Gaussian 09 GINC-KIMIK2023 CBGUSER 000211610 EM64L-G09RevD.01 19-Nov-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,15,18,16,13,14,10,11,5,6,17,12,8,4,7,9,3,2,1/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:43O1NNCCCCC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s7;s1s2;s8;s8;s3s9;s10;s11;s12;s13s14;s3;s17;s18;s4;s5;s5;s6;s6;s7;s2;s10;s11;s12;s13;s14;s3;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28446.inp" -scrdir="/scratch/" chk=000211610.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 000211610 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 9 7 9 26 12 17 32 5 6 7 20 6 21 22 23 24 8 25 10 11 12 13 27 14 28 15 29 16 30 16 31 33 34 35 36 18 37 38 19 39 40 41 42 43 1.2229 1.4882 1.3898 1.02 1.4907 1.4966 1.0273 1.5216 1.5216 1.5273 1.0951 1.5131 1.0873 1.0879 1.0937 1.086 1.5186 1.1311 1.4025 1.4025 1.5491 1.3977 1.0884 1.3977 1.0894 1.5291 1.1247 1.3984 1.0886 1.3984 1.0888 1.0934 1.102 1.0967 1.088 1.538 1.1127 1.1113 1.5254 1.1075 1.1093 1.0966 1.0965 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 12 12 17 5 5 6 6 7 4 4 6 6 21 4 4 5 5 23 2 2 2 4 4 8 7 7 10 1 1 2 8 8 13 8 8 14 3 3 3 9 9 15 10 10 16 11 11 16 12 12 12 33 33 34 13 13 14 3 3 3 18 18 37 17 17 17 19 19 39 18 18 18 41 41 42 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 26 26 17 32 32 7 20 7 20 20 21 22 21 22 22 23 24 23 24 24 4 8 25 8 25 25 10 11 11 2 12 12 13 27 27 14 28 28 9 15 29 15 29 29 16 30 30 16 31 31 33 34 35 34 35 35 14 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 120.5215 117.5082 120.5691 112.7416 109.7437 109.9692 118.9593 118.0739 118.4379 118.1503 113.5007 119.1414 119.782 119.8641 119.5262 110.4275 118.7128 119.6176 119.5995 119.9902 110.6588 110.4181 108.8574 107.0601 111.3979 108.9745 110.0374 121.2838 119.1386 119.5775 121.5241 122.3968 115.8939 120.1142 120.2441 119.6411 120.1288 120.144 119.727 108.3505 114.3176 108.9111 109.2626 106.4371 109.2661 120.1951 119.8406 119.9642 120.1812 119.8258 119.993 111.9285 110.6184 112.1361 107.981 108.2677 105.6241 119.8027 120.1032 120.0941 109.0707 107.9891 112.9984 109.8576 110.1419 106.7133 111.1058 110.331 109.5783 109.8991 110.0589 105.7301 111.0231 111.7497 111.8788 107.188 107.2753 107.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 26 26 26 7 7 26 26 17 17 17 32 32 32 12 12 12 32 32 32 7 7 20 20 7 7 20 20 5 5 5 6 6 6 20 20 20 21 21 22 22 2 2 4 4 25 25 7 7 11 11 7 7 10 10 1 1 1 2 2 2 8 8 27 27 8 8 28 28 3 3 3 9 9 9 29 29 29 10 10 30 30 11 11 31 31 3 3 3 37 37 37 38 38 38 17 17 17 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 8 25 4 8 25 1 12 1 12 9 15 29 9 15 29 18 37 38 18 37 38 21 22 21 22 23 24 23 24 2 8 25 2 8 25 2 8 25 23 24 23 24 10 11 10 11 10 11 13 27 13 27 14 28 14 28 3 15 29 3 15 29 16 30 16 30 16 31 16 31 33 34 35 33 34 35 33 34 35 14 36 14 36 13 36 13 36 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 43 89.3087 -148.1081 -29.1909 -77.2585 45.3247 164.242 6.0325 -178.7999 172.1871 -12.6452 -160.0916 77.8151 -44.7021 76.9607 -45.1327 -167.6499 -177.752 62.8984 -54.8955 -54.9302 -174.2798 67.9263 -142.4194 -1.2056 1.8403 143.054 0.87 141.5959 -142.6525 -1.9267 -147.6182 91.2984 -30.2942 -78.5623 160.3543 38.7618 66.5762 -54.5072 -176.0998 143.3115 0.5312 1.3362 -141.4441 -65.4921 114.4258 56.4988 -123.5833 177.4716 -2.6105 -179.9577 -0.2554 0.1247 179.827 179.8331 -0.3048 -0.2476 179.6145 -141.666 -16.5314 101.3417 43.2125 168.3472 -73.7797 0.0413 179.9652 -179.6628 0.2611 0.2049 -179.8863 -179.6577 0.251 -67.6224 171.9122 54.2856 170.7844 50.319 -67.3076 54.7014 -65.764 176.6094 -0.0852 179.9173 179.9911 -0.0065 -0.0379 179.9596 -179.9465 0.051 -176.7166 61.1362 -54.8808 -58.5339 179.3189 63.3018 58.7337 -63.4135 -179.4306 179.9822 60.367 -60.2051 -57.6202 -177.2354 62.1925 58.4269 -61.1883 178.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11601 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00102 0.00259 0.00355 0.00390 0.00415 0.00458 0.00545 0.00652 0.01059 0.01433 0.01741 0.02005 0.02043 0.02084 0.02089 0.02104 0.02110 0.02113 0.02115 0.02115 0.02135 0.02932 0.02970 0.03113 0.03405 0.03538 0.03608 0.03769 0.04126 0.04216 0.04615 0.04843 0.05283 0.05474 0.05486 0.05538 0.05548 0.05614 0.05705 0.06529 0.06702 0.08304 0.08891 0.09101 0.10075 0.10438 0.11705 0.12173 0.12604 0.14388 0.15309 0.15897 0.15971 0.15993 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16025 0.16107 0.16300 0.17219 0.17285 0.18739 0.19288 0.20181 0.21768 0.21992 0.21999 0.22043 0.22630 0.23352 0.23898 0.24431 0.25378 0.25725 0.26867 0.27020 0.28800 0.29453 0.29795 0.29894 0.30537 0.30968 0.31029 0.31541 0.32345 0.32464 0.32596 0.32879 0.32967 0.33074 0.33505 0.34051 0.34072 0.34102 0.34229 0.34274 0.34400 0.34557 0.34879 0.34945 0.34960 0.34982 0.35045 0.35098 0.35157 0.35323 0.35653 0.40338 0.41628 0.41747 0.43426 0.44492 0.45284 0.45867 0.45918 0.47950 0.48592 0.85859 RFO step: Lambda=-5.73136909D-09. 1 2 3 0.00397882 0.00001085 0.00000000 0.00000648 0.00000001 0.00000001 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 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 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 2.40642 2.79699 2.59266 1.95060 2.81798 2.80755 1.95069 2.90098 2.89889 2.89627 2.07256 2.90795 2.06675 2.06941 2.06756 2.06775 2.89300 2.09299 2.68235 2.67665 2.93934 2.66850 2.07375 2.67127 2.07264 2.92320 2.09588 2.67345 2.07128 2.67119 2.07097 2.08832 2.08349 2.09113 2.07080 2.91306 2.09302 2.11129 2.91667 2.09794 2.09174 2.08764 2.09032 2.09059 2.14617 2.14261 1.99397 2.02240 1.92400 1.92768 2.07998 2.02844 2.07669 2.03505 2.00517 2.06625 2.05466 2.07073 2.05430 1.99169 2.04070 2.06462 2.05954 2.06204 2.00269 1.94744 1.91893 1.83611 1.97036 1.87702 1.90830 2.11288 2.10053 2.06964 2.17396 2.12720 1.98147 2.10787 2.09479 2.08051 2.10933 2.08165 2.09220 1.93575 2.00075 1.86300 1.92515 1.83782 1.89254 2.09722 2.09257 2.09339 2.09631 2.09220 2.09468 1.93479 1.91887 1.93011 1.90530 1.89637 1.87724 2.08598 2.09832 2.09888 1.93735 1.88202 1.96588 1.90871 1.90260 1.86520 1.96219 1.90663 1.89606 1.90914 1.92566 1.86132 1.93948 1.93916 1.94128 1.88010 1.88106 1.88006 1.70216 -2.38093 -0.32803 -1.47334 0.72676 2.77966 -0.01871 3.08759 -3.12903 -0.02273 -2.60571 1.48323 -0.61258 1.47234 -0.72190 -2.81771 3.12950 1.03911 -1.01465 -0.95041 -3.04081 1.18863 -2.49424 0.01841 0.02453 2.53718 -0.01084 2.49825 -2.53518 -0.02609 -2.57733 1.53432 -0.57222 -1.35530 2.75635 0.64980 1.17916 -0.99237 -3.09892 2.53827 0.00224 0.01882 -2.51721 -1.22851 1.89521 0.95854 -2.20093 3.04715 -0.11231 3.12284 -0.02489 -0.00119 3.13427 -3.12808 0.01086 -0.00392 3.13502 -2.90965 -0.67377 1.36464 0.26617 2.50205 -1.74272 0.00475 -3.14151 -3.13076 0.00616 0.00549 -3.13736 -3.13343 0.00690 -1.07735 3.09758 1.02715 3.00608 0.89782 -1.17260 1.00198 -1.10627 3.10648 -0.00318 3.13731 -3.14010 0.00039 -0.00189 3.14081 3.14097 0.00048 3.13760 1.01482 -1.00925 -1.07118 3.08922 1.06514 0.96233 -1.16046 3.09865 3.14117 1.04804 -1.04625 -1.02066 -3.11379 1.07510 1.02165 -1.07148 3.11742 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00006 -0.00029 -0.00028 -0.00029 -0.00036 -0.00035 -0.00036 -0.00047 -0.00046 -0.00047 -0.00040 -0.00039 -0.00040 -0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00004 -0.00016 -0.00023 -0.00024 -0.00019 -0.00026 -0.00027 -0.00020 -0.00027 -0.00028 -0.00009 -0.00001 -0.00006 0.00003 -0.00106 -0.00129 -0.00098 -0.00121 -0.00097 -0.00120 -0.00016 -0.00018 0.00006 0.00004 0.00014 0.00017 -0.00008 -0.00005 0.00006 0.00008 0.00006 0.00005 0.00006 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00002 0.00001 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00016 -0.00017 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00037 -0.00035 -0.00036 -0.00036 -0.00035 -0.00036 -0.00035 -0.00034 -0.00035 0.00000 0.00012 0.00003 -0.00002 -0.00012 -0.00002 0.00001 0.00000 -0.00001 -0.00012 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00008 0.00000 -0.00003 0.00008 -0.00005 0.00004 -0.00004 -0.00003 0.00002 0.00012 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00015 0.00017 0.00001 0.00006 0.00004 -0.00008 0.00002 -0.00021 -0.00013 0.00025 0.00010 -0.00009 0.00001 -0.00001 -0.00001 0.00008 0.00005 -0.00002 0.00002 -0.00008 -0.00008 -0.00017 -0.00022 0.00064 -0.00006 -0.00018 0.00029 -0.00025 -0.00005 -0.00006 -0.00001 0.00007 0.00001 0.00005 -0.00006 0.00005 -0.00005 0.00000 0.00006 0.00002 0.00000 -0.00006 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00005 -0.00006 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00078 0.00143 0.00101 0.00069 0.00134 0.00092 0.00008 0.00007 0.00017 0.00016 -0.00063 -0.00062 -0.00058 -0.00075 -0.00074 -0.00070 -0.00027 -0.00027 -0.00026 -0.00014 -0.00014 -0.00013 -0.00025 -0.00025 0.00015 0.00015 -0.00004 0.00002 0.00002 0.00008 -0.00026 -0.00046 -0.00060 -0.00038 -0.00059 -0.00072 -0.00057 -0.00078 -0.00091 -0.00023 -0.00006 -0.00021 -0.00004 -0.00626 -0.00700 -0.00601 -0.00675 -0.00580 -0.00654 -0.00071 -0.00083 0.00002 -0.00010 0.00070 0.00075 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00000 -0.00005 0.00012 0.00006 -0.00001 0.00007 -0.00005 0.00002 0.00044 0.00043 0.00037 0.00039 0.00038 0.00033 0.00042 0.00041 0.00036 -0.00002 -0.00006 0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00002 0.00007 0.00007 0.00009 0.00006 0.00006 0.00008 0.00005 0.00005 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00007 0.00007 2.40641 2.79712 2.59269 1.95058 2.81785 2.80753 1.95070 2.90098 2.89888 2.89615 2.07254 2.90792 2.06675 2.06942 2.06758 2.06776 2.89308 2.09299 2.68232 2.67672 2.93929 2.66853 2.07371 2.67123 2.07266 2.92332 2.09588 2.67342 2.07128 2.67122 2.07098 2.08833 2.08347 2.09114 2.07080 2.91306 2.09303 2.11130 2.91665 2.09795 2.09173 2.08765 2.09033 2.09060 2.14615 2.14245 1.99414 2.02241 1.92406 1.92772 2.07989 2.02846 2.07649 2.03492 2.00542 2.06635 2.05457 2.07074 2.05430 1.99168 2.04078 2.06467 2.05952 2.06206 2.00261 1.94736 1.91876 1.83589 1.97100 1.87696 1.90812 2.11317 2.10028 2.06959 2.17390 2.12719 1.98154 2.10788 2.09484 2.08045 2.10938 2.08160 2.09220 1.93581 2.00077 1.86300 1.92509 1.83783 1.89250 2.09725 2.09255 2.09338 2.09630 2.09220 2.09469 1.93471 1.91892 1.93005 1.90532 1.89639 1.87729 2.08596 2.09834 2.09889 1.93735 1.88201 1.96590 1.90872 1.90260 1.86519 1.96220 1.90662 1.89605 1.90915 1.92568 1.86132 1.93949 1.93916 1.94129 1.88009 1.88106 1.88005 1.70294 -2.37950 -0.32702 -1.47265 0.72810 2.78058 -0.01863 3.08766 -3.12886 -0.02257 -2.60635 1.48261 -0.61316 1.47159 -0.72264 -2.81841 3.12923 1.03884 -1.01491 -0.95056 -3.04095 1.18849 -2.49449 0.01816 0.02468 2.53733 -0.01088 2.49827 -2.53515 -0.02600 -2.57759 1.53386 -0.57282 -1.35568 2.75577 0.64908 1.17859 -0.99315 -3.09983 2.53804 0.00218 0.01861 -2.51725 -1.23476 1.88821 0.95253 -2.20768 3.04136 -0.11885 3.12213 -0.02572 -0.00117 3.13417 -3.12738 0.01161 -0.00394 3.13505 -2.90965 -0.67374 1.36461 0.26618 2.50209 -1.74275 0.00475 -3.14157 -3.13064 0.00623 0.00549 -3.13729 -3.13348 0.00692 -1.07691 3.09801 1.02752 3.00647 0.89820 -1.17228 1.00240 -1.10586 3.10684 -0.00320 3.13726 -3.14007 0.00039 -0.00186 3.14087 3.14092 0.00046 3.13768 1.01489 -1.00917 -1.07112 3.08927 1.06522 0.96238 -1.16041 3.09872 3.14123 1.04810 -1.04618 -1.02061 -3.11373 1.07517 1.02171 -1.07141 3.11749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.018321 0.003979 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.143131e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 9 7 9 26 12 17 32 5 6 7 20 6 21 22 23 24 8 25 10 11 12 13 27 14 28 15 29 16 30 16 31 33 34 35 36 18 37 38 19 39 40 41 42 43 1.2734 1.4801 1.372 1.0322 1.4912 1.4857 1.0323 1.5351 1.534 1.5326 1.0968 1.5388 1.0937 1.0951 1.0941 1.0942 1.5309 1.1076 1.4194 1.4164 1.5554 1.4121 1.0974 1.4136 1.0968 1.5469 1.1091 1.4147 1.0961 1.4135 1.0959 1.1051 1.1025 1.1066 1.0958 1.5415 1.1076 1.1172 1.5434 1.1102 1.1069 1.1047 1.1061 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 12 12 17 5 5 6 6 7 4 4 6 6 21 4 4 5 5 23 2 2 2 4 4 8 7 7 10 1 1 2 8 8 13 8 8 14 3 3 3 9 9 15 10 10 16 11 11 16 12 12 12 33 33 34 13 13 14 3 3 3 18 18 37 17 17 17 19 19 39 18 18 18 41 41 42 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 26 26 17 32 32 7 20 7 20 20 21 22 21 22 22 23 24 23 24 24 4 8 25 8 25 25 10 11 11 2 12 12 13 27 27 14 28 28 9 15 29 15 29 29 16 30 30 16 31 31 33 34 35 34 35 35 14 36 36 18 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 122.9664 122.7623 114.2459 115.8747 110.2371 110.448 119.174 116.2209 118.9857 116.6 114.8879 118.3874 117.7231 118.644 117.703 114.1154 116.9234 118.2937 118.003 118.1465 114.7458 111.5803 109.9466 105.2011 112.8932 107.5451 109.3374 121.0589 120.3516 118.5818 124.5586 121.8797 113.53 120.772 120.0226 119.2045 120.856 119.2695 119.8743 110.9103 114.6345 106.7421 110.3027 105.2991 108.4343 120.1616 119.8956 119.9422 120.1095 119.8744 120.0161 110.8551 109.943 110.5873 109.1655 108.654 107.5581 119.5181 120.225 120.2569 111.0021 107.832 112.6368 109.3613 109.0112 106.868 112.4253 109.2421 108.6363 109.3857 110.3322 106.646 111.1238 111.1055 111.2272 107.7216 107.7767 107.7193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 26 26 26 7 7 26 26 17 17 17 32 32 32 12 12 12 32 32 32 7 7 20 20 7 7 20 20 5 5 5 6 6 6 20 20 20 21 21 22 22 2 2 4 4 25 25 7 7 11 11 7 7 10 10 1 1 1 2 2 2 8 8 27 27 8 8 28 28 3 3 3 9 9 9 29 29 29 10 10 30 30 11 11 31 31 3 3 3 37 37 37 38 38 38 17 17 17 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 8 25 4 8 25 1 12 1 12 9 15 29 9 15 29 18 37 38 18 37 38 21 22 21 22 23 24 23 24 2 8 25 2 8 25 2 8 25 23 24 23 24 10 11 10 11 10 11 13 27 13 27 14 28 14 28 3 15 29 3 15 29 16 30 16 30 16 31 16 31 33 34 35 33 34 35 33 34 35 14 36 14 36 13 36 13 36 19 39 40 19 39 40 19 39 40 41 42 43 41 42 43 41 42 97.5267 -136.417 -18.7947 -84.416 41.6403 159.2627 -1.072 176.906 -179.2803 -1.3023 -149.2964 84.9827 -35.0982 84.359 -41.3619 -161.4427 179.3072 59.5364 -58.1349 -54.4547 -174.2255 68.1032 -142.9095 1.0546 1.4057 145.3698 -0.621 143.1394 -145.2551 -1.4947 -147.67 87.9103 -32.786 -77.6531 157.9273 37.2309 67.5608 -56.8588 -177.5552 145.4322 0.1286 1.0781 -144.2255 -70.3884 108.5875 54.9204 -126.1038 174.5891 -6.4351 178.9254 -1.426 -0.0682 179.5804 -179.2257 0.6224 -0.2248 179.6234 -166.7105 -38.6039 78.1883 15.2505 143.3571 -99.8507 0.272 -179.9955 -179.3794 0.3531 0.3148 -179.7574 -179.5324 0.3954 -61.7275 177.4783 58.8515 172.2357 51.4415 -67.1853 57.4094 -63.3848 177.9884 -0.1821 179.7547 -179.9145 0.0223 -0.1081 179.955 179.9642 0.0274 179.7714 58.1449 -57.826 -61.3743 176.9992 61.0283 55.1372 -66.4893 177.5398 179.9756 60.0481 -59.9458 -58.4797 -178.4072 61.5989 58.5363 -61.3912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 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2.782030 2.185815 4.480644 1.097381 3.437356 5.208682 2.170367 3.917976 6.499091 3.438586 5.508265 5.429082 6.738209 2.347211 4.414223 4.659176 5.061816 4.856292 3.842054 2.746759 0.000000 4.287137 3.662710 6.017560 3.939080 4.252988 4.872462 2.750502 2.174465 4.283723 3.432234 1.096795 5.536145 3.916485 2.178453 6.754728 3.442250 6.973345 7.734971 8.908394 4.646709 5.063596 3.684301 4.783836 5.928609 2.350899 4.257853 4.345147 0.000000 2.862455 2.987823 2.099201 5.401496 6.629414 5.789464 4.320428 5.016872 2.135373 5.646746 5.537118 1.109092 6.625750 6.537466 2.169789 7.029456 2.576576 4.052762 5.039193 5.780957 7.601163 6.768026 5.318370 6.351185 4.393359 2.986200 5.669988 5.455046 0.000000 7.371815 5.186231 6.443764 5.143177 6.017918 6.671817 4.744629 3.451864 6.508231 2.176765 3.915770 7.127685 1.096072 3.437730 8.572186 2.179625 6.971923 6.663102 7.618179 4.672856 6.157542 6.296804 7.297939 7.200647 5.597302 4.756680 2.493874 5.012549 7.301283 0.000000 6.640211 5.545735 7.544181 5.782809 6.105615 6.990250 4.734467 3.450593 6.390489 3.916590 2.177723 7.389389 3.438269 1.095911 8.786407 2.179210 8.198965 8.664147 9.610648 6.160444 6.633745 5.611254 7.114260 7.966837 4.709078 5.777385 5.013878 2.505769 7.156745 4.345886 0.000000 4.031970 3.020784 1.032259 4.737393 6.170395 5.128217 4.383013 5.195744 2.923868 5.258684 6.311537 2.086668 6.398045 7.293721 2.662001 7.335088 2.084324 2.672535 4.121334 4.595792 6.860986 6.768365 5.105031 5.230406 5.004965 2.477207 4.706935 6.608628 2.952225 6.753167 8.209425 0.000000 3.946738 4.568538 2.853240 6.547462 7.711257 6.476261 5.940274 6.971132 3.511457 7.494244 7.724154 2.198008 8.628088 8.833510 1.105090 9.246430 3.141953 4.465044 5.326231 6.820402 8.602571 8.038473 5.943050 6.683510 6.038507 4.535336 7.224636 7.626207 2.500356 9.188465 9.527654 2.972381 0.000000 2.580297 4.042947 3.491862 5.767129 6.684277 5.466406 5.154069 6.362580 2.717001 7.179661 6.975815 2.184466 8.391974 8.221910 1.102534 8.863648 4.290404 5.694141 6.751230 6.300578 7.654187 6.850469 4.713387 5.814763 4.961173 4.419717 7.060065 6.667697 2.524620 9.117380 8.835768 3.687267 1.799111 0.000000 3.202060 3.818464 2.828257 5.265945 6.327294 4.959131 5.012401 6.273546 2.856288 6.814453 7.201704 2.195726 8.102631 8.435179 1.106580 8.838995 3.801620 4.890725 6.098434 5.534029 7.146963 6.772644 4.481443 5.021182 5.151114 3.960665 6.429053 7.125464 3.096425 8.674332 9.219320 2.517914 1.796669 1.782192 0.000000 7.887107 6.130729 7.722962 6.247052 6.817806 7.707388 5.475755 3.944969 7.276670 3.443755 3.443959 8.048412 2.182452 2.181716 9.552757 1.095819 8.201302 8.208376 9.038952 6.178831 7.091379 6.683203 8.121822 8.484559 5.931845 5.974768 4.342356 4.348746 7.942042 2.513441 2.513915 8.273314 10.199443 9.876592 9.867779 0.000000 4.994622 4.072329 2.107564 6.450631 7.896103 7.189122 5.434010 5.661644 3.920255 5.738676 6.292165 2.757938 6.422583 6.928172 3.796530 6.990184 1.107581 2.176028 2.817175 6.459439 8.715852 8.197188 7.014691 7.625150 5.891574 3.427394 5.614158 6.570997 2.371027 6.794092 7.625318 2.975372 3.623261 4.561170 4.469550 7.724582 0.000000 5.297059 4.759663 2.175607 6.972249 8.402528 7.413526 6.232114 6.795184 4.318426 6.889872 7.605080 2.826577 7.760014 8.407914 3.133071 8.481260 1.117247 2.178671 2.765817 6.938560 9.194753 8.827743 7.188558 7.640011 6.674612 4.188490 6.551326 7.819348 2.838109 8.086534 9.165011 2.537050 2.576116 4.072896 3.629627 9.283384 1.786926 0.000000 6.374501 5.005092 2.727790 6.646946 8.154973 7.292991 6.280761 6.649372 5.181696 6.253094 7.741486 4.141823 7.039870 8.396640 4.704272 8.084285 2.176423 1.110185 2.179958 6.214166 8.698639 8.818462 7.441268 7.305919 7.070109 4.122363 5.594351 8.259035 4.574367 7.054965 9.327511 2.464095 4.506478 5.788989 4.675281 8.821849 3.090606 2.547564 0.000000 6.167075 4.422932 2.714478 6.182037 7.714668 7.143474 5.562689 5.558235 4.901203 5.038772 6.515296 4.121540 5.604241 6.968895 5.186585 6.562586 2.166117 1.106900 2.189671 5.767588 8.278535 8.263488 7.342284 7.372066 6.399037 3.421132 4.555302 7.140763 4.307736 5.601466 7.866309 2.966792 5.176198 6.157078 5.383087 7.217125 2.499774 3.087658 1.778137 0.000000 8.338084 6.865127 4.687052 8.663752 10.197900 9.526895 8.079088 8.066952 7.120689 7.481771 8.945013 6.007757 7.860383 9.271499 6.709776 8.767039 3.525371 2.198091 1.104733 8.198609 10.730960 10.777958 9.685654 9.644630 8.873355 5.900027 6.978841 9.556299 6.043354 7.678338 10.096382 4.800652 6.301628 7.726224 6.929310 9.259489 3.824442 3.786714 2.523221 2.536484 0.000000 7.572578 6.314316 4.206149 8.438954 9.955221 9.326164 7.572283 7.511578 6.423828 7.151725 8.174225 5.262349 7.499870 8.487892 6.091392 8.171507 2.833193 2.198930 1.106148 8.176125 10.627813 10.372313 9.331350 9.627201 8.215791 5.442525 6.887356 8.668350 4.992544 7.510459 9.191537 4.684208 5.660195 6.976349 6.582610 8.666068 2.635504 3.120071 3.107962 2.555074 1.785478 0.000000 7.730691 6.726348 4.205358 8.776339 10.290682 9.430087 8.106425 8.346154 6.629605 8.050516 9.177061 5.267031 8.625135 9.692379 5.672484 9.437082 2.834315 2.200577 1.106294 8.489183 10.949142 10.810209 9.397407 9.565064 8.739680 5.901430 7.611206 9.604786 5.214697 8.650104 10.467607 4.372441 5.040988 6.639759 6.003025 10.043278 3.197981 2.576964 2.545668 3.114994 1.786222 1.786712 0.000000 0.3911151 0.2235954 0.1665537 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11670 LenP2D= 36491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.02D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.280950347437 -807.326643686515 -0.045693339078 -807.562728640209 -0.236084953694 -806.636256713902 0.926471926307 -807.607895055123 -0.971638341221 -807.703346312497 -0.095451257374 -807.705213835194 -0.001867522697 -807.705444275141 -0.000230439948 -807.705506307407 -0.000062032266 -807.705509448593 -0.000003141185 -807.705316699279 0.000192749313 -807.705317513930 -0.000000814650 -807.705317164916 0.000000349014 -807.705317711942 -0.000000547027 -807.705317726832 -0.000000014890 -807.705317727211 -0.000000000378 -807.705317727319 -0.000000000109 -807.705317727344 -0.000000000024 -807.705317727 18 8.041210163418e+02 -4.704717602854e+03 1.680031236324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.97870171e-01 3.29043448e-01 -1.11390998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017487496 -0.013200119 0.066076587 0.000421206 0.000538091 0.006653400 0.000860404 -0.016873221 -0.011046013 0.000163045 -0.006372802 -0.002138657 -0.012504150 0.008445156 0.001981481 0.013345652 -0.003584942 0.010343380 0.001669465 -0.006019681 0.004968475 0.003816146 -0.004156450 0.013574573 0.005983622 0.008433478 -0.060882744 0.003883550 0.002926979 -0.001042469 -0.002019740 -0.002533644 0.002707572 -0.006121364 0.004895945 -0.002400969 0.003200828 0.005511017 -0.008148378 -0.008914252 -0.006006831 0.000886737 -0.000688864 -0.008442514 0.007559443 -0.007247539 -0.000648662 -0.007471382 -0.008586462 0.009970628 0.000390819 -0.003288073 -0.000668672 -0.000619844 0.004793554 0.002881387 -0.005036355 0.000118718 0.002620422 0.001269864 0.001980644 0.006284330 -0.001472180 -0.001311933 -0.007339143 0.000905818 -0.003870242 -0.002985496 -0.002209640 0.001627547 0.008152799 -0.001846255 0.006890063 0.008033343 -0.011589077 0.007234466 -0.002768690 -0.001151062 0.004615521 0.003825580 -0.000987280 0.000398689 -0.001947901 0.004216333 0.003514555 0.009341261 0.002460865 0.000606643 0.002580274 -0.004327848 -0.004122366 -0.002694376 0.000169634 0.000777497 0.003701838 0.002162114 0.005899091 -0.003035215 -0.004039219 -0.001135303 -0.001185292 -0.000345349 0.000894292 0.006532243 0.001335092 -0.003537424 -0.000150912 -0.003970443 0.000875219 0.002628382 0.001562497 0.003146588 -0.000385312 0.001037522 0.001000183 -0.000515410 0.002228575 -0.000500711 -0.002485798 0.001462486 0.002731720 0.004033310 -0.003420486 -0.003785216 -0.003843366 -0.003265329 0.004672226 -0.003492013 0.003457712 0.066076587 0.009574515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.718784697407 -807.718892368055 -0.000107670648 -807.718892235538 0.000000132517 -807.719209841721 -0.000317606183 -807.719209009074 0.000000832647 -807.719210440929 -0.000001431855 -807.719210627471 -0.000000186542 -807.719210646193 -0.000000018722 -807.719210646798 -0.000000000604 -807.719210647026 -0.000000000229 -807.719210647010 0.000000000017 -807.719210647 11 8.034907723762e+02 -4.695631503269e+03 1.675823014194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715300 -14.005095 -13.994442 -9.980313 -9.938088 -9.936505 -9.925619 -9.914490 -9.907890 -9.906770 -9.906464 -9.906279 -9.904167 -9.902500 -9.900412 -9.892038 -9.889935 -9.887472 -9.883015 -0.926995 -0.840713 -0.824657 -0.776478 -0.769367 -0.714773 -0.694473 -0.674729 -0.669672 -0.630704 -0.601889 -0.566454 -0.550522 -0.537930 -0.535484 -0.526365 -0.509048 -0.505161 -0.469237 -0.451477 -0.440384 -0.427489 -0.422149 -0.416633 -0.413020 -0.402805 -0.386701 -0.385093 -0.373476 -0.369026 -0.355860 -0.354713 -0.342835 -0.340527 -0.337260 -0.325224 -0.323487 -0.314281 -0.311960 -0.308460 -0.307628 -0.298537 -0.298172 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1S|2S|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|42 H 1S|2S|43 H 1S|2S 1.13250 0.85921 0.96935 0.85978 1.22499 1.12153 1.03540 0.41635 0.40117 0.27524 1.15919 0.83104 0.82504 0.73215 0.98650 1.07824 1.04090 0.16240 0.33524 0.23678 1.15937 0.83098 0.82994 0.77953 1.11682 0.94821 0.97446 0.36943 0.17688 0.18115 1.17426 0.81420 0.73438 0.50452 0.90048 0.88981 0.84891 0.11832 0.10920 0.04804 1.17424 0.81441 0.73187 0.58933 0.84811 0.94107 0.88472 0.09994 0.24089 0.17097 1.17423 0.81437 0.73123 0.60390 0.86225 0.95388 0.86090 0.13372 0.23949 0.12993 1.17432 0.81398 0.72725 0.69267 0.78808 0.90877 0.91431 0.03303 0.12368 0.07477 1.17441 0.81393 0.75584 0.39909 0.85220 0.85148 0.87470 -0.04509 -0.09406 -0.13379 1.17456 0.81404 0.78855 0.26829 0.87714 0.77804 0.82312 0.08843 0.13347 0.06858 1.17437 0.81403 0.75073 0.54712 0.86315 0.85914 0.89421 0.24174 0.19567 0.05503 1.17440 0.81403 0.75296 0.56164 0.85208 0.85435 0.90457 0.14986 0.20856 0.17900 1.17436 0.81405 0.72955 0.59588 0.86449 0.88225 0.84478 0.07824 0.14366 0.05706 1.17442 0.81413 0.75463 0.52718 0.84772 0.85384 0.90205 0.08504 0.15821 0.12506 1.17442 0.81414 0.75552 0.52468 0.86148 0.85441 0.88726 0.18883 0.15897 0.00641 1.17425 0.81434 0.72585 0.68597 0.89257 0.92475 0.89161 0.19097 0.23839 0.16229 1.17442 0.81417 0.75522 0.53393 0.85453 0.84293 0.90475 0.13500 0.09271 0.13550 1.17436 0.81427 0.73341 0.61504 0.89232 0.88753 0.83987 0.16213 0.13761 0.06817 1.17430 0.81426 0.72474 0.61131 0.90764 0.87854 0.86858 0.15277 0.14491 0.10044 1.17425 0.81439 0.72473 0.68354 0.90086 0.90979 0.89161 0.19128 0.20920 0.17818 0.51912 0.24715 0.51402 0.25110 0.51268 0.26364 0.50967 0.22911 0.51426 0.25747 0.51017 0.25982 0.47432 0.16411 0.51715 0.25626 0.51573 0.24552 0.51263 0.25194 0.51638 0.26083 0.51613 0.25765 0.50393 0.24179 0.51125 0.27734 0.50510 0.23070 0.50938 0.28285 0.51592 0.25542 0.51566 0.27196 0.51375 0.30473 0.51349 0.29900 0.51236 0.27221 0.51092 0.26802 0.51027 0.27786 0.51043 0.28020 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.295519 -0.387476 -0.366770 -0.142133 -0.495540 -0.503889 -0.250850 0.551286 0.185795 -0.395208 -0.451442 -0.184320 -0.242280 -0.226105 -0.700979 -0.243158 -0.324716 -0.377472 -0.677843 0.233729 0.234886 0.223682 0.261221 0.228270 0.230009 0.361571 0.226592 0.238744 0.235425 0.222793 0.226226 0.254277 0.211412 0.264201 0.207773 0.228658 0.212384 0.181522 0.187511 0.215430 0.221060 0.211869 0.209375 0.00000 8.28526090e-01 5.79106152e-01 -1.33657839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1059 1.4719 -3.3972 4.2594 -102.5317 -112.8587 -121.9842 2.4232 0.8495 3.7250 9.9265 -0.4005 -9.5260 2.4232 0.8495 3.7250 -18.3745 -38.6627 -50.9916 -7.0840 -42.4320 -11.2243 -25.7292 6.8770 -6.8957 3.3392 -5159.9505 -1158.4647 -3055.3856 703.1542 186.1626 599.5464 -82.2145 205.3286 -117.9201 -1079.2711 -1298.3985 -702.6889 -29.6469 46.0732 203.3176 0 -807.7192106 7.077E-9 6.695E-6 7.3800979,-0.2977787,-7.0823192,1.8015763,0.6315493,2.7694684 C01 [X(C16H24N2O1)] 0.8285261 0.5791062 -1.3365784 @ 0.000000366 -0.000001155 0.000002625 0.000011271 0.000000279 0.000010222 -0.000001930 -0.000021996 0.000007633 0.000005991 0.000009690 0.000009048 0.000017143 -0.000001307 -0.000002047 -0.000009127 0.000005333 -0.000013232 -0.000013033 0.000000260 -0.000006454 0.000006290 0.000005563 0.000003270 0.000011399 0.000008887 0.000000878 -0.000002724 -0.000002385 0.000001726 -0.000001925 -0.000004890 -0.000002923 -0.000011878 0.000019758 -0.000031654 -0.000004669 -0.000004751 -0.000000292 -0.000000302 -0.000003487 0.000007475 0.000013083 -0.000005224 0.000029820 0.000000521 0.000000304 0.000000570 -0.000002992 0.000003984 0.000002691 -0.000002392 -0.000007459 -0.000010221 -0.000000966 0.000003083 0.000003101 0.000000458 -0.000003641 -0.000005722 -0.000003229 0.000000967 0.000002664 -0.000001095 0.000002721 0.000000469 0.000002612 0.000003992 0.000004967 0.000005585 0.000000148 0.000003717 0.000000794 0.000002968 0.000001442 -0.000006989 -0.000002072 -0.000007257 -0.000001812 -0.000000949 -0.000001311 0.000001290 -0.000000265 0.000005131 0.000001142 0.000001538 0.000001821 -0.000002257 -0.000003038 -0.000000104 -0.000001071 -0.000002007 0.000004440 -0.000003379 0.000003948 -0.000001590 0.000000915 0.000002564 -0.000005490 0.000005152 0.000002770 -0.000002494 -0.000002438 0.000003054 -0.000003977 -0.000002577 -0.000003799 0.000002614 -0.000000640 -0.000001025 0.000001516 0.000000270 -0.000001326 -0.000002432 -0.000000132 -0.000001229 0.000000584 -0.000000124 0.000000045 -0.000000444 -0.000005367 -0.000004025 -0.000006169 -0.000001170 -0.000006415 -0.000000018 -0.000000063 0.000000588 -0.000004593 236.18399999999986 AuxInfo=1/0/N:19,15,18,16,13,14,10,11,5,6,17,12,8,4,7,9,3,2,1/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:43O1NNCCCCC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s7;s1s2;s8;s8;s3s9;s10;s11;s12;s13s14;s3;s17;s18;s4;s5;s5;s6;s6;s7;s2;s10;s11;s12;s13;s14;s3;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000211610 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,15,18,16,13,14,10,11,5,6,17,12,8,4,7,9,3,2,1/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:43O1NNCCCCC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s7;s1s2;s8;s8;s3s9;s10;s11;s12;s13s14;s3;s17;s18;s4;s5;s5;s6;s6;s7;s2;s10;s11;s12;s13;s14;s3;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19447.inp" -scrdir="/scratch/" chk=000211610-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 000211610 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000270 0.000065 0.073658 0.026412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.5985333056 238 552 238 71 71 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 43 43 43 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 0 236.18399999999986 AuxInfo=1/0/N:19,15,18,16,13,14,10,11,5,6,17,12,8,4,7,9,3,2,1/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:43O1NNCCCCC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s7;s1s2;s8;s8;s3s9;s10;s11;s12;s13s14;s3;s17;s18;s4;s5;s5;s6;s6;s7;s2;s10;s11;s12;s13;s14;s3;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342225 0.000000 3.695989 2.662127 0.000000 3.683811 2.491667 4.802447 0.000000 4.437493 3.845951 6.252029 1.535132 0.000000 3.552973 3.295424 5.343846 1.534028 1.538820 0.000000 2.906219 1.480106 4.119691 1.532639 2.645642 2.642135 0.000000 4.183190 2.465846 4.789972 2.553073 3.452836 3.942468 1.530909 0.000000 1.273421 1.371979 2.509729 3.401788 4.537268 3.671778 2.506593 3.654083 0.000000 5.267567 3.152983 4.952501 3.110481 4.137044 4.639383 2.569185 1.419440 4.495717 0.000000 4.687309 3.476345 5.754663 3.688240 4.211180 4.896474 2.557606 1.416420 4.396576 2.438192 0.000000 2.476520 2.450635 1.491209 4.699259 5.963983 4.976742 3.865648 4.788671 1.555431 5.358624 5.549817 0.000000 6.497505 4.436443 6.008937 4.448666 5.289365 5.975571 3.868947 2.461676 5.731159 1.412107 2.819706 6.491706 0.000000 6.038723 4.675447 6.691294 4.870974 5.346118 6.177575 3.862769 2.461349 5.657171 2.820693 1.413574 6.655176 2.443378 0.000000 2.909597 3.685749 2.557264 5.542028 6.647015 5.410656 4.977013 6.117383 2.545968 6.740217 6.889569 1.546890 7.946491 8.077985 0.000000 6.830901 5.070384 6.805776 5.184291 5.810923 6.640967 4.379942 2.849150 6.230823 2.450103 2.449696 7.072637 1.414729 1.413533 8.553940 0.000000 4.936329 3.973841 1.485694 6.194697 7.670545 6.820771 5.405782 5.825396 3.807838 5.830868 6.661879 2.522832 6.660355 7.405319 3.344834 7.407398 0.000000 6.163451 4.760813 2.495042 6.669950 8.199351 7.444901 6.061002 6.273906 4.944747 5.921581 7.225688 3.868230 6.597017 7.795864 4.674183 7.514059 1.541525 0.000000 7.468400 6.182558 3.873939 8.174567 9.705372 8.975266 7.481225 7.566999 6.290038 7.161336 8.394422 5.084943 7.645267 8.818257 5.770819 8.472013 2.563935 1.543437 0.000000 4.485928 2.878066 4.789665 1.096752 2.246618 2.250060 2.228600 2.855071 3.955190 2.879152 4.163985 5.015959 4.184932 5.155593 5.898126 5.169011 6.108473 6.331916 7.834073 0.000000 5.495349 4.739263 7.034032 2.269183 1.093676 2.275436 3.552899 4.123350 5.525080 4.532734 4.898581 6.888735 5.563819 5.863908 7.556512 6.158624 8.436302 8.818548 10.328803 2.539885 0.000000 4.418084 4.144646 6.710549 2.262729 1.095087 2.265830 2.816009 3.477977 4.722448 4.417531 3.867590 6.243747 5.446858 5.008366 6.956998 5.701116 8.099649 8.752348 10.222176 3.142278 1.836851 0.000000 2.774094 3.244174 5.228320 2.251723 2.268485 1.094106 2.796114 4.243488 3.221572 5.167899 5.022579 4.568554 6.508146 6.393605 4.845601 7.037274 6.699953 7.530584 9.027180 3.136643 3.165648 2.561682 0.000000 4.286578 3.986504 5.644159 2.267545 2.270205 1.094206 3.550601 4.805571 4.317698 5.287304 5.872744 5.420587 6.628734 7.105201 5.669287 7.435669 7.111493 7.617313 9.158366 2.543938 2.579264 3.156468 1.842992 0.000000 2.446746 2.068113 4.668274 2.144555 2.714633 2.733286 1.107564 2.166401 2.544333 3.466651 2.622453 4.060149 4.627239 4.033797 5.025288 4.857387 5.949903 6.803988 8.186312 3.102322 3.759183 2.500264 2.522217 3.784004 0.000000 3.209492 1.032211 2.085696 3.052279 4.535946 4.013159 2.215786 2.741499 2.027534 2.971914 3.852045 2.465143 4.168580 4.840501 3.828048 4.974217 3.272294 3.847242 5.279339 3.082450 5.302937 4.952398 4.116536 4.544668 3.009284 0.000000 5.369461 3.116031 4.592642 2.927173 4.123962 4.409569 2.782030 2.185816 4.480644 1.097381 3.437356 5.208681 2.170368 3.917977 6.499091 3.438587 5.508265 5.429082 6.738209 2.347210 4.414223 4.659177 5.061816 4.856292 3.842054 2.746759 0.000000 4.287137 3.662710 6.017559 3.939080 4.252988 4.872463 2.750502 2.174465 4.283724 3.432233 1.096795 5.536145 3.916485 2.178453 6.754728 3.442250 6.973346 7.734971 8.908395 4.646710 5.063596 3.684300 4.783836 5.928609 2.350899 4.257853 4.345147 0.000000 2.862455 2.987823 2.099200 5.401496 6.629414 5.789464 4.320428 5.016872 2.135373 5.646746 5.537117 1.109092 6.625750 6.537465 2.169789 7.029455 2.576575 4.052761 5.039192 5.780957 7.601163 6.768026 5.318370 6.351184 4.393359 2.986199 5.669987 5.455046 0.000000 7.371815 5.186230 6.443763 5.143178 6.017918 6.671817 4.744629 3.451864 6.508231 2.176765 3.915770 7.127685 1.096072 3.437730 8.572186 2.179625 6.971923 6.663102 7.618179 4.672856 6.157542 6.296804 7.297939 7.200647 5.597302 4.756680 2.493875 5.012549 7.301283 0.000000 6.640211 5.545735 7.544181 5.782809 6.105615 6.990250 4.734466 3.450592 6.390489 3.916590 2.177723 7.389389 3.438269 1.095911 8.786407 2.179210 8.198965 8.664146 9.610648 6.160444 6.633745 5.611254 7.114260 7.966837 4.709078 5.777385 5.013879 2.505769 7.156745 4.345886 0.000000 4.031970 3.020783 1.032260 4.737393 6.170395 5.128216 4.383013 5.195744 2.923868 5.258684 6.311537 2.086667 6.398044 7.293721 2.662000 7.335088 2.084324 2.672535 4.121334 4.595792 6.860986 6.768365 5.105030 5.230406 5.004965 2.477207 4.706934 6.608628 2.952225 6.753167 8.209425 0.000000 3.946738 4.568538 2.853240 6.547463 7.711257 6.476261 5.940274 6.971132 3.511457 7.494244 7.724154 2.198009 8.628089 8.833510 1.105090 9.246430 3.141953 4.465045 5.326231 6.820403 8.602571 8.038473 5.943050 6.683509 6.038507 4.535336 7.224636 7.626208 2.500356 9.188466 9.527654 2.972382 0.000000 2.580297 4.042947 3.491862 5.767129 6.684277 5.466406 5.154069 6.362579 2.717000 7.179661 6.975815 2.184466 8.391974 8.221909 1.102535 8.863647 4.290404 5.694141 6.751230 6.300578 7.654187 6.850469 4.713387 5.814762 4.961172 4.419716 7.060065 6.667697 2.524620 9.117380 8.835767 3.687267 1.799111 0.000000 3.202061 3.818463 2.828257 5.265945 6.327294 4.959131 5.012401 6.273546 2.856287 6.814453 7.201704 2.195726 8.102631 8.435179 1.106581 8.838995 3.801620 4.890724 6.098433 5.534030 7.146963 6.772644 4.481443 5.021182 5.151114 3.960664 6.429053 7.125464 3.096426 8.674332 9.219320 2.517914 1.796669 1.782193 0.000000 7.887107 6.130729 7.722961 6.247053 6.817806 7.707389 5.475755 3.944969 7.276670 3.443755 3.443959 8.048413 2.182452 2.181717 9.552757 1.095820 8.201303 8.208376 9.038953 6.178831 7.091379 6.683204 8.121823 8.484559 5.931845 5.974768 4.342356 4.348746 7.942042 2.513441 2.513915 8.273314 10.199443 9.876591 9.867779 0.000000 4.994622 4.072328 2.107563 6.450631 7.896103 7.189122 5.434010 5.661644 3.920254 5.738676 6.292164 2.757937 6.422583 6.928171 3.796529 6.990184 1.107580 2.176028 2.817175 6.459439 8.715851 8.197188 7.014690 7.625149 5.891573 3.427393 5.614157 6.570996 2.371026 6.794092 7.625317 2.975371 3.623261 4.561169 4.469550 7.724582 0.000000 5.297059 4.759663 2.175607 6.972249 8.402528 7.413526 6.232114 6.795185 4.318426 6.889873 7.605080 2.826577 7.760014 8.407914 3.133071 8.481260 1.117246 2.178670 2.765817 6.938560 9.194753 8.827743 7.188558 7.640011 6.674612 4.188490 6.551326 7.819348 2.838109 8.086534 9.165011 2.537051 2.576117 4.072896 3.629627 9.283384 1.786926 0.000000 6.374501 5.005091 2.727790 6.646946 8.154973 7.292991 6.280761 6.649372 5.181696 6.253094 7.741485 4.141823 7.039869 8.396640 4.704272 8.084285 2.176423 1.110185 2.179958 6.214165 8.698638 8.818462 7.441268 7.305918 7.070109 4.122363 5.594350 8.259035 4.574366 7.054964 9.327511 2.464095 4.506479 5.788989 4.675281 8.821848 3.090606 2.547564 0.000000 6.167075 4.422932 2.714478 6.182038 7.714668 7.143474 5.562690 5.558235 4.901203 5.038772 6.515295 4.121540 5.604242 6.968895 5.186585 6.562586 2.166117 1.106899 2.189671 5.767588 8.278535 8.263489 7.342285 7.372066 6.399037 3.421132 4.555302 7.140763 4.307735 5.601466 7.866309 2.966791 5.176198 6.157078 5.383087 7.217126 2.499774 3.087658 1.778137 0.000000 8.338084 6.865126 4.687051 8.663752 10.197899 9.526894 8.079087 8.066951 7.120689 7.481771 8.945012 6.007756 7.860383 9.271498 6.709775 8.767038 3.525370 2.198091 1.104733 8.198609 10.730959 10.777958 9.685654 9.644629 8.873355 5.900027 6.978840 9.556299 6.043353 7.678338 10.096381 4.800652 6.301628 7.726224 6.929310 9.259488 3.824441 3.786713 2.523221 2.536483 0.000000 7.572579 6.314316 4.206149 8.438955 9.955221 9.326165 7.572284 7.511579 6.423828 7.151726 8.174225 5.262349 7.499871 8.487892 6.091392 8.171507 2.833193 2.198930 1.106148 8.176126 10.627813 10.372313 9.331350 9.627201 8.215791 5.442525 6.887356 8.668350 4.992544 7.510459 9.191537 4.684208 5.660196 6.976349 6.582610 8.666068 2.635505 3.120071 3.107962 2.555074 1.785477 0.000000 7.730692 6.726348 4.205358 8.776340 10.290682 9.430087 8.106425 8.346154 6.629605 8.050516 9.177061 5.267031 8.625135 9.692379 5.672484 9.437082 2.834315 2.200578 1.106293 8.489183 10.949143 10.810209 9.397407 9.565064 8.739680 5.901430 7.611206 9.604786 5.214697 8.650103 10.467607 4.372441 5.040989 6.639759 6.003026 10.043278 3.197981 2.576964 2.545669 3.114994 1.786222 1.786712 0.000000 C16H24N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,15,18,16,13,14,10,11,5,6,17,12,8,4,7,9,3,2,1/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,16.3,19.1/rA:43O1NNCCCCC3C3C3C3CC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s7;s1s2;s8;s8;s3s9;s10;s11;s12;s13s14;s3;s17;s18;s4;s5;s5;s6;s6;s7;s2;s10;s11;s12;s13;s14;s3;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911152 0.2235954 0.1665537 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= 13203 NPrTT= 66174 LenC2= 11670 LenP2D= 36491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.02D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.310890679251 -807.311375120601 -0.000484441350 -807.545159100967 -0.233783980366 -806.851423164952 0.693735936014 -807.660922383319 -0.809499218366 -807.715106103826 -0.054183720507 -807.718580709857 -0.003474606031 -807.718769077401 -0.000188367544 -807.718810818343 -0.000041740942 -807.719192760476 -0.000381942134 -807.719191582016 0.000001178460 -807.719193383089 -0.000001801073 -807.719193435695 -0.000000052606 -807.719193485665 -0.000000049970 -807.719193488500 -0.000000002835 -807.719193488709 -0.000000000209 -807.719193488723 -0.000000000014 -807.719193489 17 8.034907785513e+02 -4.695631522541e+03 1.675823017195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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=411297844. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.73D+02 6.41D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 8.56D+01 1.71D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.98D-01 3.79D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.84D-05 6.24D-04. 66 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.10D-09 5.90D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.08D-13 4.32D-08. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.48D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 587 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.876 -15.062 207.332 9.299 6.803 159.100 272.268 -33.146 352.898 33.979 36.430 304.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3609S 2017-11-19T11:55:38.000+01:00 -18.71530 -14.00508 -13.99446 -9.98031 -9.93809 -9.93651 -9.92561 -9.91449 -9.90789 -9.90677 -9.90646 -9.90628 -9.90417 -9.90249 -9.90041 -9.89203 -9.88994 -9.88747 -9.88302 -0.92699 -0.84071 -0.82466 -0.77647 -0.76936 -0.71477 -0.69448 -0.67473 -0.66968 -0.63070 -0.60189 -0.56646 -0.55052 -0.53793 -0.53548 -0.52636 -0.50905 -0.50516 -0.46923 -0.45147 -0.44038 -0.42749 -0.42215 -0.41663 -0.41302 -0.40280 -0.38671 -0.38509 -0.37348 -0.36903 -0.35586 -0.35471 -0.34283 -0.34053 -0.33726 -0.32523 -0.32349 -0.31428 -0.31196 -0.30846 -0.30763 -0.29853 -0.29817 -0.29313 -0.28734 -0.25107 -0.24666 -0.22660 -0.22186 -0.20248 -0.19780 -0.17607 -0.04077 -0.03778 -0.00644 0.05843 0.07946 0.08309 0.08850 0.09589 0.09742 0.10014 0.10299 0.10642 0.11299 0.11507 0.12070 0.12504 0.13095 0.13343 0.13699 0.14137 0.14393 0.14935 0.16180 0.16660 0.16858 0.17291 0.17435 0.17960 0.18258 0.19301 0.19573 0.20407 0.20804 0.21211 0.21806 0.21997 0.22474 0.23364 0.23577 0.24586 0.25328 0.25785 0.26888 0.27217 0.27264 0.27763 0.28210 0.28920 0.28995 0.29120 0.29489 0.29719 0.31053 0.31697 0.32144 0.32587 0.33284 0.33544 0.34403 0.34642 0.35252 0.36127 0.36633 0.36809 0.38257 0.38465 0.39100 0.40073 0.40735 0.40822 0.41804 0.41961 0.42183 0.42718 0.43879 0.44474 0.45216 0.45562 0.46547 0.48044 0.48588 0.49246 0.49494 0.51068 0.52679 0.53350 0.54913 0.56618 0.59397 0.60805 0.61690 0.62601 0.63588 0.65469 0.67101 0.69425 0.69878 0.73387 0.75646 0.76390 0.78335 0.79866 0.83039 0.83508 0.85508 0.86176 0.88151 0.90001 0.90762 0.91635 0.93735 0.94123 0.94583 0.96081 0.97726 0.98834 0.99565 0.99918 1.00594 1.02777 1.04011 1.04681 1.06713 1.07827 1.07837 1.08695 1.10711 1.11922 1.13426 1.14854 1.15695 1.16934 1.17670 1.18530 1.19330 1.20478 1.22241 1.25371 1.27627 1.31341 1.32562 1.33864 1.36507 1.38373 1.49347 1.52395 1.59638 1.74526 22.32325 22.44298 22.49263 22.51954 22.54596 22.55559 22.60064 22.60736 22.62764 22.63786 22.64641 22.65252 22.65965 22.68229 22.69194 22.78029 31.49945 31.55888 41.59369 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.295509 -0.387295 -0.366838 -0.141946 -0.495492 -0.503866 -0.251296 0.551192 0.185781 -0.395092 -0.451435 -0.184248 -0.242226 -0.226088 -0.700927 -0.243133 -0.324720 -0.377290 -0.678076 0.233763 0.234856 0.223664 0.261173 0.228271 0.230041 0.361562 0.226580 0.238732 0.235416 0.222785 0.226201 0.254306 0.211386 0.264194 0.207754 0.228645 0.212377 0.181483 0.187474 0.215382 0.221107 0.211920 0.209431 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 O N N C C C C C C C C C C C C C C C C -0.295509 -0.025733 -0.112532 0.091818 -0.036972 -0.014422 -0.021254 0.551192 0.185781 -0.168513 -0.212703 0.051167 -0.019442 0.000113 -0.017593 -0.014488 0.069141 0.025566 -0.035618 0.00000 8.04662373e-01 1.20391143e+00 8.43410294e-01 1.89875916e+02 -1.50618861e+01 2.07332181e+02 9.29929152e+00 6.80304523e+00 1.59100211e+02 -9.3722 -2.5183 -0.0005 0.0006 0.0006 3.4996 7.9911 15.5648 28.2914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6958 14.7833 28.2468 48.7461 51.6320 53.8819 68.5262 74.4512 108.0663 123.1707 143.8785 182.1778 207.2076 219.4498 223.3462 227.0924 263.7435 296.1117 321.9572 335.9052 361.2517 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