Gaussian 09 GINC-KIMIK2072 CBGUSER 000271890 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2549999999998 0 1 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13062.inp" -scrdir="/scratch/" chk=000271890.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271890 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 8 9 14 20 15 21 20 30 31 20 32 33 21 34 35 21 36 37 10 12 11 13 16 22 17 23 18 24 19 25 16 18 17 19 26 27 28 29 1.7601 1.7618 1.4174 1.3119 1.42 1.3098 1.4297 1.0215 1.0155 1.4235 1.0125 1.0145 1.4329 1.0213 1.0156 1.4277 1.0141 1.0162 1.3965 1.3986 1.3968 1.3981 1.3952 1.0918 1.3961 1.0913 1.3936 1.092 1.3934 1.0912 1.4115 1.4114 1.4095 1.4115 1.0864 1.0884 1.0893 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 20 20 30 20 20 32 21 21 34 21 21 36 1 1 10 1 1 11 8 8 16 9 9 17 8 8 18 9 9 19 2 2 16 3 3 17 10 10 14 11 11 15 12 12 14 13 13 15 2 2 4 3 3 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 20 21 30 31 31 32 33 33 34 35 35 36 37 37 10 12 12 11 13 13 16 22 22 17 23 23 18 24 24 19 25 25 16 18 18 17 19 19 14 26 26 15 27 27 14 28 28 15 29 29 4 5 5 6 7 7 104.2985 125.3677 125.3546 113.3717 114.9762 110.5773 117.5154 116.1388 112.14 113.2187 114.5919 110.4052 116.6104 115.3623 111.2283 120.292 118.3546 121.2563 116.8177 121.9281 121.2048 119.608 120.5263 119.8657 119.5416 120.7853 119.673 119.6207 120.5272 119.8521 119.6523 120.5695 119.7782 122.1626 117.4383 120.24 122.4961 117.1741 120.1507 119.6249 119.996 120.3294 119.7499 120.0053 120.2134 119.6436 120.7964 119.5575 119.6925 120.7408 119.5658 118.2369 127.5591 114.1207 117.9031 128.2238 113.8729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 20 20 14 14 21 21 15 15 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 2 2 18 18 2 2 16 16 3 3 19 19 3 3 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 9 9 14 14 20 20 15 15 21 21 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 10 12 11 13 16 18 4 5 17 19 6 7 2 5 2 5 2 4 2 4 3 7 3 7 3 6 3 6 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 14 26 14 26 15 27 15 27 14 28 14 28 15 29 15 29 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 -67.2579 116.2796 145.2116 -37.3155 53.5923 -130.9855 -167.2185 16.3124 54.8058 -130.057 173.6275 -6.1878 -3.2208 173.7128 -131.8064 45.1273 -157.4677 25.9405 -20.6671 162.7411 6.4707 -173.6879 134.3182 -45.8405 154.0952 -25.7263 20.8073 -159.0142 -177.2886 2.7692 -0.9304 179.1274 176.8492 -3.1217 0.4224 -179.5486 176.5399 -3.5981 -0.9526 178.9094 -177.0593 2.9688 0.3039 -179.668 0.7674 178.2136 -179.29 -1.8438 0.8195 178.7847 -179.0441 -1.0789 0.2375 -179.1929 -179.7914 0.7782 0.4663 -179.1901 -179.5616 0.7821 175.178 -2.2595 -0.1189 -177.5565 -175.9013 3.5362 -0.3868 179.0507 174.9368 -3.0241 -0.0598 -178.0208 -175.8447 3.8158 -0.5876 179.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 222 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 37 37 37 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= 66918 LenC2= 10441 LenP2D= 32564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.58D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00460 0.00882 0.01051 0.01280 0.01304 0.01430 0.01596 0.01712 0.01827 0.01898 0.01906 0.01950 0.01972 0.01994 0.02014 0.02021 0.02062 0.02067 0.02071 0.02096 0.02122 0.02126 0.02137 0.02143 0.02148 0.02151 0.02170 0.02211 0.02272 0.03362 0.03556 0.03890 0.04092 0.15121 0.15490 0.15913 0.15951 0.15992 0.15999 0.16000 0.16000 0.16004 0.16004 0.16006 0.16022 0.16035 0.16088 0.16170 0.16279 0.21268 0.22008 0.22179 0.22868 0.23186 0.23811 0.23968 0.24234 0.24883 0.24998 0.25024 0.25091 0.25268 0.25667 0.26319 0.28400 0.29340 0.31573 0.34198 0.34596 0.34627 0.34675 0.34729 0.34882 0.34893 0.34998 0.35284 0.40564 0.40611 0.40887 0.41323 0.41443 0.41475 0.41740 0.42768 0.43101 0.43952 0.44115 0.44752 0.44913 0.44981 0.45044 0.45142 0.45163 0.45206 0.45348 0.45515 0.46063 0.46244 0.46420 0.46582 0.46743 0.51112 0.65433 0.66942 RFO step: Lambda=-1.33852558D-07. 1 2 3 0.00237661 0.00000290 0.00000000 0.00000192 0.00000107 0.00000107 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 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 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 3.48985 3.48668 2.67274 2.49039 2.66568 2.48949 2.63737 1.92403 1.92378 2.64219 1.92159 1.92323 2.63863 1.92323 1.92232 2.64562 1.92420 1.92601 2.67333 2.67495 2.67057 2.67864 2.66352 2.07018 2.66998 2.07036 2.66433 2.07025 2.65816 2.06981 2.70525 2.69140 2.70166 2.69774 2.07209 2.07351 2.06854 2.06893 1.78501 2.14956 2.15836 2.01339 2.10652 2.06758 2.11921 2.06469 2.06514 2.01704 2.10765 2.07337 2.09163 2.05795 2.05407 2.12735 2.06704 2.08651 2.06977 2.12750 2.08491 2.09814 2.09089 2.09415 2.10015 2.08896 2.09395 2.09865 2.09091 2.09362 2.09921 2.08818 2.09576 2.15746 2.06638 2.05691 2.15698 2.06764 2.05607 2.11185 2.08504 2.08496 2.11014 2.08229 2.08810 2.11373 2.10627 2.06318 2.11517 2.10670 2.06125 2.07558 2.20519 2.00198 2.06899 2.21661 1.99694 -0.80293 2.41167 2.33991 -0.84986 0.82957 -2.38865 -2.92590 0.24924 0.87061 -2.34855 3.13276 0.03214 0.04535 -3.12599 -2.63323 0.47862 -2.83453 0.33938 0.02460 -3.08466 0.00238 3.10805 2.70724 -0.47028 2.69302 -0.40906 -0.02139 -3.12346 -3.09562 0.04692 -0.02784 3.11471 3.07531 -0.06942 0.00498 -3.13976 3.07003 -0.08861 -0.02458 3.09996 -3.09305 0.05660 -0.00004 -3.13358 0.02287 3.10870 -3.11968 -0.03385 0.01862 3.08166 -3.10587 -0.04283 0.02336 -3.12344 -3.11509 0.02130 0.03115 -3.12337 -3.11853 0.01014 3.07027 -0.01556 0.00492 -3.08091 -3.09742 0.04926 -0.02799 3.11869 3.07614 0.01336 0.01163 -3.05115 -3.10504 0.04915 -0.03649 3.11770 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00010 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00009 -0.00003 0.00002 0.00007 -0.00005 -0.00013 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00008 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00003 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-0.00020 -0.00027 0.00004 -0.00051 -0.00008 -0.00063 0.00007 0.00007 0.00016 0.00017 3.48971 3.48658 2.67270 2.49045 2.66578 2.48943 2.63727 1.92403 1.92377 2.64228 1.92163 1.92327 2.63855 1.92323 1.92230 2.64566 1.92421 1.92605 2.67338 2.67498 2.67061 2.67869 2.66353 2.07019 2.66997 2.07038 2.66430 2.07027 2.65819 2.06983 2.70530 2.69143 2.70163 2.69771 2.07210 2.07349 2.06854 2.06893 1.78512 2.14990 2.15816 2.01350 2.10668 2.06771 2.11927 2.06471 2.06503 2.01720 2.10799 2.07352 2.09192 2.05783 2.05400 2.12731 2.06720 2.08639 2.06989 2.12746 2.08483 2.09822 2.09082 2.09414 2.10018 2.08895 2.09393 2.09871 2.09085 2.09362 2.09928 2.08813 2.09575 2.15775 2.06614 2.05684 2.15675 2.06784 2.05611 2.11185 2.08495 2.08505 2.11014 2.08240 2.08803 2.11377 2.10632 2.06308 2.11512 2.10668 2.06132 2.07549 2.20530 2.00195 2.06904 2.21633 1.99715 -0.80543 2.40917 2.33975 -0.85015 0.82914 -2.38949 -2.92506 0.24995 0.87205 -2.34699 3.13213 0.03209 0.04500 -3.12622 -2.63450 0.47746 -2.83457 0.33923 0.02443 -3.08496 0.00294 3.10809 2.70939 -0.46865 2.69372 -0.40779 -0.02093 -3.12244 -3.09574 0.04668 -0.02793 3.11448 3.07557 -0.06931 0.00523 -3.13965 3.07008 -0.08844 -0.02442 3.10025 -3.09300 0.05649 -0.00011 -3.13381 0.02266 3.10839 -3.11975 -0.03403 0.01854 3.08213 -3.10608 -0.04250 0.02326 -3.12347 -3.11504 0.02141 0.03106 -3.12346 -3.11847 0.01020 3.07021 -0.01552 0.00527 -3.08046 -3.09724 0.04936 -0.02819 3.11842 3.07618 0.01284 0.01156 -3.05178 -3.10497 0.04922 -0.03633 3.11786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.008415 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623096e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 8 9 14 20 15 21 20 30 31 20 32 33 21 34 35 21 36 37 10 12 11 13 16 22 17 23 18 24 19 25 16 18 17 19 26 27 28 29 1.8468 1.8451 1.4144 1.3179 1.4106 1.3174 1.3956 1.0182 1.018 1.3982 1.0169 1.0177 1.3963 1.0177 1.0172 1.4 1.0182 1.0192 1.4147 1.4155 1.4132 1.4175 1.4095 1.0955 1.4129 1.0956 1.4099 1.0955 1.4066 1.0953 1.4316 1.4242 1.4297 1.4276 1.0965 1.0973 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 14 15 20 20 30 20 20 32 21 21 34 21 21 36 1 1 10 1 1 11 8 8 16 9 9 17 8 8 18 9 9 19 2 2 16 3 3 17 10 10 14 11 11 15 12 12 14 13 13 15 2 2 4 3 3 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 20 21 30 31 31 32 33 33 34 35 35 36 37 37 10 12 12 11 13 13 16 22 22 17 23 23 18 24 24 19 25 25 16 18 18 17 19 19 14 26 26 15 27 27 14 28 28 15 29 29 4 5 5 6 7 7 102.2733 123.1607 123.6647 115.3588 120.6949 118.4637 121.422 118.2982 118.3236 115.568 120.7595 118.7955 119.8418 117.9118 117.6894 121.888 118.4326 119.5482 118.5893 121.897 119.4567 120.2148 119.7991 119.9861 120.3296 119.6888 119.9743 120.2439 119.8006 119.9553 120.2761 119.6439 120.0784 123.6134 118.395 117.8522 123.5861 118.467 117.8042 121.0001 119.4639 119.4596 120.9021 119.3064 119.6393 121.1077 120.6803 118.2113 121.1902 120.7049 118.1008 118.9218 126.3483 114.7049 118.5442 127.0024 114.4163 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 9 9 8 8 20 20 14 14 21 21 15 15 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 2 2 18 18 2 2 16 16 3 3 19 19 3 3 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 8 8 9 9 14 14 20 20 15 15 21 21 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 10 12 11 13 16 18 4 5 17 19 6 7 2 5 2 5 2 4 2 4 3 7 3 7 3 6 3 6 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 14 26 14 26 15 27 15 27 14 28 14 28 15 29 15 29 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 -46.0045 138.1788 134.0671 -48.6936 47.5308 -136.8595 -167.6417 14.2806 49.8822 -134.5622 179.4942 1.8412 2.5983 -179.1059 -150.8729 27.4229 -162.4069 19.4452 1.4097 -176.7382 0.1366 178.0783 155.1135 -26.9448 154.2985 -23.4373 -1.2254 -178.9612 -177.3662 2.6885 -1.5949 178.4599 176.2025 -3.9776 0.2852 -179.8949 175.9 -5.0773 -1.4082 177.6145 -177.2184 3.2429 -0.0024 -179.5411 1.3103 178.1151 -178.7445 -1.9397 1.0669 176.5662 -177.9531 -2.4537 1.3384 -178.9602 -178.4812 1.2202 1.7849 -178.9557 -178.6784 0.581 175.9137 -0.8912 0.2818 -176.5232 -177.4689 2.8225 -1.6037 178.6877 176.2497 0.7652 0.6666 -174.8179 -177.9058 2.8161 -2.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2549999999998 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.954078 0.000000 5.961963 9.692064 0.000000 8.203754 2.353688 11.265262 0.000000 6.934394 2.454442 9.050575 2.394572 0.000000 8.211063 11.935070 2.350668 13.397263 11.105907 0.000000 6.867360 11.568495 2.463348 13.351371 11.237286 2.397396 0.000000 1.760076 4.197535 6.660224 6.448307 5.278101 8.988728 8.023797 0.000000 1.761783 6.694017 4.201048 8.762117 7.073832 6.466098 5.277040 2.780901 0.000000 2.743643 3.737077 6.764102 5.762516 4.522771 9.110581 8.401915 1.396476 3.344321 0.000000 2.697298 7.928056 3.742246 9.944808 8.220776 5.857636 4.435354 3.993118 1.396808 4.370064 0.000000 2.718857 3.697593 7.552275 6.024629 5.114898 9.824563 8.874667 1.398608 3.803475 2.435790 5.114928 0.000000 2.768363 6.424152 3.697907 8.343851 6.437925 5.963419 5.187870 3.117230 1.398095 3.584932 2.435016 3.863305 0.000000 4.541721 1.417358 8.514610 3.694671 3.017612 10.801920 10.283764 2.782980 5.305942 2.426112 6.544417 2.424862 5.132715 0.000000 4.543831 8.615392 1.419953 10.354565 8.260214 3.702866 3.017560 5.319218 2.784305 5.528102 2.426660 6.243175 2.425347 7.362886 0.000000 4.038106 2.476144 7.728951 4.379558 3.316083 10.041545 9.550898 2.412881 4.623637 1.395210 5.702833 2.811612 4.596510 1.411527 6.592217 0.000000 4.006811 8.813711 2.480580 10.690439 8.763980 4.493975 3.196431 5.125051 2.413157 5.371077 1.396138 6.201783 2.809669 7.480119 1.409459 6.606932 0.000000 4.019908 2.417586 8.436196 4.723266 4.096983 10.702658 9.975578 2.413472 4.969573 2.812049 6.295891 1.393579 4.822862 1.411441 7.210023 2.447712 7.304284 0.000000 4.053910 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4.049920 1.413207 4.228355 0.000000 2.811313 3.740077 7.969025 6.045857 5.098428 10.276856 9.232868 1.415521 4.077991 2.445416 5.335230 0.000000 2.859613 6.688526 3.737391 8.479378 6.504969 6.006906 5.130613 3.279886 1.417475 3.497719 2.444705 4.296855 0.000000 4.703711 1.414354 8.665865 3.656919 2.934836 10.977377 10.387359 2.858843 5.458821 2.472732 6.607576 2.468021 5.397062 0.000000 4.703837 8.761789 1.410615 10.332280 8.237480 3.662872 2.942684 5.462004 2.860858 5.367650 2.472847 6.653608 2.469118 7.527510 0.000000 4.167144 2.508282 7.577206 4.345150 3.154655 9.874954 9.349708 2.448420 4.598553 1.409473 5.590172 2.822284 4.602354 1.431557 6.473371 0.000000 4.136550 8.856267 2.502995 10.583032 8.667957 4.424325 3.116520 5.201941 2.451530 5.187134 1.412894 6.490051 2.823946 7.549220 1.429657 6.447057 0.000000 4.134965 2.438168 8.822773 4.738334 4.100184 11.144041 10.312662 2.449890 5.219691 2.823349 6.472127 1.409902 5.249185 1.424227 7.585696 2.445989 7.542226 0.000000 4.165413 7.700850 2.438763 9.274683 7.137975 4.685412 4.144122 4.613758 2.449156 4.589397 2.821667 5.655987 1.406640 6.495526 1.427584 5.588348 2.446616 6.507953 0.000000 6.988038 1.317860 9.924227 1.395639 1.398187 12.126039 11.941392 5.152879 7.434839 4.442294 8.531945 4.793253 7.094190 2.403381 9.002119 3.071440 9.253685 3.565684 7.923906 0.000000 6.961684 11.084146 1.317383 12.517440 10.338421 1.396302 1.400004 7.859168 5.157604 7.745489 4.456703 9.034016 4.786644 9.891868 2.405324 8.809449 3.087545 9.973928 3.559244 11.222663 0.000000 2.999440 4.677314 5.864578 6.434823 4.955665 8.145301 7.453473 2.177550 2.913873 1.095494 3.590527 3.438171 3.270454 3.463150 4.700843 2.174890 4.432493 3.918666 4.153426 5.175329 7.011715 0.000000 2.918446 8.313322 4.674630 10.278394 8.714198 6.538103 4.915380 4.323059 2.175124 4.552587 1.095585 5.594367 3.437217 6.946101 3.463055 5.937994 2.177916 6.769561 3.916735 8.975190 5.197511 3.907435 0.000000 2.919287 4.612092 8.370473 6.906441 6.039292 10.626465 9.412834 2.178363 4.374847 3.438198 5.626108 1.095528 4.651963 3.457300 7.028973 3.917769 6.825250 2.174972 6.041241 5.701784 9.346438 4.343280 5.835347 0.000000 2.998601 5.998439 4.610867 7.789720 5.823710 6.840481 6.087168 2.953811 2.178237 3.293372 3.436238 3.684172 1.095295 4.756949 3.459276 4.193712 3.919234 4.524573 2.173163 6.400028 5.692159 3.395665 4.340563 4.030207 0.000000 5.027751 2.762870 7.719735 4.051349 2.866627 9.949758 9.630838 3.437776 5.218440 2.170095 6.050503 3.918103 5.166593 2.189902 6.742306 1.096503 6.759833 3.441927 5.954793 2.929067 8.977881 2.496548 6.401428 5.013628 4.862579 0.000000 4.981639 9.754900 2.761558 11.444111 9.564832 4.200938 2.803531 6.119480 3.439226 6.041206 2.172079 7.442366 3.919578 8.460941 2.190766 7.296202 1.097256 8.498071 3.444251 10.143629 2.968085 5.195606 2.497691 7.776806 5.014777 7.529926 0.000000 4.991776 2.629739 9.784173 4.747868 4.487553 12.090576 11.240054 3.445806 6.172367 3.917792 7.456078 2.181966 6.158905 2.168082 8.552842 3.433418 8.540399 1.094626 7.421562 3.770506 10.923634 5.012989 7.741062 2.515548 5.352145 4.340903 9.512657 0.000000 5.038679 7.873342 2.630540 9.266694 7.023082 4.640664 4.550711 5.247536 3.445731 5.156892 3.916331 6.145019 2.179453 6.779139 2.170030 5.958823 3.433174 6.850332 1.094829 7.949770 3.753905 4.816649 5.011209 6.544053 2.514649 6.265277 4.342645 7.701351 0.000000 8.557959 2.480487 11.910140 1.018153 3.261032 14.118820 13.894174 6.721281 9.233604 6.090104 10.297978 6.176921 9.029652 3.877344 10.960445 4.712277 11.109211 4.821181 9.921207 2.049782 13.204242 6.836284 10.619767 6.975065 8.343932 4.510095 11.959529 4.693012 9.988492 0.000000 9.087701 3.221335 11.590944 1.018022 2.579560 13.689921 13.734603 7.255108 9.458851 6.509383 10.534967 6.831798 9.008158 4.485938 10.798374 5.125723 11.159907 5.534893 9.707420 2.105875 12.905755 7.160474 11.011148 7.672216 8.285812 4.777127 12.031529 5.502350 9.591930 1.749571 0.000000 7.793405 3.313072 9.304627 2.567850 1.016863 11.323563 11.544722 6.101156 7.740753 5.153733 8.731737 6.077693 7.117399 3.901637 8.642483 3.950702 9.147217 5.109784 7.595724 2.114563 10.621207 5.579720 9.342070 7.032901 6.495515 3.443326 10.000467 5.494865 7.398145 3.570190 2.474841 0.000000 6.153107 2.666976 8.081561 3.278763 1.017730 10.221716 10.199302 4.493061 6.141002 3.697515 7.235262 4.492864 5.514809 2.660609 7.274193 2.666125 7.742641 3.707269 6.141498 2.083232 9.389312 4.246993 7.873107 5.431984 4.825158 2.557117 8.668606 4.251311 6.026675 4.105530 3.575428 1.746939 0.000000 8.589385 11.873934 2.476609 12.994247 10.733740 1.017732 3.261278 9.193138 6.745015 8.861571 6.191411 10.342202 6.117226 10.828543 3.887181 9.718559 4.827366 11.100182 4.737290 11.790363 2.052327 8.108427 6.985379 10.769057 6.870999 9.709073 4.713620 12.045687 4.520171 13.781493 13.246062 10.832732 9.844273 0.000000 9.035849 13.026041 3.228169 14.319950 12.107313 1.017246 2.574652 9.935648 7.240955 9.741773 6.433666 11.127608 6.876673 11.882264 4.479264 10.753208 5.034946 12.035860 5.600723 13.071626 2.106494 8.947401 7.046954 11.452803 7.752576 10.819520 4.621827 12.992764 5.624994 15.050294 14.648937 12.283229 11.191349 1.751551 0.000000 7.742562 12.608004 3.293800 14.226606 12.097184 2.550610 1.018243 8.985655 6.130650 9.126551 5.286149 10.099722 6.010117 11.328746 3.907326 10.324111 4.101756 11.205004 5.020249 12.887752 2.101322 8.449273 5.788966 10.218159 6.920246 10.625249 3.748050 12.104855 5.328691 14.853123 14.670383 12.470114 11.119415 3.548420 2.469012 0.000000 6.040210 11.116867 2.674343 12.848129 10.815687 3.277348 1.019203 7.347258 4.474060 7.543020 3.575408 8.488091 4.559373 9.797483 2.655738 8.801842 2.509514 9.633609 3.800696 11.494110 2.081989 6.884689 4.073188 8.611436 5.539897 9.166040 2.295090 10.547965 4.400528 13.413439 13.363486 11.269671 9.842058 4.105832 3.580284 1.743581 0.000000 0.5640890 0.0991039 0.0870946 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 66918 LenC2= 10382 LenP2D= 32369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1268.01589847473 -1268.07488042772 -0.058981952996 -1268.33903308802 -0.264152660302 -1268.28390734827 0.055125739750 -1268.42636649190 -0.142459143621 -1268.42955986368 -0.003193371784 -1268.42999007017 -0.000430206485 -1268.43010355484 -0.000113484674 -1268.43011246305 -0.000008908210 -1268.43023517081 -0.000122707764 -1268.43023815777 -0.000002986952 -1268.43023641061 0.000001747157 -1268.43023864773 -0.000002237120 -1268.43023871989 -0.000000072157 -1268.43023872135 -0.000000001468 -1268.43023872155 -0.000000000194 -1268.43023872152 0.000000000024 -1268.43023872157 -0.000000000046 -1268.43023872 18 1.263788474469e+03 -6.189700909678e+03 2.049559205350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12321002e-01 -1.34522700e+00 8.30976511e-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 16 7 7 7 7 7 7 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 -0.004407136 0.039610079 -0.027568388 -0.000398898 0.000288160 0.002960479 -0.001425164 -0.003762345 -0.004307099 -0.012385917 -0.002588393 -0.009077051 0.009198912 0.015040834 -0.002944061 0.006016329 0.015069526 -0.000382752 0.009225118 -0.013222618 0.005684021 0.004604562 -0.005301231 0.001278825 -0.003559095 -0.003314579 0.004635621 -0.000418829 0.000891567 0.010416015 -0.007529898 0.006332246 0.001248748 0.003455051 -0.002957489 -0.008382617 0.003518876 -0.009857926 -0.001136010 0.020512162 -0.011691070 0.003764906 -0.017256484 -0.013446425 0.007615459 -0.001608480 -0.000556309 0.003645795 -0.004871906 0.002932589 -0.000474114 0.004116348 -0.000740309 -0.002812551 0.002232175 -0.002896951 0.001482066 0.007197792 -0.004283461 0.003225982 -0.007677823 -0.003508332 0.003633098 -0.002252048 0.001527758 0.000173329 0.001702183 0.002804711 -0.000208171 -0.002253919 0.000617693 -0.001265599 0.002723860 -0.000078553 -0.001226784 0.002969188 0.000320426 0.006071130 -0.004228124 0.001531469 0.002250094 0.003136791 -0.001351137 -0.000567890 -0.001467925 -0.002990939 0.001145186 -0.003013198 0.007255381 -0.000388782 0.000521592 -0.010047329 0.007329684 0.006843448 -0.004482156 0.006462194 -0.007030404 -0.000078243 -0.008244503 0.007453195 -0.002622150 -0.002821290 -0.011817884 0.002345602 -0.003233787 -0.009026896 -0.005148918 0.000891174 0.007202445 0.008358821 0.001127645 0.039610079 0.007598542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1268.44973457745 -1268.45135321266 -0.001618635206 -1268.45134665597 0.000006556686 -1268.45135972937 -0.000013073394 -1268.45136247557 -0.000002746203 -1268.45145443472 -0.000091959149 -1268.45145674545 -0.000002310727 -1268.45145618685 0.000000558599 -1268.45145684189 -0.000000655040 -1268.45145685482 -0.000000012935 -1268.45145685549 -0.000000000671 -1268.45145685552 -0.000000000025 -1268.45145685550 0.000000000020 -1268.45145686 13 1.263076574211e+03 -6.160197429572e+03 2.035466998186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072333 -14.017173 -14.015060 -14.012928 -14.010837 -13.966639 -13.963034 -10.010694 -10.008089 -9.931419 -9.927146 -9.919749 -9.917307 -9.899799 -9.897483 -9.895536 -9.895509 -9.894631 -9.891979 -9.891112 -9.887113 -7.673620 -5.697049 -5.691784 -5.682704 -0.901028 -0.898298 -0.808647 -0.805329 -0.801784 -0.799098 -0.765801 -0.752488 -0.698468 -0.666908 -0.662998 -0.658618 -0.618267 -0.572043 -0.557374 -0.543895 -0.538672 -0.530687 -0.518806 -0.498779 -0.497717 -0.489885 -0.487750 -0.451304 -0.443703 -0.431705 -0.427877 -0.412921 -0.402044 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-0.04133 0.20389 1.17442 0.81409 0.76338 0.38834 0.83864 0.80352 0.92480 0.00490 0.18839 -0.12132 1.17441 0.81410 0.76359 0.38567 0.87477 0.90587 0.78646 -0.03866 -0.05717 0.14191 1.17436 0.81407 0.74801 0.53100 0.89112 0.80061 0.92730 0.02934 0.25748 0.20980 1.17436 0.81409 0.74627 0.54284 0.89730 0.90328 0.82207 0.20515 0.04193 0.24905 1.17439 0.81406 0.75168 0.54524 0.91780 0.78550 0.90882 0.13120 0.23039 0.10640 1.17439 0.81404 0.75221 0.54573 0.87455 0.93697 0.79994 0.07423 0.20386 0.19605 1.17447 0.81452 0.78058 0.20890 0.82916 0.85538 0.82967 0.05235 0.14232 0.12457 1.17447 0.81454 0.78011 0.21124 0.89190 0.80688 0.81549 0.05547 0.12876 0.13440 0.51393 0.22968 0.51453 0.23672 0.51468 0.23919 0.51427 0.22912 0.51497 0.23143 0.51486 0.22788 0.51344 0.23901 0.51352 0.24051 0.48825 0.18043 0.49510 0.20686 0.49364 0.19770 0.48801 0.16378 0.48831 0.18062 0.49500 0.20321 0.49390 0.19737 0.48774 0.16200 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 S N N N N N N 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 0.222361 -0.139649 -0.146879 -0.625165 -0.639751 -0.631115 -0.641924 -0.232824 -0.236786 -0.162194 -0.266553 -0.255275 -0.162457 0.220848 0.249053 -0.383073 -0.396341 -0.365476 -0.371970 0.188086 0.186744 0.256389 0.248754 0.246129 0.256610 0.253606 0.257255 0.247550 0.245965 0.331326 0.298040 0.308657 0.348206 0.331076 0.301783 0.308734 0.350261 0.00000 -1.22896596e+00 -1.68875019e+00 1.21499924e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1237 -4.2924 3.0882 6.1416 -62.5980 -124.5463 -124.9487 -15.6198 12.6938 -8.3960 41.4330 -20.5153 -20.9177 -15.6198 12.6938 -8.3960 -281.2757 15.6102 103.7961 10.8700 -140.8359 129.7665 13.4253 -11.1562 69.3314 -23.7076 -7573.8133 -1330.3541 -1254.7811 -330.4090 317.8417 -274.2720 337.7345 -202.7270 365.8062 -2059.6040 -2001.1959 -375.5419 -306.5137 9.6782 -88.1259 0 -1268.4514569 7.132E-9 2.045E-5 30.8044234,-15.2526494,-15.551774,-11.6129028,9.4374986,-6.2422222 C01 [X(C14H16N6S1)] -1.228966 -1.6887502 1.2149992 @ 0.000002597 -0.000029223 0.000001823 -0.000017309 0.000016024 -0.000063451 -0.000049344 0.000021100 0.000030436 -0.000021956 0.000020258 0.000014760 0.000026681 -0.000036740 -0.000000806 0.000013790 0.000006258 -0.000018710 0.000009701 -0.000014680 0.000010437 -0.000046469 0.000033758 -0.000011935 0.000022076 0.000043077 -0.000028230 0.000012365 -0.000004104 0.000009894 -0.000025273 -0.000031853 0.000016382 0.000047799 -0.000015535 0.000017767 -0.000008938 -0.000015609 0.000010637 0.000044510 -0.000019044 0.000043624 0.000040640 -0.000018488 -0.000052545 -0.000016140 0.000007947 -0.000020926 0.000001951 0.000017962 0.000038282 -0.000025337 0.000015078 -0.000017278 -0.000018482 0.000002023 -0.000003902 0.000028234 -0.000014139 -0.000001863 0.000002032 0.000011187 0.000055833 -0.000002333 0.000003371 -0.000003004 -0.000001597 0.000004873 -0.000006727 -0.000003500 0.000001201 -0.000008025 0.000002078 -0.000000673 -0.000008222 -0.000007325 0.000022150 0.000004998 -0.000006783 -0.000013228 -0.000015443 0.000004867 -0.000002249 0.000005588 0.000003545 -0.000002523 -0.000000871 0.000008395 0.000006338 -0.000014970 -0.000002508 -0.000001301 0.000007089 -0.000001513 -0.000000558 0.000018195 -0.000016019 0.000003581 0.000002653 0.000005137 -0.000000939 0.000012748 -0.000008291 -0.000017720 -0.000006439 -0.000007960 0.000012547 -0.000004798 0.000010677 -0.000010128 -0.000013002 284.2549999999998 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271890 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2549999999998 0 1 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9056.inp" -scrdir="/scratch/" chk=000271890-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 000271890 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000044 0.087927 0.028439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.715115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.2023791552 250 580 250 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 284.2549999999998 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.113706 0.000000 6.113466 9.823518 0.000000 8.316095 2.337424 11.210865 0.000000 6.961150 2.424024 9.025463 2.352416 0.000000 8.313695 12.102027 2.333042 13.376210 11.143555 0.000000 6.892265 11.662426 2.432188 13.274762 11.167971 2.350699 0.000000 1.846751 4.271074 6.793934 6.474269 5.221228 9.111995 8.075940 0.000000 1.845071 6.839533 4.269480 8.805762 7.063130 6.490444 5.226953 2.874619 0.000000 2.858666 3.785780 6.581185 5.744686 4.386091 8.902030 8.156916 1.414666 3.256178 0.000000 2.810150 7.970675 3.783076 9.870651 8.133084 5.813598 4.359762 4.049921 1.413208 4.228355 0.000000 2.811313 3.740076 7.969025 6.045857 5.098428 10.276856 9.232868 1.415520 4.077990 2.445415 5.335230 0.000000 2.859613 6.688526 3.737392 8.479378 6.504968 6.006907 5.130614 3.279886 1.417475 3.497718 2.444705 4.296855 0.000000 4.703711 1.414354 8.665866 3.656919 2.934835 10.977378 10.387359 2.858843 5.458820 2.472732 6.607576 2.468021 5.397062 0.000000 4.703837 8.761788 1.410616 10.332280 8.237480 3.662872 2.942685 5.462004 2.860859 5.367650 2.472847 6.653607 2.469118 7.527510 0.000000 4.167144 2.508281 7.577207 4.345150 3.154654 9.874955 9.349708 2.448421 4.598553 1.409474 5.590174 2.822284 4.602354 1.431557 6.473371 0.000000 4.136550 8.856266 2.502995 10.583032 8.667957 4.424325 3.116521 5.201941 2.451530 5.187134 1.412894 6.490050 2.823946 7.549220 1.429657 6.447057 0.000000 4.134965 2.438168 8.822774 4.738334 4.100185 11.144042 10.312663 2.449891 5.219690 2.823349 6.472128 1.409902 5.249185 1.424227 7.585696 2.445989 7.542226 0.000000 4.165413 7.700850 2.438764 9.274683 7.137975 4.685412 4.144123 4.613758 2.449157 4.589397 2.821667 5.655987 1.406640 6.495526 1.427583 5.588348 2.446616 6.507954 0.000000 6.988037 1.317860 9.924227 1.395639 1.398187 12.126039 11.941393 5.152880 7.434839 4.442294 8.531946 4.793253 7.094190 2.403380 9.002118 3.071440 9.253684 3.565685 7.923907 0.000000 6.961684 11.084146 1.317383 12.517440 10.338421 1.396302 1.400005 7.859169 5.157605 7.745489 4.456704 9.034016 4.786645 9.891868 2.405324 8.809450 3.087546 9.973929 3.559244 11.222663 0.000000 2.999439 4.677314 5.864578 6.434823 4.955666 8.145301 7.453473 2.177550 2.913873 1.095495 3.590527 3.438170 3.270453 3.463150 4.700843 2.174890 4.432493 3.918666 4.153425 5.175329 7.011715 0.000000 2.918446 8.313321 4.674630 10.278394 8.714197 6.538103 4.915380 4.323059 2.175123 4.552587 1.095584 5.594367 3.437216 6.946101 3.463054 5.937994 2.177915 6.769561 3.916734 8.975190 5.197511 3.907435 0.000000 2.919287 4.612092 8.370473 6.906441 6.039292 10.626466 9.412835 2.178363 4.374847 3.438197 5.626109 1.095528 4.651963 3.457300 7.028973 3.917769 6.825250 2.174972 6.041241 5.701784 9.346438 4.343280 5.835348 0.000000 2.998601 5.998439 4.610867 7.789720 5.823710 6.840481 6.087168 2.953811 2.178237 3.293372 3.436238 3.684172 1.095295 4.756949 3.459276 4.193713 3.919234 4.524574 2.173164 6.400028 5.692159 3.395665 4.340562 4.030207 0.000000 5.027750 2.762870 7.719735 4.051350 2.866628 9.949757 9.630838 3.437776 5.218440 2.170095 6.050503 3.918103 5.166593 2.189902 6.742305 1.096503 6.759832 3.441927 5.954793 2.929068 8.977881 2.496548 6.401427 5.013628 4.862579 0.000000 4.981639 9.754900 2.761558 11.444111 9.564832 4.200938 2.803532 6.119480 3.439226 6.041206 2.172079 7.442366 3.919578 8.460942 2.190767 7.296203 1.097257 8.498072 3.444251 10.143629 2.968086 5.195605 2.497691 7.776806 5.014778 7.529926 0.000000 4.991776 2.629739 9.784173 4.747868 4.487553 12.090576 11.240055 3.445806 6.172366 3.917792 7.456079 2.181966 6.158905 2.168083 8.552842 3.433418 8.540399 1.094626 7.421562 3.770506 10.923635 5.012989 7.741062 2.515548 5.352145 4.340903 9.512657 0.000000 5.038679 7.873342 2.630541 9.266693 7.023081 4.640664 4.550712 5.247536 3.445732 5.156893 3.916332 6.145019 2.179454 6.779139 2.170030 5.958823 3.433175 6.850333 1.094829 7.949770 3.753906 4.816649 5.011209 6.544053 2.514649 6.265277 4.342645 7.701351 0.000000 8.557958 2.480488 11.910141 1.018154 3.261032 14.118820 13.894175 6.721282 9.233604 6.090104 10.297979 6.176921 9.029652 3.877344 10.960445 4.712277 11.109211 4.821181 9.921208 2.049782 13.204242 6.836284 10.619767 6.975065 8.343933 4.510096 11.959530 4.693012 9.988492 0.000000 9.087700 3.221335 11.590944 1.018021 2.579560 13.689920 13.734603 7.255107 9.458851 6.509382 10.534967 6.831797 9.008158 4.485938 10.798374 5.125722 11.159907 5.534892 9.707420 2.105874 12.905755 7.160474 11.011147 7.672216 8.285812 4.777127 12.031528 5.502350 9.591930 1.749572 0.000000 7.793405 3.313072 9.304628 2.567850 1.016864 11.323563 11.544722 6.101157 7.740753 5.153733 8.731738 6.077693 7.117399 3.901637 8.642482 3.950701 9.147217 5.109785 7.595724 2.114563 10.621207 5.579720 9.342070 7.032902 6.495515 3.443327 10.000468 5.494865 7.398145 3.570191 2.474840 0.000000 6.153107 2.666976 8.081561 3.278763 1.017730 10.221715 10.199303 4.493062 6.141002 3.697515 7.235262 4.492864 5.514809 2.660608 7.274192 2.666125 7.742640 3.707270 6.141498 2.083232 9.389312 4.246993 7.873106 5.431984 4.825158 2.557117 8.668607 4.251312 6.026674 4.105531 3.575428 1.746939 0.000000 8.589385 11.873934 2.476609 12.994247 10.733741 1.017731 3.261279 9.193138 6.745016 8.861572 6.191412 10.342201 6.117227 10.828543 3.887182 9.718559 4.827366 11.100183 4.737290 11.790363 2.052327 8.108427 6.985379 10.769057 6.870999 9.709073 4.713620 12.045687 4.520171 13.781494 13.246062 10.832732 9.844273 0.000000 9.035850 13.026042 3.228169 14.319950 12.107314 1.017246 2.574653 9.935648 7.240956 9.741773 6.433666 11.127607 6.876674 11.882264 4.479265 10.753209 5.034946 12.035861 5.600723 13.071627 2.106494 8.947401 7.046954 11.452804 7.752576 10.819520 4.621827 12.992765 5.624994 15.050295 14.648937 12.283229 11.191349 1.751551 0.000000 7.742562 12.608004 3.293800 14.226606 12.097183 2.550610 1.018242 8.985655 6.130651 9.126551 5.286148 10.099721 6.010117 11.328745 3.907326 10.324111 4.101755 11.205004 5.020248 12.887752 2.101321 8.449272 5.788966 10.218159 6.920245 10.625248 3.748050 12.104855 5.328691 14.853123 14.670382 12.470114 11.119415 3.548421 2.469012 0.000000 6.040210 11.116867 2.674343 12.848129 10.815687 3.277348 1.019203 7.347259 4.474060 7.543021 3.575408 8.488091 4.559374 9.797483 2.655739 8.801843 2.509515 9.633609 3.800696 11.494111 2.081989 6.884689 4.073188 8.611436 5.539898 9.166040 2.295091 10.547966 4.400529 13.413440 13.363486 11.269672 9.842058 4.105832 3.580284 1.743581 0.000000 C14H16N6S 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 0 284.2549999999998 AuxInfo=1/0/N:16,18,17,19,10,12,11,13,14,15,8,9,20,21,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:37SN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s8;s9;s2;s3;s10s14;s11s15;s12s14;s13s15;s2s4s5;s3s6s7;s10;s11;s12;s13;s16;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5640890 0.0991039 0.0870946 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= 66918 LenC2= 10382 LenP2D= 32369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1268.04447524364 -1268.08948919449 -0.045013950855 -1268.34886330423 -0.259374109738 -1267.21371369609 1.135149608143 -1268.30600191489 -1.092288218804 -1268.45067198297 -0.144670068085 -1268.45137896412 -0.000706981143 -1268.45147606743 -0.000097103315 -1268.45150151587 -0.000025448440 -1268.45132710808 0.000174407791 -1268.45132603510 0.000001072986 -1268.45132790357 -0.000001868476 -1268.45132809358 -0.000000190010 -1268.45132813229 -0.000000038711 -1268.45132813368 -0.000000001385 -1268.45132813410 -0.000000000427 -1268.45132813410 0.000000000005 -1268.45132813411 -0.000000000009 -1268.45132813 18 1.263077293861e+03 -6.160199107054e+03 2.035468105904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128622. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 8.11D+02 1.44D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.35D+02 1.50D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.28D-01 8.02D-02. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 7.39D-04 2.00D-03. 88 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.31D-07 3.29D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.97D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.63D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 548 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.332 -0.228 224.269 16.306 1.574 126.922 614.261 0.306 459.431 51.921 4.998 240.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2786.800S 2018-03-15T08:58:40.000+01:00 -88.07231 -14.01716 -14.01505 -14.01293 -14.01083 -13.96663 -13.96303 -10.01068 -10.00808 -9.93141 -9.92713 -9.91974 -9.91729 -9.89979 -9.89748 -9.89552 -9.89549 -9.89462 -9.89196 -9.89110 -9.88710 -7.67360 -5.69703 -5.69177 -5.68269 -0.90102 -0.89829 -0.80864 -0.80532 -0.80178 -0.79909 -0.76579 -0.75248 -0.69846 -0.66691 -0.66299 -0.65861 -0.61826 -0.57204 -0.55737 -0.54389 -0.53866 -0.53068 -0.51880 -0.49877 -0.49771 -0.48988 -0.48774 -0.45129 -0.44370 -0.43170 -0.42787 -0.41291 -0.40204 -0.39836 -0.38567 -0.37844 -0.36519 -0.36214 -0.36087 -0.35808 -0.34507 -0.32443 -0.32223 -0.30576 -0.29715 -0.29369 -0.27723 -0.25822 -0.24671 -0.22953 -0.22692 -0.21902 -0.21317 -0.20396 -0.19722 -0.19005 -0.17132 -0.15248 -0.03580 -0.03362 -0.02860 -0.02290 0.01749 0.02058 0.04259 0.04655 0.04791 0.05151 0.08561 0.08750 0.10144 0.10345 0.11140 0.11621 0.12199 0.12657 0.13233 0.13536 0.15422 0.15957 0.16009 0.16458 0.17377 0.17684 0.18004 0.18581 0.18737 0.20042 0.21886 0.22231 0.22749 0.23039 0.25435 0.25971 0.26985 0.27856 0.28728 0.29477 0.29729 0.30432 0.31538 0.31707 0.33077 0.33675 0.33932 0.34558 0.34964 0.35104 0.35857 0.36669 0.37074 0.37571 0.38094 0.38399 0.39061 0.39373 0.39813 0.40091 0.40291 0.41209 0.41637 0.42101 0.42625 0.43252 0.43324 0.44269 0.44492 0.45154 0.45518 0.45825 0.46206 0.47021 0.47241 0.48244 0.48819 0.50254 0.51391 0.52784 0.52981 0.53409 0.53694 0.54235 0.55037 0.56327 0.58255 0.60007 0.60729 0.61496 0.62853 0.63304 0.63614 0.64631 0.64793 0.66176 0.66761 0.68671 0.69687 0.70195 0.73226 0.74310 0.76308 0.77197 0.77287 0.78880 0.79908 0.80520 0.84235 0.86741 0.87344 0.87739 0.89915 0.90239 0.91635 0.92281 0.94079 0.94364 0.94607 0.96294 0.97717 0.98413 0.98924 0.99578 1.02784 1.03688 1.04847 1.06419 1.06557 1.07107 1.08221 1.09697 1.18492 1.19658 1.22625 1.23403 1.27822 1.28416 1.33812 1.36455 1.40203 1.41403 1.45921 1.48145 1.49711 1.51520 5.16301 5.17706 5.28411 7.50968 22.30453 22.32514 22.41564 22.42133 22.55092 22.55640 22.58604 22.59154 22.64301 22.64840 22.70289 22.71855 22.78690 22.79212 31.42639 31.42673 31.48312 31.48506 31.57727 31.58379 191.77289 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 S N N N N N N 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 0.222405 -0.139743 -0.146946 -0.625179 -0.639800 -0.631143 -0.641943 -0.232726 -0.236775 -0.162260 -0.266685 -0.255351 -0.162448 0.221022 0.248999 -0.383143 -0.396326 -0.365574 -0.371906 0.188252 0.186970 0.256392 0.248773 0.246142 0.256605 0.253634 0.257215 0.247566 0.245953 0.331321 0.298032 0.308648 0.348199 0.331078 0.301784 0.308722 0.350234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N N N N C C C C C C C C C C C C C C 0.222405 -0.139743 -0.146946 0.004174 0.017047 0.001718 0.017013 -0.232726 -0.236775 0.094132 -0.017912 -0.009209 0.094157 0.221022 0.248999 -0.129509 -0.139111 -0.118008 -0.125952 0.188252 0.186970 0.00000 1.22339525e+00 2.07351132e+00 -2.07431044e-01 3.92332100e+02 -2.28493493e-01 2.24269317e+02 1.63058387e+01 1.57352882e+00 1.26922066e+02 -14.7419 -10.8182 -5.4515 -4.4163 -0.0012 -0.0008 0.0017 13.3140 21.0940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7296 12.4452 20.9125 50.8276 56.2891 69.3309 74.6698 96.7073 107.1617 159.2909 173.8704 221.3497 238.3659 285.8385 289.6590 305.0284 315.5561 320.1886 381.0617 396.5199 399.2973 407.0734 411.8340 422.1601 431.8857 448.1432 454.4467 483.5488 501.5716 508.5617 521.5886 538.6422 548.0063 551.2589 555.4001 624.7717 626.0250 637.6177 656.7581 675.2646 680.8955 716.7077 721.0160 779.9567 781.9778 827.8702 831.2017 836.8986 838.8978 942.7326 943.0415 945.4023 948.2324 961.8671 964.2677 991.4177 995.0633 1026.6515 1033.0911 1061.6782 1075.4340 1086.7328 1089.9467 1100.7709 1102.9013 1176.6544 1178.6690 1284.1782 1286.0500 1290.2503 1296.0124 1328.9452 1339.8159 1402.7365 1405.5389 1429.6894 1432.8536 1471.5956 1475.3373 1545.6999 1552.6524 1594.5183 1595.8361 1602.6446 1603.3355 1610.9758 1613.4720 1662.5299 1669.9000 3118.1597 3124.3607 3136.0510 3137.7770 3146.1010 3149.0322 3161.9153 3162.8600 3520.8434 3535.1952 3543.6166 3544.9537 3662.6585 3683.7416 3686.0282 3695.4542 4.4406 4.4543 5.3860 5.0159 4.6465 4.4249 4.2382 5.1041 5.2351 5.8747 5.6869 5.8503 5.7281 1.2682 3.0674 1.5942 4.5254 4.0513 3.5737 2.1019 2.2362 2.7752 2.4705 1.7946 1.8871 2.6286 2.6722 1.5575 1.9261 1.5769 2.5189 2.9327 2.4657 1.1773 1.3206 6.5810 6.7254 4.7827 5.7515 7.0261 7.3838 3.7802 3.9934 5.1908 5.1036 1.2648 1.2594 1.6384 1.6899 2.8803 1.5434 4.2497 1.3167 1.3585 1.3584 3.9708 3.5778 1.4082 1.4058 3.0377 3.1158 1.7866 1.7827 1.3855 1.3581 1.1176 1.1184 1.2796 1.3526 2.8295 3.1811 4.5797 4.6679 4.1335 4.1825 3.8937 3.9454 2.4975 2.5481 7.1382 7.3094 3.3005 2.9676 1.6278 1.5218 1.3664 1.4018 3.0357 3.3885 1.0877 1.0873 1.0883 1.0878 1.0956 1.0960 1.0969 1.0965 1.0450 1.0449 1.0450 1.0450 1.1032 1.1040 1.1032 1.1036 0.0004 0.0004 0.0014 0.0076 0.0087 0.0125 0.0139 0.0281 0.0354 0.0878 0.1013 0.1689 0.1918 0.0610 0.1516 0.0874 0.2655 0.2447 0.3057 0.1947 0.2101 0.2709 0.2469 0.1884 0.2074 0.3110 0.3252 0.2146 0.2855 0.2403 0.4037 0.5013 0.4363 0.2108 0.2400 1.5135 1.5529 1.1456 1.4617 1.8876 2.0169 1.1441 1.2231 1.8605 1.8387 0.5107 0.5127 0.6761 0.7007 1.5082 0.8087 2.2379 0.6976 0.7405 0.7441 2.2995 2.0872 0.8745 0.8840 2.0173 2.1232 1.2431 1.2478 0.9891 0.9733 0.9116 0.9154 1.2433 1.3181 2.7752 3.1481 4.7655 4.9370 4.7921 4.8682 4.6892 4.7724 3.1866 3.2678 10.0482 10.3820 4.9441 4.4528 2.4634 2.3049 2.0893 2.1501 4.9437 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