Gaussian 09 GINC-KIMIK2108 CBGUSER 000154690 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.23219999999986 0 1 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26769.inp" -scrdir="/scratch/" chk=000154690.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154690 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 32 14 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 13 32 33 14 34 15 35 16 36 16 37 38 1.5927 1.4639 1.1749 1.5311 1.531 1.0964 1.0964 1.5335 1.097 1.0969 1.532 1.0972 1.097 1.5335 1.0978 1.0981 1.5322 1.097 1.0967 1.5081 1.098 1.0979 1.5256 1.0969 1.0965 1.3866 1.3867 1.0984 1.0983 1.3949 1.0863 1.3948 1.0863 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 2 2 2 9 9 32 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 9 32 33 32 33 33 14 34 34 15 35 35 16 36 36 16 37 37 15 38 38 114.9117 111.0545 109.6333 109.605 109.6531 109.5761 107.2388 113.4446 109.1308 109.544 108.9263 108.7908 106.7884 113.5018 109.0817 109.3752 108.955 108.9532 106.7535 115.3603 108.7481 108.4602 109.1315 108.7611 105.9711 113.3879 108.933 108.5405 109.3295 109.6503 106.7842 113.9057 109.3946 109.4184 109.3582 109.1374 105.2681 112.39 109.1899 109.4752 109.5458 108.9638 107.1361 119.4063 119.4125 121.1811 109.9743 110.746 110.4733 109.3018 108.5571 107.7279 119.4134 121.1308 119.4558 119.404 121.1377 119.4582 119.9942 120.0054 120.0003 120.003 120.0022 119.9947 120.0043 119.9969 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 1 1 17 17 2 2 32 32 -1 -2 180.9364 estimate D2E/DX2|estimate D2E/DX2 180.5475 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 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 13 13 8 8 12 12 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 32 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 2 32 33 2 32 33 2 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 179.8895 -59.1959 60.0779 178.5747 -59.7816 56.8051 -60.0958 61.5479 178.1345 57.3607 179.0043 -64.409 179.5136 -58.8031 57.6188 58.1957 179.8791 -63.6991 -59.2555 62.4279 178.8498 176.3123 -60.7388 54.0728 54.5545 177.5033 -67.685 -61.4987 61.4502 176.2618 177.1233 -60.8976 55.0175 55.3693 177.3483 -66.7366 -60.7473 61.2317 177.1468 -177.8086 59.4779 -55.3641 59.4463 -63.2671 -178.1092 -55.7303 -178.4438 66.7141 177.6241 -60.606 56.3938 55.8663 177.6362 -65.364 -60.8898 60.8801 177.8799 -89.9659 89.9982 32.7675 -147.2684 147.4355 -32.6004 60.8382 -60.9404 -178.1921 -60.7288 177.4925 60.2408 -177.6391 60.5822 -56.6694 179.9889 0.1068 0.0255 -179.8566 -179.9799 -0.1085 -0.0165 179.8549 -0.0229 -179.9714 179.8612 -0.0873 0.0049 179.9679 -179.8686 0.0943 0.0117 -179.9721 179.9602 -0.0236 -0.0027 179.9811 -179.9657 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 8474 LenP2D= 26681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00322 0.00327 0.00339 0.00343 0.00350 0.00355 0.00423 0.00621 0.00909 0.01600 0.02155 0.02157 0.02158 0.02159 0.02179 0.02200 0.02216 0.02230 0.03456 0.03465 0.03468 0.03476 0.03487 0.03510 0.03926 0.04095 0.04721 0.04744 0.04798 0.04807 0.04813 0.04820 0.04830 0.05430 0.06084 0.08268 0.08354 0.08408 0.08412 0.08418 0.08549 0.09069 0.11480 0.11718 0.12212 0.12243 0.12262 0.12265 0.12296 0.12380 0.12866 0.13985 0.15954 0.16000 0.16000 0.16001 0.16010 0.21568 0.21896 0.21915 0.21920 0.21953 0.21961 0.22001 0.22007 0.22092 0.22440 0.23311 0.25022 0.28306 0.29093 0.29196 0.29257 0.29314 0.29328 0.29715 0.31627 0.33260 0.33863 0.33888 0.33901 0.33913 0.33929 0.34001 0.34013 0.34016 0.34020 0.34024 0.34042 0.34059 0.34081 0.34097 0.34409 0.34667 0.35244 0.35263 0.35274 0.35294 0.35542 0.42335 0.42939 0.46489 0.46724 0.47713 0.48995 0.53522 1.21073 RFO step: Lambda=-1.18596243D-05. 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 0.00151566 0.00189676 0.00175471 0.00129707 0.00171386 0.00131033 0.00167833 0.00132338 0.00164789 0.00133565 0.00162143 0.00134711 0.00160014 0.00135780 0.00158111 0.00136760 0.00156470 0.00137658 0.00155039 0.00138478 0.00153775 0.00139197 0.00152728 0.00139847 0.00151815 0.00140443 0.00150916 0.00140957 0.00150298 0.00141440 0.00149658 0.00141847 0.00149109 0.00142218 0.00148624 0.00142542 0.00148229 0.00142872 0.00147863 0.00143098 0.00147538 0.00143315 0.00147170 0.00143533 0.00147032 0.00143728 0.00146801 0.00143887 0.00146604 0.00144027 0.00146437 0.00144158 0.00146270 0.00144269 0.00146173 0.00144368 0.00146036 0.00144456 0.00145921 0.00144534 0.00145826 0.00144602 0.00145747 0.00144663 0.00145679 0.00144718 0.00145617 0.00144766 0.00145562 0.00144808 0.00145514 0.00144846 0.00145474 0.00144879 0.00145438 0.00144909 0.00145408 0.00144936 0.00145380 0.00144960 0.00145356 0.00144981 0.00145334 0.00145000 0.00145314 0.00145017 0.00145297 0.00145032 0.00145281 0.00145046 0.00145268 0.00145058 0.00145256 0.00145068 0.00145246 0.00145078 0.00145237 0.00145087 0.00145230 0.00145095 0.36257688 0.35624351 0.02530507 0.35455516 0.02686639 0.35308488 0.02823226 0.35180080 0.02942833 0.35067737 0.03047559 0.34969679 0.03139050 0.34883579 0.03219617 0.34807636 0.03290765 0.34740498 0.03353715 0.34681116 0.03409345 0.34628712 0.03458473 0.34582269 0.03502108 0.34540877 0.03540945 0.34504439 0.03575059 0.34472069 0.03605424 0.34443395 0.03632320 0.34417975 0.03656133 0.34395475 0.03677264 0.34375514 0.03695835 0.34358015 0.03712226 0.34342708 0.03726201 0.34329860 0.03738144 0.34318487 0.03748748 0.34308585 0.03757944 0.34299921 0.03766018 0.34292320 0.03773041 0.34285823 0.03779093 0.34279981 0.03784609 0.34274791 0.03789396 0.34270380 0.03793407 0.34266700 0.03796750 0.34263616 0.03799567 0.34261003 0.03801967 0.34258765 0.03804031 0.34256837 0.03805810 0.34255175 0.03807340 0.34253752 0.03808646 0.34252542 0.03809750 0.34251524 0.03810673 0.34250679 0.03811435 0.34249986 0.03812055 0.34249427 0.03812551 0.34248984 0.03812939 0.34248642 0.03813233 0.34248388 0.03813447 0.34248209 0.03813591 0.34248095 0.03813675 0.34248038 0.03813706 0.34248031 0.03813691 0.34248067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000889 0.000147 0.001116 0.000103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.843402e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 13 32 33 14 34 15 35 16 36 16 37 38 1.6375 1.4296 1.2045 1.5455 1.5457 1.1097 1.1096 1.5448 1.1105 1.1103 1.5457 1.11 1.1103 1.5519 1.1091 1.1091 1.5433 1.1101 1.1083 1.523 1.1083 1.1085 1.5517 1.1073 1.1086 1.4187 1.4189 1.1093 1.1086 1.4138 1.0974 1.4135 1.0975 1.4141 1.0962 1.4144 1.0962 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 2 2 2 9 9 32 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 9 32 33 32 33 33 14 34 34 15 35 35 16 36 36 16 37 37 15 38 38 179.9819 113.066 109.3404 109.2493 109.3746 109.2712 106.3155 113.1214 109.3879 109.2353 109.3132 109.3057 106.2456 113.1138 109.1861 109.2767 109.1921 109.512 106.3342 112.9298 109.6144 109.647 109.1197 109.1601 106.1415 112.6972 109.4369 109.1511 109.3856 109.5062 106.471 112.7947 108.7047 108.6277 109.9049 109.9647 106.6436 113.6876 110.0296 109.9053 108.9583 107.0015 107.0059 120.8696 120.7382 118.3651 112.888 108.824 108.768 109.388 109.6509 107.1552 120.954 119.3599 119.6856 120.9503 119.4037 119.6454 120.1048 119.9256 119.969 120.1132 119.9551 119.9312 119.5126 120.2381 120.2486 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A68 1 17 2 32 -1 179.629 -DE/DX|=|0.0009 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 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 13 13 8 8 12 12 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 32 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 2 32 33 2 32 33 2 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 160.6508 -77.7071 38.7141 -179.6391 -57.5324 58.3741 -57.5257 64.581 -179.5125 58.4457 -179.4475 -63.5411 -177.8195 -56.0187 59.9042 60.0863 -178.1129 -62.1899 -55.9167 65.8841 -178.1929 -179.4485 -57.5574 58.5852 58.403 -179.7059 -63.5633 -57.5011 64.3899 -179.4675 -179.8856 -57.9394 58.2174 58.3169 -179.7368 -63.5801 -57.7408 64.2054 -179.6379 -179.1606 58.6864 -56.9862 58.6703 -63.4826 -179.1552 -56.9209 -179.0739 65.2535 -179.7049 -57.1883 60.398 58.3199 -179.1635 -61.5772 -58.0088 64.5078 -177.9059 -91.2674 86.8058 30.2079 -151.719 147.3133 -34.6135 63.2583 -58.0648 -175.3034 -59.8466 178.8303 61.5918 -175.2133 63.4636 -53.7749 178.0983 -2.1623 -0.0196 179.7198 -178.1107 2.1718 0.0097 -179.7077 0.0164 179.7255 -179.7221 -0.0129 0.0033 -179.734 179.7201 -0.0172 -0.0029 179.7248 -179.712 0.0157 -0.0068 -179.7344 179.7306 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 226.23219999999986 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767443 0.000000 7.890978 5.343141 0.000000 9.356928 6.735481 1.531115 0.000000 7.084331 4.395902 1.531043 2.524429 0.000000 10.339936 7.845119 2.562060 1.533473 3.909332 0.000000 5.587448 2.967950 2.561588 3.908611 1.531979 5.122484 0.000000 11.804158 9.246571 3.951636 2.591828 5.115987 1.533500 6.466747 0.000000 5.054575 2.448700 3.931877 5.084683 2.560886 6.442073 1.532201 7.676287 0.000000 12.819394 10.371689 5.109325 3.935391 6.424978 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2S 20 H 1S 2S 21 H 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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 0.74106 1.22734 0.97761 1.00888 1.08940 0.82081 1.79481 1.79888 1.80255 0.21234 0.21137 0.21050 0.64354 0.69760 0.74779 0.44236 0.63263 0.77138 1.15952 0.83052 0.88229 0.60245 1.04712 0.95661 1.01336 0.11392 0.00417 0.24155 1.17426 0.81420 0.72511 0.60564 0.86512 0.89079 0.91847 0.05120 0.14827 0.20867 1.17427 0.81420 0.72517 0.60359 0.86613 0.88949 0.91749 0.04096 0.14659 0.19683 1.17427 0.81419 0.72478 0.60606 0.86675 0.88959 0.91692 0.04407 0.15085 0.19717 1.17428 0.81418 0.72685 0.60310 0.85553 0.89058 0.92271 0.03573 0.15480 0.21864 1.17425 0.81422 0.72485 0.60408 0.86207 0.89897 0.91649 0.03903 0.15170 0.19034 1.17422 0.81413 0.72234 0.68157 0.87068 0.89442 0.93045 0.07294 0.16606 0.24517 1.17425 0.81417 0.72675 0.60534 0.85904 0.89741 0.92297 0.04055 0.15602 0.20409 1.17436 0.81390 0.75946 0.35441 0.86801 0.82244 0.91670 -0.04774 0.02869 -0.21681 1.17431 0.81417 0.73733 0.65376 0.94661 0.78875 0.91122 0.15527 0.07563 0.19536 1.17434 0.81401 0.75221 0.52817 0.87974 0.83448 0.92747 0.14714 0.16677 0.20818 1.17434 0.81401 0.75213 0.52814 0.87929 0.84066 0.92180 0.13932 0.22739 0.15584 1.17438 0.81410 0.75604 0.50520 0.87404 0.82910 0.92094 0.08808 0.19779 0.07820 1.17438 0.81410 0.75602 0.50506 0.87490 0.82219 0.92702 0.09610 0.12962 0.13820 1.17437 0.81414 0.75458 0.51520 0.88698 0.83433 0.90680 0.17881 0.18698 -0.00314 1.17457 0.81378 0.81990 0.51886 0.93696 0.84909 0.79178 0.14934 0.13879 0.22916 0.51907 0.27861 0.51873 0.27617 0.51929 0.28448 0.51934 0.28076 0.51901 0.28171 0.51961 0.28528 0.51864 0.26776 0.51854 0.27118 0.51939 0.28872 0.51691 0.25792 0.51797 0.27510 0.51796 0.27699 0.51691 0.26351 0.51739 0.28085 0.51651 0.24727 0.51754 0.23633 0.52112 0.23640 0.52115 0.23666 0.52131 0.25061 0.52133 0.25083 0.52077 0.24794 -0.8278 2.4032 0.6454 2.6225 -129.3687 -113.0771 -105.7938 18.7854 2.6277 2.6887 -13.2888 3.0028 10.2860 18.7854 2.6277 2.6887 -365.8900 35.0669 -6.2575 -76.2738 83.7256 32.2328 -83.2674 10.0174 -4.6735 -6.5262 -19536.2252 -1020.6576 -408.3371 1454.2096 -70.9822 343.3341 26.3317 -69.5552 18.9660 -3255.1306 -2964.1793 -237.6835 66.2858 -13.3108 123.9256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.23219999999986 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841959 0.000000 7.034137 5.503365 0.000000 8.363734 6.896082 1.545485 0.000000 6.432888 4.500692 1.545672 2.578654 0.000000 9.207297 8.016466 2.578712 1.544754 3.960552 0.000000 5.212019 3.081765 2.579522 3.960933 1.545673 5.158036 0.000000 10.577876 9.392464 3.965202 2.581213 5.159856 1.551903 6.506634 0.000000 5.081558 2.485363 3.955663 5.149723 2.571330 6.496436 1.543291 7.730791 0.000000 11.537655 10.545774 5.139789 3.939337 6.482739 2.561110 7.719067 1.522984 9.039496 0.000000 4.271568 1.429617 5.170503 6.511383 3.967310 7.748892 2.591055 9.078332 1.551674 10.309796 0.000000 11.735202 11.068294 5.900974 4.795836 7.263090 3.426571 8.432358 2.559144 9.775469 1.418660 10.998033 0.000000 12.424982 11.295001 5.849931 4.754703 7.211008 3.385123 8.390910 2.557660 9.731080 1.418869 10.962650 2.436880 0.000000 12.766449 12.228672 7.122552 6.108786 8.545747 4.657564 9.642632 3.862152 11.036189 2.464721 12.201219 1.413836 2.820184 0.000000 13.404837 12.434626 7.079990 6.076191 8.501165 4.626833 9.606106 3.860851 10.996559 2.464557 12.169052 2.820039 1.413491 2.443527 0.000000 13.568174 12.873292 7.646003 6.659540 9.104028 5.155728 10.181737 4.375414 11.601613 2.852830 12.749845 2.450374 2.450415 1.414121 1.414393 0.000000 1.637514 1.204460 6.037953 7.421520 5.218921 8.425923 3.875196 9.812556 3.539263 10.887610 2.634076 11.269174 11.704270 12.380922 12.779137 13.098417 0.000000 7.371204 5.735972 1.109710 2.180814 2.181422 2.804574 2.825924 4.255521 4.256994 5.256304 5.311284 6.133438 5.716469 7.238613 6.887702 7.574911 6.326963 0.000000 6.414260 5.311652 1.109602 2.179553 2.180002 2.810314 2.791553 4.252928 4.234917 5.264702 5.273535 5.782357 6.094848 6.950363 7.212949 7.594747 5.632951 1.776092 0.000000 9.047909 7.294286 2.182010 1.110491 2.805209 2.180402 4.259264 2.811597 5.272825 4.224518 6.700743 5.292516 4.830417 6.586737 6.220192 6.985592 7.961310 2.541250 3.096352 0.000000 8.285224 6.966832 2.179900 1.110311 2.809348 2.180171 4.238353 2.804291 5.260149 4.228249 6.673910 4.873512 5.265710 6.259632 6.570135 6.997862 7.421642 3.095731 2.530395 1.776472 0.000000 6.368934 4.638519 2.179198 2.790103 1.110005 4.238158 2.179277 5.257452 2.799754 6.648819 4.249243 7.306441 7.542500 8.647795 8.848420 9.345668 5.254188 3.095282 2.545994 3.100523 2.562120 0.000000 7.291653 5.076713 2.180573 2.822163 1.110275 4.256255 2.183621 5.293239 2.800343 6.669703 4.254805 7.611828 7.265427 8.902376 8.606984 9.349776 5.950651 2.523994 3.095326 2.592328 3.159203 1.777083 0.000000 8.747697 7.890524 2.808698 2.183250 4.253630 1.109086 5.270573 2.183118 6.675482 2.795630 7.822025 3.212676 3.781074 4.381895 4.815118 5.068266 8.145283 3.123858 2.583785 3.098010 2.541731 4.447170 4.794120 0.000000 9.480873 8.188826 2.817248 2.183678 4.255761 1.109096 5.294811 2.183650 6.691500 2.782644 7.852416 3.811888 3.141547 4.832359 4.321583 5.047061 8.647640 2.586791 3.147521 2.536838 3.098076 4.779866 4.444980 1.773166 0.000000 5.613665 3.435478 2.810097 4.262608 2.182532 5.285974 1.110117 6.704127 2.179777 7.811861 2.824843 8.607186 8.315426 9.738200 9.480420 10.140214 4.265867 2.601238 3.106719 4.475184 4.786159 3.096451 2.542259 5.449152 5.187685 0.000000 4.360935 2.758367 2.807056 4.235850 2.177453 5.267896 1.108263 6.670387 2.179957 7.789973 2.823575 8.334899 8.555159 9.503582 9.697680 10.134369 3.236754 3.159598 2.561395 4.780542 4.407541 2.527868 3.095360 5.144834 5.475523 1.777149 0.000000 10.497337 9.430738 4.242397 2.805258 5.271491 2.177100 6.668492 1.108260 7.796342 2.167261 9.184986 2.698681 3.421210 4.093189 4.602733 4.874630 9.796568 4.779444 4.427274 3.138902 2.571097 5.133182 5.477751 2.524547 3.091546 7.037958 6.766562 0.000000 11.109961 9.670911 4.238030 2.790731 5.257553 2.176285 6.675207 1.108520 7.794273 2.168220 9.197331 3.408447 2.716768 4.593895 4.105203 4.875702 10.209516 4.440033 4.773296 2.563046 3.105243 5.406564 5.155361 3.090691 2.536250 6.827073 7.012062 1.777864 0.000000 5.024201 2.744810 4.248930 5.260777 2.802351 6.673621 2.185988 7.798342 1.107324 9.163031 2.179514 9.814328 9.981251 11.122759 11.270477 11.797963 3.612906 4.794004 4.446052 5.432372 5.135230 2.573414 3.117668 6.808853 7.039929 3.099412 2.548375 7.706225 7.893988 0.000000 6.119593 3.399275 4.262975 5.303309 2.826201 6.703760 2.185322 7.848437 1.108566 9.199210 2.154655 10.062658 9.792385 11.337577 11.097493 11.815583 4.533484 4.451359 4.786837 5.191708 5.488783 3.160485 2.599669 7.053294 6.830168 2.526737 3.098669 7.969713 7.754693 1.781326 0.000000 4.744691 2.073115 5.298921 6.709632 4.264493 7.845479 2.824729 9.232207 2.186570 10.390911 1.109315 11.143598 10.916861 12.287903 12.081919 12.728172 3.170871 5.205277 5.455385 6.850963 7.044298 4.792157 4.458641 7.953548 7.791706 2.604328 3.150656 9.467482 9.319818 3.095140 2.502689 0.000000 4.747129 2.071849 6.085026 7.334601 4.756754 8.651353 3.535926 9.915540 2.189424 11.204655 1.108580 11.919872 11.864274 13.157223 13.106526 13.714854 3.169492 6.264398 6.257959 7.431350 7.430620 4.919666 4.892107 8.778858 8.786182 3.809652 3.848916 9.977658 9.968631 2.522711 2.441717 1.784655 0.000000 11.216717 10.698067 5.765546 4.684077 7.038980 3.510456 8.202035 2.760824 9.492690 2.177943 10.716328 1.097382 3.432609 2.177138 3.917406 3.442220 10.830510 6.178888 5.529419 5.311729 4.532916 6.933554 7.486761 3.107474 4.155282 8.505946 8.019516 2.488418 3.729314 9.422803 9.857026 10.961084 11.617936 0.000000 12.470739 11.112860 5.672857 4.609537 6.943666 3.438828 8.126662 2.759093 9.411800 2.178670 10.652232 3.432943 1.097459 3.917625 2.176457 3.442076 11.624217 5.420698 6.098767 4.459596 5.257306 7.370854 6.846955 4.091887 2.994516 7.972842 8.423286 3.751560 2.522712 9.730869 9.360249 10.547446 11.516797 4.341462 0.000000 13.060922 12.741003 7.836714 6.876997 9.244256 5.472062 10.296313 4.736629 11.686638 3.454334 12.816944 2.178726 3.916338 1.096172 3.438283 2.179449 12.801568 8.021388 7.544258 7.445353 6.919527 9.272419 9.684402 5.038280 5.733999 10.444638 10.061735 4.792446 5.540565 11.717953 12.061238 12.947026 13.781486 2.504159 5.013778 0.000000 14.153119 13.091124 7.768251 6.825942 9.171348 5.425911 10.235848 4.735222 11.620492 3.454459 12.762880 3.916223 2.178755 3.438010 1.096199 2.179309 13.479946 7.451994 7.970955 6.862363 7.414350 9.603678 9.197761 5.698605 4.956475 10.014359 10.386292 5.554594 4.810668 11.966862 11.657869 12.597937 13.695773 5.013588 2.503686 4.345861 0.000000 14.424875 13.821978 8.667459 7.730850 10.145586 6.213997 11.178974 5.471324 12.620634 3.948749 13.731470 3.444587 3.444622 2.182133 2.182490 1.095925 14.011807 8.553740 8.576083 8.063798 8.077777 10.404853 10.404842 6.074406 6.052187 11.101931 11.100431 5.950569 5.951612 12.836315 12.848833 13.680242 14.714155 4.348074 4.347814 2.513597 2.513430 0.000000 0.8224636 0.0821071 0.0768256 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 8538 LenP2D= 26738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1035.63853911477 -1035.64798643784 -0.009447323066 -1035.83361951945 -0.185633081610 -1035.34164212024 0.491977399211 -1035.97123126760 -0.629589147363 -1036.00117509005 -0.029943822449 -1036.00664097320 -0.005465883149 -1036.00717456480 -0.000533591600 -1036.00718245347 -0.000007888670 -1036.00726385965 -0.000081406177 -1036.00726296652 0.000000893128 -1036.00726419349 -0.000001226968 -1036.00726416147 0.000000032021 -1036.00726424050 -0.000000079032 -1036.00726424358 -0.000000003086 -1036.00726424366 -0.000000000079 -1036.00726424368 -0.000000000015 -1036.00726424 17 1.032703796520e+03 -4.616761706020e+03 1.453106386890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.25689374e-01 9.45504360e-01 2.53939371e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019807522 -0.014065756 0.004609808 -0.076962953 0.057540509 -0.015744045 -0.000359222 0.005750239 -0.002797741 -0.006942171 -0.001702116 0.000328699 0.003974706 -0.002667134 0.001434791 0.003346470 -0.004213117 0.002842279 -0.002254809 0.001590639 -0.001753214 0.001339746 0.007994478 -0.002958992 -0.005018313 -0.002337880 0.001148739 0.028218367 0.019073260 -0.006301266 -0.025966840 0.033711696 -0.001905240 -0.006265768 -0.009783280 -0.011063843 -0.006760209 -0.000864791 0.014274455 -0.004460394 -0.007655393 -0.009718018 -0.005109446 -0.000101363 0.012138602 -0.011421462 -0.007494390 0.002405810 0.085643844 -0.078412521 0.009198035 -0.000520041 -0.003087380 0.007588801 0.000596946 -0.007368204 -0.003383320 -0.000013914 0.007683862 0.003782439 0.001493509 0.003456849 -0.007694912 -0.000118144 0.002787878 -0.007747527 -0.001457384 0.007676648 0.003408386 -0.000678025 -0.006582695 -0.003883497 -0.001108976 -0.003104842 0.006948889 0.000335949 -0.002617151 0.008374539 0.002717473 -0.006572095 -0.002830604 0.001670720 0.001207010 -0.007176493 0.001779618 0.005356704 0.005125928 0.001492320 0.001448422 -0.006567168 0.000113431 0.007257905 0.003729945 0.000310868 -0.003535673 0.005521023 0.006822469 0.000591926 -0.001591761 0.004164441 0.001715994 -0.005515970 0.003932748 0.004883857 0.003476488 -0.003130062 -0.003892284 -0.004886504 -0.003427450 -0.000065191 0.006082989 -0.005785565 -0.003604621 0.001099470 0.085643844 0.016014152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.04164426236 -1036.04169418362 -0.000049921262 -1036.04169412108 0.000000062540 -1036.04151022007 0.000183901018 -1036.04150541632 0.000004803741 -1036.04151078354 -0.000005367220 -1036.04151088426 -0.000000100716 -1036.04151088801 -0.000000003750 -1036.04151088857 -0.000000000560 -1036.04151088856 0.000000000009 -1036.04151089 10 1.031486509237e+03 -4.601237205420e+03 1.446068264183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.067667 -14.040418 -9.994331 -9.972908 -9.915424 -9.910396 -9.902834 -9.902683 -9.901403 -9.900887 -9.900078 -9.899952 -9.896501 -9.896397 -9.892549 -9.892255 -9.891932 -7.669247 -5.693476 -5.682447 -5.682380 -0.885966 -0.773508 -0.754062 -0.731470 -0.712067 -0.693184 -0.674669 -0.669138 -0.643394 -0.604414 -0.563435 -0.541339 -0.531722 -0.519078 -0.512886 -0.492842 -0.453964 -0.440052 -0.432263 -0.418921 -0.409068 -0.404164 -0.393715 -0.378319 -0.375287 -0.371108 -0.369327 -0.364082 -0.351547 -0.343142 -0.333436 -0.330177 -0.322828 -0.310970 -0.306082 -0.304035 -0.295779 -0.293452 -0.286349 -0.284036 -0.278355 -0.270847 -0.221482 -0.212721 -0.208359 -0.208004 -0.033973 -0.031828 -0.020053 -0.018580 0.039161 0.068907 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1.147589 1.158660 1.170537 1.179876 1.192699 1.224258 1.240669 1.251024 1.301960 1.333033 1.338391 1.376643 1.423943 1.485693 1.537342 5.119043 5.119533 5.191257 7.340441 22.335734 22.389680 22.475207 22.525963 22.548741 22.557388 22.580618 22.612884 22.637988 22.657999 22.676641 22.678534 22.683465 22.688356 22.781410 31.470585 191.567303 121.096230 22.043001 15.954860 15.959364 15.957707 15.955665 15.956040 15.955921 15.956349 15.958033 15.954884 15.955160 15.958136 15.956900 15.958148 15.958205 15.957800 18.391704 17.449036 17.467853 17.467952 2.146970 1.471439 1.542364 1.412468 1.565631 1.891240 1.691333 1.602169 1.574430 1.542741 1.496189 1.429045 1.385819 1.202259 1.334385 1.345683 1.007501 1.026990 0.919646 1.087014 1.158206 1.312452 1.149323 2.129749 1.221040 1.222796 1.181096 1.151182 1.346044 1.221058 1.153146 1.318079 1.222617 1.107405 1.185595 1.267964 1.307635 1.249094 1.181693 1.113796 1.029981 1.522797 1.131255 1.226323 1.849862 1.838802 1.365597 1.428088 1.941028 1.913934 2.536514 1.123060 0.926492 1.068743 1.074528 1.243765 1.337809 1.115658 1.119285 1.267283 1.193248 1.101242 1.157073 1.321549 1.075387 1.336409 1.068789 1.290368 1.061258 1.327161 1.305946 1.290894 1.138324 1.302246 1.121423 1.255416 1.190321 1.447777 1.186338 1.389816 1.387941 1.240478 1.348749 1.355600 1.409634 1.409235 1.131475 1.228364 1.341374 1.352312 1.382628 1.295738 1.295543 1.181824 1.504951 1.512081 1.655969 1.555286 1.688845 1.708793 1.712945 1.926440 1.781212 1.877039 1.578993 1.502219 1.694797 1.643793 1.945455 1.725172 2.146702 1.788117 1.875272 2.015139 1.772292 2.262954 2.150580 2.413632 1.751730 2.206993 1.619212 2.474863 2.111056 2.066357 1.335089 2.398123 2.183692 2.604728 2.619067 2.493743 2.192818 3.138809 2.007385 1.751760 2.043184 2.269358 2.255957 2.645489 2.289094 2.333870 3.262190 3.794287 3.210488 2.960914 2.858580 3.042221 2.977974 2.911741 3.037679 3.031956 3.080892 2.498978 2.983137 3.062397 2.917356 2.983437 2.824359 2.618184 2.671089 2.668643 2.724545 2.636561 2.593949 2.574653 2.567059 2.586230 2.608089 2.712335 2.675663 2.776452 2.964368 2.772662 2.768237 2.910546 3.261313 2.767052 2.872661 2.854044 13.848824 13.848896 13.933264 29.693622 57.407812 57.403504 57.414439 57.412994 57.410229 57.406387 57.408659 57.401732 57.397587 57.391728 57.380758 57.395584 57.372837 57.379972 57.381737 80.069389 495.080287 1.031486509237D+03 PT2846.100S Fri Sep 1 02:22:43 2017 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 S N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.169151 0.148480 -0.401728 -0.374719 -0.384648 -0.396380 -0.375995 -0.571980 -0.400599 0.526587 -0.452406 -0.432498 -0.432913 -0.237878 -0.237582 -0.249057 -0.422239 0.202316 0.205106 0.196228 0.199907 0.199279 0.195103 0.213595 0.210277 0.191891 0.225171 0.206930 0.205049 0.219579 0.201759 0.236213 0.246126 0.242479 0.242182 0.228082 0.227842 0.231289 0.00000 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0.35288 0.35705 0.36535 0.37003 0.37580 0.37850 0.39139 0.40069 0.40780 0.40887 0.41076 0.41553 0.43100 0.43498 0.43903 0.44634 0.46512 0.47716 0.48156 0.49132 0.49859 0.50368 0.52083 0.53282 0.54248 0.55387 0.57884 0.58507 0.59017 0.60253 0.61552 0.63299 0.65630 0.66852 0.68357 0.69693 0.73160 0.75056 0.75984 0.79077 0.81511 0.83489 0.85307 0.86565 0.88678 0.91283 0.92093 0.92185 0.93741 0.96249 0.97920 0.98176 0.98306 1.01633 1.02886 1.03340 1.05066 1.06676 1.07111 1.07986 1.11314 1.12038 1.14659 1.14759 1.15866 1.17054 1.17988 1.19270 1.22426 1.24067 1.25102 1.30196 1.33303 1.33839 1.37664 1.42394 1.48569 1.53734 5.11904 5.11953 5.19126 7.34044 22.33573 22.38968 22.47521 22.52596 22.54874 22.55739 22.58062 22.61288 22.63799 22.65800 22.67664 22.67853 22.68347 22.68836 22.78141 31.47059 191.56730 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 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0.81415 0.75557 0.51968 0.86142 0.84732 0.89289 0.08628 0.19245 0.08462 1.17442 0.81415 0.75546 0.52000 0.86481 0.83659 0.90040 0.11143 0.10028 0.15270 1.17442 0.81418 0.75436 0.53345 0.87652 0.84515 0.88162 0.17682 0.15527 0.03235 1.17457 0.81431 0.79974 0.63165 0.78280 0.93331 0.82300 0.22097 0.15578 0.19548 0.51378 0.29003 0.51338 0.28666 0.51375 0.29451 0.51369 0.29228 0.51346 0.29005 0.51376 0.29499 0.51351 0.27464 0.51378 0.27560 0.51323 0.29396 0.51265 0.26973 0.51322 0.28104 0.51292 0.28286 0.51224 0.26577 0.51186 0.27953 0.50992 0.25742 0.51086 0.24766 0.51650 0.25229 0.51658 0.25317 0.51637 0.26096 0.51645 0.26150 0.51609 0.25751 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 S N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.099118 0.249322 -0.388070 -0.364444 -0.372912 -0.389349 -0.366690 -0.565188 -0.376243 0.503925 -0.413389 -0.418091 -0.413064 -0.228792 -0.230226 -0.244135 -0.531626 0.196188 0.199966 0.191737 0.194032 0.196499 0.191247 0.211855 0.210619 0.192812 0.217611 0.205742 0.204212 0.221989 0.208613 0.232662 0.241483 0.231209 0.230251 0.222669 0.222055 0.226401 0.00000 -3.70137177e-01 1.56037529e+00 7.54569631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9408 3.9661 1.9179 4.5048 -128.2307 -116.1483 -108.1931 27.6863 10.6388 0.4405 -10.7067 1.3757 9.3310 27.6863 10.6388 0.4405 -275.5590 78.9442 58.4661 -90.4596 145.6684 125.1155 -68.7275 24.1937 23.1987 -30.8555 -17190.6861 -1462.0190 -581.7466 1736.2670 693.7313 446.1231 -199.4666 371.7279 -204.3142 -3147.9516 -2771.4323 -338.7828 -127.8871 184.9494 146.1601 0 -1036.0415109 9.537E-9 3.4E-4 -7.9601478,1.0228054,6.9373423,20.5840912,7.9097121,0.3274952 C01 [X(C15H21N1S1)] -0.3701372 1.5603753 0.7545696 @ 0.000015879 0.000252202 -0.000169128 0.000561307 -0.001024380 -0.000307999 -0.000008099 0.000462545 -0.000262738 -0.000081069 -0.000167960 0.000063729 0.000135661 -0.000250842 0.000131593 0.000990736 -0.000739975 0.000473392 -0.000318270 0.000082516 -0.000049646 -0.001442976 0.000512886 -0.000514898 0.000525992 -0.000439491 0.000151259 0.001096516 0.000649944 -0.000260590 -0.000710024 0.001407929 0.000050982 -0.000567886 -0.000539818 0.000080134 -0.000586599 -0.000424957 0.000289462 0.000219250 0.000159314 0.000014447 0.000213494 0.000108022 -0.000059244 -0.000138032 -0.000057810 0.000036412 -0.000305527 -0.000031731 0.000378068 0.000027552 -0.000102396 0.000125137 -0.000004875 -0.000112189 0.000001564 -0.000002026 0.000059984 0.000002820 -0.000045876 0.000040528 -0.000056838 0.000009637 -0.000002900 -0.000040490 -0.000002246 0.000101004 -0.000065293 -0.000127075 0.000098019 -0.000002788 -0.000107867 0.000147430 -0.000071627 -0.000014408 0.000000719 0.000013614 0.000093442 -0.000005982 0.000019511 0.000223902 -0.000135819 0.000111943 0.000167198 -0.000147504 0.000148733 -0.000032758 0.000016263 0.000017318 -0.000074037 0.000079713 -0.000060603 0.000075079 -0.000158141 -0.000072340 0.000010408 -0.000154500 -0.000001431 0.000050785 0.000106269 -0.000072250 0.000072148 0.000169941 -0.000061007 0.000019791 0.000006335 -0.000013004 0.000024441 0.000054957 0.000006081 0.000036432 -0.000020124 0.000025714 226.23219999999986 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000154690 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12097.inp" -scrdir="/scratch/" chk=000154690-Freq.chk nprocshared=8 mem=21GB #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 000154690 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 32 14 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001452 0.000341 0.112732 0.027017 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.966372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.6409272764 220 504 220 67 67 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 38 38 38 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 0 226.23219999999986 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841959 0.000000 7.034137 5.503366 0.000000 8.363734 6.896082 1.545484 0.000000 6.432888 4.500692 1.545672 2.578654 0.000000 9.207298 8.016466 2.578711 1.544753 3.960552 0.000000 5.212019 3.081765 2.579523 3.960933 1.545673 5.158035 0.000000 10.577876 9.392464 3.965201 2.581214 5.159857 1.551904 6.506634 0.000000 5.081557 2.485363 3.955663 5.149723 2.571329 6.496436 1.543290 7.730791 0.000000 11.537656 10.545774 5.139789 3.939337 6.482740 2.561111 7.719067 1.522984 9.039496 0.000000 4.271568 1.429616 5.170504 6.511383 3.967309 7.748892 2.591054 9.078332 1.551674 10.309796 0.000000 11.735203 11.068294 5.900974 4.795836 7.263091 3.426572 8.432358 2.559144 9.775468 1.418661 10.998033 0.000000 12.424983 11.295001 5.849930 4.754704 7.211009 3.385123 8.390910 2.557660 9.731080 1.418868 10.962650 2.436880 0.000000 12.766450 12.228673 7.122552 6.108787 8.545748 4.657565 9.642633 3.862152 11.036189 2.464721 12.201219 1.413836 2.820184 0.000000 13.404838 12.434626 7.079989 6.076191 8.501165 4.626833 9.606106 3.860851 10.996558 2.464557 12.169051 2.820039 1.413491 2.443527 0.000000 13.568174 12.873291 7.646002 6.659540 9.104028 5.155728 10.181737 4.375414 11.601613 2.852830 12.749845 2.450374 2.450414 1.414120 1.414393 0.000000 1.637514 1.204460 6.037954 7.421521 5.218921 8.425923 3.875196 9.812556 3.539262 10.887610 2.634076 11.269174 11.704270 12.380922 12.779137 13.098416 0.000000 7.371204 5.735973 1.109710 2.180814 2.181423 2.804573 2.825924 4.255521 4.256994 5.256304 5.311284 6.133438 5.716469 7.238614 6.887702 7.574911 6.326963 0.000000 6.414260 5.311652 1.109601 2.179554 2.180002 2.810314 2.791552 4.252928 4.234916 5.264703 5.273534 5.782357 6.094848 6.950364 7.212949 7.594747 5.632951 1.776091 0.000000 9.047910 7.294287 2.182010 1.110491 2.805209 2.180401 4.259264 2.811597 5.272825 4.224518 6.700743 5.292516 4.830417 6.586737 6.220191 6.985592 7.961311 2.541250 3.096352 0.000000 8.285224 6.966832 2.179899 1.110311 2.809348 2.180171 4.238353 2.804291 5.260149 4.228249 6.673910 4.873513 5.265711 6.259632 6.570134 6.997861 7.421643 3.095731 2.530395 1.776472 0.000000 6.368934 4.638519 2.179198 2.790104 1.110005 4.238158 2.179277 5.257452 2.799754 6.648820 4.249243 7.306442 7.542500 8.647795 8.848420 9.345668 5.254188 3.095282 2.545994 3.100523 2.562120 0.000000 7.291654 5.076714 2.180573 2.822162 1.110274 4.256254 2.183621 5.293238 2.800344 6.669702 4.254805 7.611828 7.265427 8.902376 8.606983 9.349775 5.950651 2.523994 3.095325 2.592328 3.159203 1.777083 0.000000 8.747697 7.890524 2.808698 2.183251 4.253631 1.109087 5.270572 2.183118 6.675481 2.795630 7.822025 3.212677 3.781074 4.381896 4.815118 5.068266 8.145283 3.123858 2.583786 3.098010 2.541731 4.447170 4.794120 0.000000 9.480873 8.188826 2.817248 2.183678 4.255762 1.109095 5.294811 2.183650 6.691500 2.782644 7.852416 3.811888 3.141547 4.832359 4.321583 5.047061 8.647640 2.586791 3.147521 2.536839 3.098076 4.779866 4.444979 1.773166 0.000000 5.613665 3.435478 2.810098 4.262607 2.182531 5.285974 1.110117 6.704127 2.179777 7.811861 2.824843 8.607186 8.315426 9.738201 9.480420 10.140214 4.265867 2.601238 3.106719 4.475184 4.786158 3.096451 2.542259 5.449152 5.187685 0.000000 4.360935 2.758367 2.807056 4.235850 2.177453 5.267896 1.108263 6.670387 2.179956 7.789973 2.823574 8.334899 8.555160 9.503583 9.697680 10.134368 3.236754 3.159598 2.561395 4.780542 4.407541 2.527868 3.095360 5.144834 5.475522 1.777149 0.000000 10.497337 9.430738 4.242397 2.805259 5.271491 2.177100 6.668493 1.108261 7.796341 2.167261 9.184986 2.698681 3.421211 4.093190 4.602733 4.874630 9.796568 4.779444 4.427274 3.138902 2.571097 5.133183 5.477751 2.524547 3.091546 7.037958 6.766562 0.000000 11.109962 9.670912 4.238030 2.790731 5.257554 2.176285 6.675207 1.108520 7.794273 2.168220 9.197331 3.408447 2.716768 4.593895 4.105202 4.875702 10.209516 4.440034 4.773296 2.563047 3.105244 5.406565 5.155361 3.090691 2.536250 6.827073 7.012062 1.777864 0.000000 5.024201 2.744810 4.248930 5.260776 2.802350 6.673621 2.185987 7.798342 1.107323 9.163031 2.179513 9.814328 9.981251 11.122759 11.270477 11.797963 3.612906 4.794004 4.446051 5.432372 5.135230 2.573413 3.117668 6.808853 7.039928 3.099412 2.548375 7.706225 7.893988 0.000000 6.119593 3.399275 4.262976 5.303309 2.826201 6.703760 2.185323 7.848438 1.108567 9.199210 2.154655 10.062658 9.792386 11.337578 11.097493 11.815584 4.533484 4.451360 4.786837 5.191709 5.488783 3.160486 2.599670 7.053294 6.830169 2.526737 3.098669 7.969714 7.754694 1.781326 0.000000 4.744691 2.073114 5.298922 6.709632 4.264493 7.845479 2.824729 9.232207 2.186570 10.390911 1.109316 11.143598 10.916862 12.287903 12.081919 12.728171 3.170871 5.205277 5.455384 6.850963 7.044298 4.792157 4.458642 7.953548 7.791706 2.604328 3.150656 9.467483 9.319819 3.095140 2.502689 0.000000 4.747129 2.071848 6.085027 7.334601 4.756754 8.651353 3.535926 9.915541 2.189425 11.204655 1.108580 11.919872 11.864274 13.157224 13.106526 13.714853 3.169492 6.264398 6.257959 7.431350 7.430620 4.919666 4.892107 8.778858 8.786182 3.809652 3.848916 9.977659 9.968632 2.522711 2.441717 1.784655 0.000000 11.216717 10.698068 5.765546 4.684077 7.038980 3.510457 8.202035 2.760825 9.492690 2.177944 10.716328 1.097383 3.432610 2.177138 3.917406 3.442220 10.830510 6.178888 5.529420 5.311729 4.532917 6.933555 7.486761 3.107475 4.155282 8.505946 8.019517 2.488418 3.729314 9.422803 9.857027 10.961085 11.617937 0.000000 12.470739 11.112859 5.672857 4.609537 6.943666 3.438827 8.126661 2.759093 9.411800 2.178669 10.652231 3.432943 1.097459 3.917625 2.176457 3.442075 11.624217 5.420698 6.098767 4.459595 5.257306 7.370854 6.846954 4.091886 2.994516 7.972841 8.423285 3.751560 2.522712 9.730868 9.360249 10.547446 11.516797 4.341462 0.000000 13.060922 12.741003 7.836714 6.876997 9.244256 5.472062 10.296313 4.736628 11.686638 3.454334 12.816943 2.178726 3.916338 1.096172 3.438284 2.179449 12.801568 8.021387 7.544258 7.445353 6.919527 9.272420 9.684402 5.038280 5.733999 10.444638 10.061735 4.792445 5.540564 11.717952 12.061238 12.947026 13.781486 2.504158 5.013778 0.000000 14.153120 13.091124 7.768251 6.825942 9.171348 5.425911 10.235849 4.735222 11.620492 3.454459 12.762880 3.916223 2.178755 3.438010 1.096199 2.179309 13.479947 7.451994 7.970956 6.862363 7.414350 9.603679 9.197761 5.698605 4.956476 10.014360 10.386292 5.554594 4.810668 11.966862 11.657870 12.597938 13.695773 5.013588 2.503686 4.345862 0.000000 14.424875 13.821978 8.667458 7.730850 10.145586 6.213997 11.178974 5.471324 12.620633 3.948749 13.731470 3.444587 3.444621 2.182132 2.182490 1.095925 14.011807 8.553740 8.576083 8.063798 8.077776 10.404853 10.404841 6.074406 6.052187 11.101931 11.100431 5.950569 5.951611 12.836314 12.848834 13.680242 14.714155 4.348074 4.347814 2.513597 2.513430 0.000000 C15H21NS 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 0 226.23219999999986 AuxInfo=1/0/N:3,5,4,7,16,6,14,15,9,8,12,13,11,17,10,2,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.2,15.3,16.2,17.1/rA:38S1N2CCCCCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s10;s10;s12;s13;s14s15;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8224637 0.0821071 0.0768256 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= 11026 NPrTT= 54375 LenC2= 8538 LenP2D= 26738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1035.73520311775 -1035.81511135167 -0.079908233924 -1035.93190315884 -0.116791807164 -1035.28936741854 0.642535740296 -1035.96366512631 -0.674297707764 -1036.03497012333 -0.071304997025 -1036.04081988083 -0.005849757503 -1036.04144896123 -0.000629080399 -1036.04147573929 -0.000026778057 -1036.04145533373 0.000020405561 -1036.04145454380 0.000000789933 -1036.04145554384 -0.000001000041 -1036.04145553998 0.000000003861 -1036.04145564821 -0.000000108229 -1036.04145564904 -0.000000000839 -1036.04145564911 -0.000000000063 -1036.04145564911 -0.000000000007 -1036.04145565 17 1.031486879585e+03 -4.601237766137e+03 1.446068503627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908252. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.12D+02 9.96D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.50D+02 3.67D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.48D+00 1.53D-01. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.16D-04 3.24D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.54D-07 3.57D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.01D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.56D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.801 1.472 203.500 19.695 -14.930 131.951 274.844 -9.964 435.945 50.104 -53.126 239.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.400S Fri Sep 1 02:26:19 2017 -88.06767 -14.04042 -9.99433 -9.97291 -9.91542 -9.91039 -9.90282 -9.90267 -9.90139 -9.90088 -9.90006 -9.89994 -9.89650 -9.89640 -9.89255 -9.89225 -9.89193 -7.66925 -5.69347 -5.68245 -5.68238 -0.88597 -0.77349 -0.75406 -0.73147 -0.71207 -0.69318 -0.67467 -0.66914 -0.64339 -0.60441 -0.56343 -0.54133 -0.53172 -0.51908 -0.51288 -0.49284 -0.45394 -0.44005 -0.43226 -0.41892 -0.40907 -0.40416 -0.39371 -0.37832 -0.37529 -0.37111 -0.36933 -0.36408 -0.35155 -0.34314 -0.33344 -0.33018 -0.32283 -0.31097 -0.30608 -0.30403 -0.29578 -0.29345 -0.28635 -0.28404 -0.27835 -0.27085 -0.22148 -0.21272 -0.20836 -0.20800 -0.03397 -0.03182 -0.02006 -0.01858 0.03916 0.06891 0.07853 0.08261 0.09019 0.09460 0.09790 0.10874 0.11638 0.12201 0.12905 0.13254 0.13965 0.14020 0.14100 0.14565 0.14950 0.15849 0.16041 0.16521 0.16776 0.17537 0.18174 0.18331 0.18820 0.19360 0.20222 0.20833 0.21483 0.22271 0.22708 0.22920 0.23336 0.23959 0.24944 0.25645 0.26727 0.27279 0.27750 0.28146 0.29745 0.29960 0.30230 0.30412 0.31154 0.32388 0.32895 0.33702 0.34183 0.35097 0.35290 0.35705 0.36536 0.37004 0.37578 0.37850 0.39139 0.40075 0.40781 0.40894 0.41077 0.41554 0.43101 0.43498 0.43904 0.44634 0.46512 0.47717 0.48155 0.49132 0.49860 0.50368 0.52081 0.53282 0.54249 0.55388 0.57884 0.58507 0.59015 0.60252 0.61549 0.63297 0.65629 0.66851 0.68356 0.69693 0.73161 0.75056 0.75980 0.79078 0.81513 0.83489 0.85309 0.86565 0.88680 0.91283 0.92093 0.92185 0.93741 0.96249 0.97920 0.98176 0.98306 1.01633 1.02886 1.03339 1.05065 1.06675 1.07112 1.07986 1.11317 1.12038 1.14659 1.14760 1.15867 1.17055 1.17988 1.19270 1.22427 1.24068 1.25104 1.30195 1.33303 1.33840 1.37665 1.42395 1.48568 1.53734 5.11903 5.11952 5.19127 7.34045 22.33575 22.38968 22.47521 22.52597 22.54875 22.55740 22.58062 22.61289 22.63799 22.65801 22.67665 22.67855 22.68347 22.68836 22.78142 31.47058 191.56731 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 S N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.099076 0.249293 -0.388096 -0.364439 -0.372885 -0.389314 -0.366679 -0.565341 -0.376125 0.503844 -0.413328 -0.418005 -0.412957 -0.228787 -0.230213 -0.244150 -0.531598 0.196204 0.199966 0.191727 0.194040 0.196496 0.191227 0.211838 0.210635 0.192802 0.217582 0.205769 0.204237 0.221949 0.208569 0.232647 0.241476 0.231210 0.230235 0.222663 0.222038 0.226395 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 S N C C C C C C C C C C C C C C C 0.099076 0.249293 0.008073 0.021328 0.014838 0.033159 0.043706 -0.155335 0.054392 0.503844 0.060794 -0.186795 -0.182723 -0.006124 -0.008175 -0.017755 -0.531598 0.00000 4.59478327e-01 -1.70688413e+00 1.29212910e-01 2.07801097e+02 1.47193187e+00 2.03500371e+02 1.96945951e+01 -1.49295780e+01 1.31950749e+02 -18.0341 -2.8351 -0.0013 -0.0012 0.0013 1.0404 4.5260 12.6091 18.7212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0227 12.1207 17.7109 32.4040 36.4510 38.0231 76.1837 84.8730 87.4887 120.5371 135.4568 143.6814 185.1967 193.5990 276.6848 296.1418 336.0689 382.8431 393.4791 403.1766 403.9216 424.1325 494.6110 517.4642 584.6076 609.6433 617.2587 705.2816 721.4754 733.6442 758.8921 760.8572 808.6936 812.1602 852.5463 858.5828 891.2674 914.7600 948.2092 974.6959 988.2910 989.8735 992.8417 1005.5617 1017.2749 1026.6251 1051.8824 1056.1026 1070.0702 1078.5788 1095.6521 1107.1612 1111.9303 1145.5199 1171.2275 1185.8307 1204.6953 1208.7859 1214.5837 1239.8356 1249.6654 1269.2310 1279.2764 1282.7479 1293.1928 1296.1906 1302.2811 1326.8396 1327.8676 1337.4899 1348.1833 1355.2089 1363.6078 1382.3745 1439.4271 1455.2857 1460.7213 1462.3359 1466.9524 1467.8580 1473.9180 1482.4257 1483.3103 1488.8095 1593.6118 1613.0127 2213.2920 2950.2661 2952.7885 2959.9310 2962.7044 2964.9363 2967.5809 2976.1564 2981.5869 2987.4324 2995.7825 3010.0163 3013.3504 3020.4597 3033.6573 3046.0781 3054.3647 3113.5068 3114.1781 3129.9755 3141.7727 3160.4979 4.1684 12.6919 4.3472 4.5897 2.3907 4.5909 2.5488 2.9222 2.9969 2.7507 2.3913 2.2767 2.6105 3.9547 2.9479 3.7762 2.3270 5.3519 12.3391 2.8455 5.7014 3.3523 2.9791 3.2079 4.2619 3.8469 6.3587 1.7282 1.0673 1.1020 1.8544 1.2422 3.7186 1.3415 1.2608 1.6500 1.5804 1.4657 1.9243 1.3892 1.9478 5.5041 1.3345 2.4634 3.5201 2.2029 2.8656 1.5040 2.6874 2.1533 3.3550 1.4836 2.6832 1.9743 1.0522 1.1161 1.2859 1.4243 2.4183 1.2662 1.3420 1.2563 1.1954 1.0602 1.0911 1.1630 1.2409 1.2632 1.3413 1.2920 1.4648 1.6521 1.5343 7.9273 2.1675 1.0802 1.0723 1.0712 1.0910 1.0791 1.1136 1.5351 1.4195 1.1015 6.0608 6.1614 12.2246 1.0588 1.0588 1.0597 1.0577 1.0601 1.0596 1.0592 1.0626 1.0963 1.0984 1.1005 1.1012 1.1022 1.1045 1.1047 1.1040 1.0860 1.0875 1.0909 1.0959 1.1015 0.0004 0.0011 0.0008 0.0028 0.0019 0.0039 0.0087 0.0124 0.0135 0.0235 0.0259 0.0277 0.0528 0.0873 0.1330 0.1951 0.1548 0.4622 1.1256 0.2725 0.5481 0.3553 0.4294 0.5061 0.8582 0.8424 1.4274 0.5065 0.3273 0.3495 0.6292 0.4237 1.4328 0.5213 0.5399 0.7166 0.7397 0.7226 1.0194 0.7776 1.1209 3.1775 0.7750 1.4676 2.1462 1.3679 1.8681 0.9883 1.8130 1.4759 2.3730 1.0715 1.9546 1.5264 0.8504 0.9247 1.0995 1.2262 2.1020 1.1468 1.2348 1.1924 1.1527 1.0278 1.0751 1.1512 1.2400 1.3103 1.3935 1.3617 1.5687 1.7877 1.6809 8.9254 2.6460 1.3479 1.3481 1.3496 1.3833 1.3699 1.4253 1.9876 1.8401 1.4385 9.0687 9.4450 35.2828 5.4301 5.4389 5.4703 5.4701 5.4907 5.4977 5.5275 5.5654 5.7647 5.8080 5.8747 5.8913 5.9244 5.9887 6.0392 6.0683 6.2025 6.2140 6.2969 6.3733 6.4826 0.2402 0.4421 0.4206 0.4345 0.5619 0.5179 1.2901 0.5376 0.3709 1.0249 0.3920 0.0955 2.2991 1.7358 0.7953 0.9592 0.1068 0.8056 0.1493 0.1058 4.3755 0.2986 1.2119 16.2680 6.8971 13.5447 0.0647 53.5081 13.4447 0.1017 39.2828 10.6202 3.2776 3.3536 0.1035 0.7267 3.2457 2.0955 3.7422 0.0197 0.6937 0.0339 0.3891 0.3114 0.0539 7.8036 0.2558 3.9900 0.5952 0.1846 3.3418 7.7368 1.7338 0.5906 0.0821 0.2325 17.3283 9.9596 0.2721 0.8492 0.5464 0.6298 0.3828 0.1303 0.5101 0.1681 1.1167 0.3314 0.6491 34.6810 3.6099 0.0105 18.0590 0.0985 6.5144 2.5777 0.0288 0.1160 0.0875 29.6327 2.7525 8.5276 15.2502 25.5849 1.3853 12.1944 869.1139 3.6899 7.9099 6.8269 44.2886 16.1822 42.4225 99.3907 57.7686 4.2096 1.3074 2.2882 27.8775 4.8405 5.7248 69.2759 151.1229 10.7249 6.0839 12.6626 48.8015 24.3080 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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