 4.913250 9.344792 3.376128 4.566220 1.542578 2.528747 0.000000 9.486731 6.309857 6.683934 8.568787 4.670540 2.768549 7.603836 4.817643 3.784304 2.530207 1.541745 2.999162 0.000000 9.063234 4.865495 7.672880 9.199872 2.416001 3.653979 7.857874 2.499981 3.043053 2.568468 2.891483 1.529367 2.533599 0.000000 8.481361 4.910683 6.489264 8.171166 3.336838 2.407584 6.940274 3.417319 2.503432 2.911353 2.565420 2.547287 1.528037 1.372793 0.000000 8.533153 4.001083 8.019859 9.267672 1.271321 4.336191 7.766150 1.398052 2.960969 3.876601 4.400950 2.521764 3.966593 1.518637 2.567930 0.000000 7.050760 4.126232 5.120603 6.741512 3.725870 1.272540 5.434148 3.783130 1.402246 4.388007 3.894210 3.972756 2.518547 2.568346 1.507855 3.136622 0.000000 4.657701 2.425146 4.541064 5.642785 4.553737 2.911284 3.769446 4.206865 1.410063 6.724148 6.318074 5.964912 5.000288 4.437289 3.850621 4.164378 2.513082 0.000000 8.274132 3.251974 9.242494 10.213648 2.802524 6.175788 8.393069 1.477540 4.097816 6.123763 6.624155 4.620641 6.239833 3.860528 4.791371 2.477761 4.954250 4.783709 0.000000 8.708775 3.684585 8.761320 10.218992 3.698595 5.367764 8.375713 1.475449 3.616578 4.923802 5.009481 3.611587 4.820152 2.941239 3.658167 2.538165 4.130698 4.644695 2.504131 0.000000 4.125470 3.709667 3.168023 4.253193 5.611660 2.831663 2.482293 5.560455 2.510731 7.440781 6.886174 6.911543 5.423618 5.407973 4.561416 5.340122 3.061748 1.421122 6.166058 5.981777 0.000000 4.072510 1.418880 5.505077 6.278122 4.954023 4.314661 4.185659 4.259315 2.424665 7.675101 7.378814 6.706192 6.185371 5.215812 4.910469 4.596921 3.759703 1.417965 4.438786 4.679600 2.420642 0.000000 2.804538 4.188066 3.120462 3.560144 6.720733 4.192719 1.418315 6.619027 3.776394 8.844973 8.290037 8.267764 6.825138 6.750110 5.961808 6.532747 4.468211 2.451991 7.009435 7.042794 1.411390 2.769246 0.000000 2.781918 2.420989 5.508919 5.870529 6.190016 5.324486 3.702768 5.569127 3.734625 9.042160 8.702473 8.095207 7.448371 6.598960 6.237826 5.943789 4.984529 2.482544 5.549929 5.968438 2.842395 1.395735 2.439126 0.000000 1.803508 3.701591 4.455476 4.562124 6.980275 5.270373 2.403514 6.633813 4.261311 9.567427 9.107980 8.795733 7.724660 7.268102 6.683856 6.798349 5.268894 2.854250 6.759875 7.047217 2.462411 2.407179 1.414261 1.407548 0.000000 4.317826 6.442923 1.435414 1.406507 7.983670 4.530696 1.407613 8.349317 5.263591 9.475489 8.812616 9.249892 7.271152 7.838737 6.811288 7.927016 5.361600 4.293052 8.921045 8.829516 2.886710 5.051483 2.426202 4.843073 3.663670 0.000000 12.420848 8.299965 10.117662 11.862127 5.215616 6.081079 10.855762 5.515500 6.372110 1.105861 2.197080 2.179695 3.501016 3.502764 3.969977 4.688760 5.462847 7.767721 6.755691 5.497116 8.521561 8.664924 9.924840 10.045036 10.618925 10.569253 0.000000 11.413764 7.736211 8.892138 10.490021 4.385631 4.939367 9.671070 5.295813 5.534415 1.107199 2.174545 2.177029 2.751346 2.945862 3.159180 4.138684 4.487736 6.852868 6.514155 5.648589 7.443890 7.883977 8.835796 9.212204 9.638261 9.256038 1.781270 0.000000 10.998390 7.170485 8.586643 10.566344 5.517579 4.763613 9.407224 5.064317 5.144350 2.176944 1.108966 2.758791 2.185808 3.136964 2.938438 4.562778 4.221733 6.456496 6.517514 4.579496 7.133433 7.395993 8.507942 8.724569 9.223944 9.234644 2.544693 3.089795 0.000000 11.638546 8.286999 8.516641 10.477584 6.139007 4.855152 9.675779 6.289291 5.905426 2.191883 1.105595 3.497033 2.176392 3.952350 3.500944 5.461887 4.689943 7.158192 7.723014 6.094276 7.574875 8.296245 8.966197 9.582685 9.883055 9.243572 2.520507 2.539984 1.779282 0.000000 10.955923 6.541998 9.603658 11.024025 2.830148 5.562068 9.815452 3.529130 5.086238 2.190061 3.483288 1.106999 3.901089 2.147087 3.320413 2.570720 4.613065 6.429609 4.510035 4.079141 7.406350 7.083282 8.720767 8.447621 9.189803 9.712739 2.602383 2.434662 3.818632 4.343980 0.000000 10.963886 6.334136 9.646853 11.295606 3.788583 5.592056 9.902367 3.322846 4.991354 2.186827 2.924501 1.112130 3.615738 2.162686 3.187129 2.917788 4.569434 6.379854 4.541021 3.175241 7.433941 6.976125 8.760222 8.369516 9.180082 9.921878 2.427369 3.082242 2.722061 3.887079 1.771400 0.000000 9.206213 6.370627 6.181788 8.223785 5.485693 2.636482 7.245766 5.324654 3.862206 3.492241 2.193396 3.930224 1.105885 3.333327 2.156696 4.677730 2.646436 4.917041 6.756022 5.117330 5.197273 6.125775 6.547601 7.309422 7.491077 6.936485 4.355892 3.804952 2.468142 2.582142 4.904190 4.364528 0.000000 9.615908 6.854610 6.404906 8.201597 4.916918 2.689337 7.505537 5.510070 4.193668 2.904750 2.189115 3.580802 1.107617 3.149112 2.148327 4.473278 2.815674 5.285751 6.854771 5.725881 5.493717 6.573021 6.870793 7.768252 7.895239 6.983002 3.874953 2.689088 3.093809 2.443276 4.284392 4.391800 1.754972 0.000000 6.514938 2.274577 6.288554 7.581503 3.029190 3.236696 5.823166 2.207205 1.027453 5.205426 5.056077 4.179037 4.082096 2.709347 2.641945 2.279991 2.092314 2.068661 3.114742 2.707459 3.386616 2.536933 4.519604 3.931946 4.745663 6.205233 6.159358 5.512509 5.079694 6.061691 4.628641 4.458657 4.290739 4.639948 0.000000 9.270988 4.203480 10.307134 11.316776 3.480133 7.118717 9.479799 2.132359 5.103652 6.407890 7.028466 4.867392 6.865297 4.423991 5.506487 3.150348 5.868549 5.848143 1.107090 2.773470 7.242996 5.469468 8.088542 6.542932 7.797115 10.018084 6.880509 6.879714 6.831242 8.121354 4.664354 4.592185 7.418012 7.538904 4.096594 0.000000 8.243555 3.596995 9.200661 9.999724 2.300878 6.209610 8.311161 2.102381 4.258692 6.260556 6.896229 4.797628 6.435739 4.028612 4.962208 2.514324 5.060886 4.873981 1.100386 3.424081 6.163345 4.592102 6.975806 5.639817 6.763694 8.760446 6.934661 6.469925 6.958960 7.965498 4.493291 4.934559 7.052546 6.891698 3.402361 1.798546 0.000000 7.511290 2.493409 8.999642 9.886932 3.628305 6.321192 7.938636 2.126329 4.061364 6.941470 7.260000 5.483293 6.733545 4.546787 5.260515 3.251584 5.152768 4.461479 1.103388 2.795796 5.852692 3.822805 6.528825 4.793274 6.095331 8.622228 7.625753 7.356585 7.091713 8.359677 5.496969 5.375787 7.103421 7.373104 3.111781 1.801918 1.801169 0.000000 8.053291 3.083796 8.560250 9.964588 4.406940 5.574428 7.986704 2.123679 3.621204 5.896446 5.802582 4.650656 5.444261 3.803327 4.266947 3.324058 4.402007 4.370327 2.754575 1.105552 5.719364 4.158982 6.630059 5.333280 6.477682 8.596029 6.511406 6.607661 5.320198 6.862477 5.148554 4.241609 5.560476 6.353754 2.743720 3.106412 3.754061 2.589901 0.000000 8.889443 4.180091 8.315397 9.952708 3.927964 4.757064 8.216011 2.126769 3.406242 4.189675 4.048358 3.099793 3.898352 2.449266 2.938260 2.660086 3.588840 4.584112 3.442597 1.101159 5.791239 4.911980 6.965807 6.246496 7.168302 8.547439 4.794222 4.987118 3.552051 5.107909 3.830316 2.680616 4.125817 4.882659 2.717126 3.785577 4.224669 3.771946 1.792877 0.000000 9.705588 4.595270 9.858562 11.324870 4.243043 6.383725 9.475161 2.135812 4.710616 5.167902 5.416052 3.828131 5.511080 3.578201 4.481388 3.179166 5.147078 5.741599 2.809346 1.107774 7.087525 5.700390 8.133060 6.946518 8.082122 9.935857 5.537045 5.978290 4.883146 6.473127 4.181542 3.128285 5.865936 6.445764 3.789275 2.622736 3.777572 3.222212 1.792953 1.796485 0.000000 5.001607 4.577844 2.564011 4.049860 5.765282 2.098627 2.772309 5.913716 2.745395 7.017030 6.359437 6.707451 4.838389 5.277658 4.235284 5.486157 2.754499 2.158785 6.705998 6.303119 1.092288 3.404498 2.197758 3.933082 3.461886 2.648525 8.105144 6.945991 6.704938 6.929342 7.257110 7.314301 4.558517 4.766113 3.751178 7.764454 6.684923 6.537531 6.180349 5.938819 7.403407 0.000000 2.934512 2.645819 6.523324 6.727482 6.709502 6.353269 4.586175 5.923371 4.588491 9.791048 9.518459 8.736420 8.340211 7.285464 7.067512 6.480603 5.911494 3.462555 5.663042 6.289374 3.934472 2.163878 3.439200 1.092303 2.184417 5.804991 10.755377 10.008762 9.474734 10.442558 9.036945 8.924903 8.225666 8.719874 4.596119 6.564425 5.788194 4.765909 5.551992 6.717078 7.171768 5.024790 0.000000 4.785728 6.252751 2.066355 2.068234 7.234298 4.080900 2.121440 7.865551 4.880135 8.851462 8.325211 8.626556 6.792783 7.249361 6.285396 7.306681 4.892118 4.056646 8.428387 8.491874 2.764103 4.930335 2.656678 4.911195 3.909997 1.104849 9.951333 8.541188 8.844218 8.769771 9.002029 9.377353 6.613145 6.411351 5.812182 9.527923 8.163216 8.235735 8.375277 8.227611 9.584601 2.425062 5.904510 0.000000 C17H18ClF3N2O3 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 0 372.64170959999973 AuxInfo=1/0/N:19,20,11,10,13,12,24,21,15,14,25,22,18,23,17,16,26,1,2,3,4,9,8,6,5,7/E:(1,2)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:44ClFFFO1O1ONNCCCCC3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13s14;s5s8s14;s6s9s15;s9;s8;s8;s18;s2s18;s7s21;s22;s1s23s24;s3s4s7;s10;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s19;s20;s20;s20;s21;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2889372 0.1005917 0.0791470 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= 19306 NPrTT= 98502 LenC2= 15710 LenP2D= 48279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1751.27901017991 -1750.66882765681 0.610182523096 -1751.42968647228 -0.760858815468 -1751.67135618328 -0.241669711001 -1751.73828336712 -0.066927183841 -1751.75983202214 -0.021548655011 -1751.76328007208 -0.003448049947 -1751.76403379867 -0.000753726592 -1751.76411940837 -0.000085609691 -1751.76413331144 -0.000013903070 -1751.76419942809 -0.000066116658 -1751.76420491879 -0.000005490696 -1751.76420258963 0.000002329161 -1751.76420549291 -0.000002903280 -1751.76420561603 -0.000000123122 -1751.76420562144 -0.000000005410 -1751.76420562168 -0.000000000236 -1751.76420562184 -0.000000000160 -1751.76420562178 0.000000000055 -1751.76420562 19 1.744523707525e+03 -9.223350621732e+03 3.175441216336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 5.92D+02 1.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.02D+02 3.63D+00. 132 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 7.48D-01 1.15D-01. 132 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.14D-03 3.27D-03. 98 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.51D-07 3.81D-05. 16 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.93D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 7.01D-15 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.916 14.865 244.258 0.237 2.593 138.236 523.994 -3.746 468.295 4.520 12.422 263.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6969.100S 2017-10-15T08:37:11.000+02:00 -100.71927 -24.30885 -24.29528 -24.28585 -18.83902 -18.75550 -18.75258 -14.06256 -14.06114 -10.12452 -10.02591 -10.02037 -10.01647 -10.00797 -9.99290 -9.99016 -9.95487 -9.95031 -9.94547 -9.93952 -9.93808 -9.93712 -9.92118 -9.90696 -9.90655 -9.90483 -9.19805 -7.02438 -7.00995 -7.00925 -1.15777 -1.13476 -1.09569 -1.02069 -0.97144 -0.96546 -0.88690 -0.87544 -0.83374 -0.78814 -0.77996 -0.72491 -0.71773 -0.70387 -0.69336 -0.67812 -0.65815 -0.65235 -0.61483 -0.59490 -0.58025 -0.57852 -0.55518 -0.55011 -0.52103 -0.51386 -0.50497 -0.50008 -0.49497 -0.49179 -0.47175 -0.46571 -0.44562 -0.44245 -0.43221 -0.42635 -0.42089 -0.41508 -0.41186 -0.40291 -0.39692 -0.39259 -0.39029 -0.38311 -0.37944 -0.37442 -0.37149 -0.37061 -0.36633 -0.36194 -0.36032 -0.35354 -0.35223 -0.34861 -0.34641 -0.34187 -0.33621 -0.32399 -0.31741 -0.31699 -0.29790 -0.29544 -0.29290 -0.28040 -0.27196 -0.24864 -0.24456 -0.23098 -0.22450 -0.21765 -0.21131 -0.09601 -0.06723 -0.05465 -0.04566 -0.03921 0.00658 0.01210 0.03453 0.04409 0.05476 0.06337 0.06661 0.07395 0.08000 0.08329 0.09159 0.09419 0.10165 0.10677 0.11064 0.11308 0.12269 0.12575 0.13555 0.13984 0.14325 0.14845 0.14946 0.15693 0.16630 0.17017 0.17244 0.17826 0.18207 0.18276 0.18805 0.19184 0.19733 0.20297 0.21353 0.21741 0.21957 0.22458 0.23477 0.24093 0.24331 0.24781 0.25783 0.26615 0.26941 0.27403 0.27699 0.28083 0.28268 0.28527 0.29100 0.29478 0.30106 0.31117 0.31551 0.32809 0.33053 0.33194 0.33897 0.34481 0.34597 0.35685 0.36018 0.36425 0.36978 0.37598 0.38127 0.38490 0.38845 0.39180 0.39381 0.40664 0.41758 0.42108 0.42940 0.43724 0.45383 0.45728 0.46704 0.48102 0.48954 0.49402 0.50132 0.50514 0.51474 0.52259 0.53293 0.53967 0.55786 0.56257 0.57706 0.58173 0.58979 0.59974 0.61493 0.62948 0.64471 0.64725 0.66717 0.67737 0.69569 0.70220 0.71107 0.71654 0.72615 0.74785 0.75924 0.77155 0.77915 0.79698 0.80285 0.82348 0.83640 0.85043 0.85691 0.86237 0.87241 0.88844 0.88899 0.89448 0.91779 0.92684 0.93259 0.94292 0.95885 0.96151 0.97315 0.97820 0.98860 0.99439 1.00885 1.01540 1.02985 1.03875 1.05462 1.06319 1.06563 1.07187 1.08250 1.08597 1.10822 1.11293 1.11909 1.12023 1.12609 1.13464 1.14985 1.16996 1.17772 1.19393 1.19517 1.22163 1.23574 1.26168 1.28164 1.30197 1.35684 1.40408 1.42810 1.44563 1.47339 1.51110 1.68222 1.71591 1.73307 1.80524 1.95840 1.98859 5.86427 5.89596 5.89859 8.82167 22.23081 22.32198 22.35634 22.48863 22.50886 22.54200 22.55201 22.55672 22.56774 22.60913 22.60930 22.62282 22.66123 22.67013 22.67126 22.74681 22.76205 31.46802 31.51840 41.51507 41.54854 41.55722 52.90094 52.96688 52.98189 217.72637 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 Cl F F F O O O N N 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 0.012998 -0.217813 -0.186671 -0.156420 -0.228424 -0.262253 -0.218834 -0.158151 -0.473480 -0.408935 -0.419562 -0.510304 -0.482919 0.136698 0.076350 0.037801 0.108278 0.353696 -0.609298 -0.623910 -0.455191 0.107347 0.528235 -0.320980 -0.336186 0.151100 0.213302 0.220152 0.199493 0.218456 0.265413 0.217436 0.241438 0.247823 0.373928 0.224378 0.281260 0.246895 0.245177 0.257570 0.236047 0.359081 0.284675 0.224301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl F F F O O O N N C C C C C C C C C C C C C C C C C 0.012998 -0.217813 -0.186671 -0.156420 -0.228424 -0.262253 -0.218834 -0.158151 -0.099553 0.024519 -0.001613 -0.027455 0.006343 0.136698 0.076350 0.037801 0.108278 0.353696 0.143235 0.114885 -0.096110 0.107347 0.528235 -0.036305 -0.336186 0.375401 0.00000 2.82872721e+00 -1.57265958e+00 -9.42989075e-01 3.21916445e+02 1.48648361e+01 2.44258491e+02 2.36600914e-01 2.59331486e+00 1.38236108e+02 -5.7736 -0.0011 0.0006 0.0007 0.9438 6.6988 10.0396 27.1180 35.9949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6608 27.0650 35.9766 47.9987 51.5947 56.5687 68.1568 75.1065 83.4661 93.5704 107.0213 133.3741 145.2870 152.7530 156.3420 168.6468 175.2677 191.0803 193.4674 222.7745 262.2920 271.4198 280.4014 297.4920 301.0063 323.1692 328.0479 352.4568 369.8184 394.4763 401.5503 409.7260 442.7221 451.4647 478.4620 491.8236 507.7153 527.5483 559.9683 589.4465 601.7256 636.8975 649.1052 661.2430 693.0890 702.5618 721.8223 740.5181 756.9157 765.0116 799.5104 826.2867 842.3192 846.3590 886.7070 898.5573 908.1962 914.2714 932.4300 965.4771 980.7882 1011.5151 1031.7763 1036.0415 1042.3543 1049.1403 1082.8878 1094.9575 1108.6026 1117.1492 1130.8562 1132.4038 1147.3967 1166.1392 1176.4453 1179.3378 1230.0382 1232.7595 1237.6310 1245.1255 1270.8187 1289.5111 1300.5833 1312.1815 1331.7491 1341.4355 1346.9838 1353.4866 1369.1375 1383.9206 1392.9448 1415.4725 1434.8026 1445.1549 1452.1905 1467.8739 1468.8972 1470.9002 1472.6313 1473.1791 1488.9837 1501.8507 1512.8165 1564.5382 1573.3172 1601.4954 1621.4088 1639.3125 2945.5020 2967.9212 2977.6754 2981.4924 2990.3943 2990.9161 3021.6756 3040.1481 3048.0927 3048.2109 3057.1983 3061.9082 3072.5033 3106.3944 3124.6474 3171.5040 3190.5686 3428.4899 6.5472 7.1491 9.6921 8.8106 7.8754 6.6445 3.6546 6.8267 5.6738 3.1823 2.8068 6.0462 5.7212 1.2509 1.6641 2.8603 7.9677 3.2953 5.3635 3.9766 6.4036 3.1452 3.6308 2.6569 7.4805 5.6570 7.2336 4.0430 4.2015 5.0907 7.2298 3.6968 6.3726 3.8776 5.7971 5.8775 2.7653 4.5641 7.3929 5.7165 6.1500 7.4011 9.3671 4.5911 4.3192 4.0030 5.6167 3.4785 3.8791 1.6135 4.2392 1.6417 1.4532 4.4710 2.9469 1.5992 2.7978 1.5139 6.7124 3.6385 3.8805 2.9500 4.1556 4.7231 3.7496 1.4443 1.9102 1.2282 1.9221 4.0775 2.4405 1.1867 1.3974 2.0404 1.5176 2.9434 1.3767 3.8270 2.4287 1.4180 1.2504 1.2181 2.1074 1.7917 1.3973 1.5647 1.6996 1.5840 2.9850 6.6282 9.6852 1.1524 1.2072 1.1085 1.0821 1.1019 1.0581 1.7137 1.2271 1.2058 1.0523 1.2262 2.9100 6.9350 5.8807 4.0422 6.0808 7.4572 1.0664 1.0374 1.0649 1.0382 1.0629 1.0627 1.0908 1.0954 1.0990 1.0993 1.1040 1.0883 1.0972 1.0983 1.0998 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