Gaussian 09 GINC-KIMIK2019 CBGUSER 000253860 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.2189999999998 0 1 AuxInfo=1/0/N:18,17,19,13,9,8,12,10,11,15,14,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s4s7s10;s1s8;s9;s1s5s7;s2s6s10;s3s4s6;s4;s13;s6;s8;s8;s9;s9;s12;s12;s13;s13;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18703.inp" -scrdir="/scratch/" chk=000253860.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253860 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 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 13 17 17 17 18 18 18 19 19 19 12 14 15 16 11 16 17 10 14 28 15 16 19 11 14 9 12 20 21 13 22 23 11 15 24 25 18 26 27 29 30 31 32 33 34 35 36 37 1.8249 1.737 1.2138 1.216 1.3903 1.4332 1.4827 1.4085 1.384 1.0069 1.4412 1.426 1.4897 1.3937 1.3739 1.5374 1.5217 1.1102 1.1102 1.5351 1.1075 1.1075 1.4231 1.4432 1.1084 1.1084 1.5266 1.1079 1.1079 1.1074 1.1045 1.1045 1.0961 1.0961 1.0962 1.1067 1.1038 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 11 11 16 10 10 14 15 15 16 11 9 9 9 12 12 20 8 8 8 13 13 22 5 5 11 4 4 7 1 1 1 8 8 24 9 9 9 18 18 26 1 1 5 2 2 6 3 3 4 4 4 4 29 29 30 13 13 13 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 17 14 28 28 16 19 19 14 12 20 21 20 21 21 13 22 23 22 23 23 11 15 15 7 10 10 8 24 25 24 25 25 18 26 27 26 27 27 5 7 7 6 10 10 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.7128 119.7891 120.4181 119.7928 106.2134 124.3346 129.452 126.3862 118.2351 115.3787 104.4437 110.3873 109.3518 109.3549 110.8354 110.829 105.9756 111.2705 110.0489 110.0499 109.7722 109.7726 105.7811 105.9972 129.8346 124.1682 128.9445 120.6149 110.4405 105.8598 109.9652 109.9633 112.3862 112.3892 106.3113 111.5515 109.9587 109.9594 109.6794 109.6784 105.8542 121.9325 125.1624 112.9051 120.3275 127.983 111.6895 120.3371 122.3108 117.3521 110.0795 110.2337 110.2364 108.8914 108.8899 108.4686 111.719 111.7204 111.1434 107.378 107.3194 107.318 109.8943 110.3939 110.394 108.9023 108.9026 108.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 14 12 12 16 16 17 17 11 11 17 17 11 11 11 16 16 16 14 14 28 28 10 10 28 28 16 16 19 19 15 15 19 19 15 15 15 16 16 16 14 14 11 11 12 12 12 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 15 15 5 5 11 11 9 9 9 26 26 26 27 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 11 11 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 18 18 18 18 18 8 24 25 5 7 7 10 7 10 3 6 3 6 29 30 31 29 30 31 11 15 11 15 1 7 1 7 2 10 2 10 3 4 3 4 35 36 37 35 36 37 4 10 1 5 13 22 23 13 22 23 13 22 23 1 24 25 1 24 25 1 24 25 18 26 27 18 26 27 18 26 27 4 7 4 7 2 6 2 6 32 33 34 32 33 34 32 33 34 -179.9694 -58.3387 58.3972 179.9854 -0.0162 -179.9991 0.0036 -0.0141 179.9886 179.996 -0.0035 0.0109 -179.9886 179.9358 59.7942 -59.9227 -0.0792 -120.2208 120.0623 0.0018 -179.9987 179.998 -0.0026 179.9977 -0.0009 0.0018 -179.9968 -179.9977 -0.0039 0.0022 179.9961 -179.9956 0.0039 0.0045 -179.996 0.017 -120.1215 120.156 -179.983 59.8784 -59.844 -179.9958 0.0017 -179.999 -0.0005 -179.9778 58.1185 -58.0729 57.834 -64.0697 179.7389 -57.7957 -179.6993 64.1093 -179.9395 60.0003 -59.8799 -58.6285 -178.6887 61.4311 58.7497 -61.3104 178.8094 179.9709 -58.116 58.0585 -57.9649 63.9482 -179.8773 57.9051 179.8182 -64.0072 179.9955 -0.0022 -0.0039 179.9983 -0.0023 -179.9956 179.997 0.0038 -60.2178 60.0968 179.9391 177.708 -61.9774 57.8649 61.8567 -177.8286 -57.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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= 11935 NPrTT= 59792 LenC2= 9550 LenP2D= 29719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00271 0.00302 0.00414 0.00479 0.00506 0.00597 0.00994 0.01156 0.01204 0.01249 0.01301 0.01363 0.01477 0.01630 0.01690 0.01725 0.01760 0.01775 0.01919 0.03459 0.03519 0.03706 0.04732 0.04780 0.04831 0.04927 0.05062 0.05507 0.05562 0.07330 0.07372 0.07560 0.07603 0.08062 0.08313 0.08342 0.10726 0.11995 0.12197 0.12207 0.13598 0.15015 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16021 0.16086 0.17319 0.21898 0.21910 0.22121 0.22311 0.24289 0.24888 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25020 0.26471 0.27959 0.28890 0.29249 0.29832 0.30878 0.32557 0.32575 0.32605 0.32767 0.32808 0.32820 0.32845 0.32869 0.32888 0.32992 0.33120 0.33189 0.33197 0.33270 0.33348 0.33862 0.34114 0.34114 0.34235 0.34733 0.36486 0.37904 0.39059 0.40307 0.41517 0.41574 0.45514 0.46302 0.46652 0.47751 0.49268 0.88455 0.97685 RFO step: Lambda=-1.16282767D-05. 1 2 3 0.00114093 0.00000239 0.00000000 0.00000223 0.00000204 0.00000204 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.59514 3.39574 2.40117 2.39018 2.61727 2.68282 2.78667 2.65393 2.62040 1.92729 2.73173 2.68879 2.79890 2.62896 2.57475 2.92610 2.90412 2.09380 2.09379 2.92278 2.09677 2.09677 2.64676 2.71055 2.08122 2.08124 2.91797 2.09549 2.09549 2.07806 2.08430 2.08433 2.09082 2.09083 2.08878 2.07859 2.08296 2.08296 1.72430 2.08664 2.10938 2.08717 1.86847 2.18181 2.23291 2.21759 2.05184 2.01375 1.81748 1.93710 1.90836 1.90838 1.92021 1.92000 1.86846 1.96739 1.91117 1.91114 1.90620 1.90618 1.85857 1.83127 2.28289 2.16902 2.20919 2.12248 1.95151 1.90621 1.86471 1.86484 1.96248 1.96252 1.89802 1.96597 1.90617 1.90612 1.91268 1.91266 1.85704 2.13558 2.19156 1.95605 2.13743 2.21207 1.93368 2.12834 2.11790 2.03695 1.87589 1.92220 1.92230 1.92316 1.92304 1.89738 1.93710 1.93708 1.94399 1.87940 1.88183 1.88181 1.87195 1.92205 1.92203 1.92970 1.92974 1.88871 -3.13993 -1.01302 1.01620 -3.14148 0.00020 3.14157 -0.00003 -0.00009 3.14149 3.14155 0.00001 0.00002 -3.14152 3.14062 1.04525 -1.04729 -0.00104 -2.09641 2.09424 -0.00005 3.14156 3.14152 -0.00006 -3.14145 0.00006 0.00016 -3.14151 -3.14156 -0.00004 0.00002 3.14155 -3.14151 0.00003 0.00009 -3.14156 0.00016 -2.10065 2.10099 -3.14144 1.04094 -1.04061 -3.14159 0.00001 3.14147 -0.00004 -3.14094 1.01652 -1.01526 1.02079 -1.10494 -3.13672 -1.01972 3.13774 1.10595 -3.14150 1.07489 -1.07451 -1.02700 -3.09379 1.03999 1.02729 -1.03950 3.09428 3.14152 -1.01219 1.01210 -1.01313 1.11635 3.14063 1.01304 -3.14067 -1.11638 -3.14156 0.00003 0.00002 -3.14158 -0.00008 3.14159 3.14153 0.00002 -1.04481 1.04448 3.14141 3.11258 -1.08132 1.01561 1.08091 -3.11298 -1.01605 0.00109 -0.00072 -0.00104 -0.00062 0.00015 -0.00011 0.00012 -0.00053 0.00006 -0.00012 -0.00081 0.00022 -0.00013 -0.00019 -0.00014 0.00015 -0.00065 -0.00003 -0.00003 -0.00008 -0.00004 -0.00004 0.00046 0.00038 0.00003 0.00003 -0.00006 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00012 -0.00012 -0.00010 -0.00004 0.00000 0.00000 -0.00021 0.00014 -0.00025 0.00011 -0.00025 0.00009 0.00016 -0.00004 0.00009 -0.00005 -0.00033 -0.00009 0.00001 0.00000 0.00005 0.00006 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00010 0.00008 -0.00017 0.00023 -0.00027 0.00004 -0.00030 -0.00001 -0.00001 0.00018 0.00018 -0.00006 -0.00008 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00033 -0.00012 0.00045 0.00010 -0.00037 0.00027 -0.00021 0.00014 0.00007 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 0.00004 0.00005 0.00002 -0.00003 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 0.00006 0.00006 0.00007 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00010 -0.00010 -0.00001 0.00009 -0.00011 0.00001 0.00011 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00223 0.00098 0.00047 0.00049 0.00023 -0.00065 0.00017 0.00006 0.00016 -0.00028 -0.00067 -0.00037 0.00021 0.00031 -0.00017 0.00007 -0.00022 -0.00007 -0.00006 0.00010 -0.00009 -0.00009 0.00013 -0.00010 -0.00018 -0.00018 0.00001 -0.00007 -0.00007 0.00010 -0.00001 -0.00001 -0.00019 -0.00019 -0.00018 -0.00001 0.00002 0.00002 -0.00003 -0.00016 0.00008 0.00007 0.00031 0.00004 -0.00035 -0.00064 0.00049 0.00015 0.00024 -0.00037 0.00003 0.00002 0.00010 0.00009 0.00016 0.00011 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00016 0.00067 -0.00050 0.00017 -0.00006 -0.00010 0.00027 -0.00134 -0.00132 0.00067 0.00067 0.00086 -0.00011 0.00005 0.00004 -0.00003 -0.00003 0.00010 -0.00002 0.00030 -0.00028 -0.00026 -0.00048 0.00075 -0.00003 -0.00059 0.00062 0.00000 -0.00018 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0.00048 0.00056 -0.00017 0.00009 0.00015 0.00015 -0.00013 -0.00013 -0.00016 0.00030 0.00074 -0.00104 0.00074 -0.00096 0.00022 -0.00149 -0.00240 -0.00243 0.00212 0.00213 0.00157 -0.00036 0.00016 0.00016 0.00009 0.00011 -0.00015 -0.00143 -0.00025 0.00167 0.00040 -0.00206 0.00166 -0.00074 0.00016 0.00058 -0.00007 -0.00035 -0.00036 0.00013 0.00015 0.00048 0.00021 0.00023 0.00012 -0.00005 -0.00027 -0.00027 -0.00072 -0.00067 -0.00067 0.00077 0.00076 0.00051 -0.00002 0.00026 -0.00028 -0.00019 -0.00018 0.00007 0.00007 0.00005 0.00005 0.00017 -0.00012 0.00019 -0.00010 0.00011 0.00019 0.00004 0.00009 0.00017 0.00002 0.00006 -0.00002 0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00014 0.00001 -0.00013 0.00002 -0.00020 0.00008 -0.00021 0.00007 -0.00003 -0.00014 0.00007 -0.00002 -0.00013 0.00008 0.00000 0.00000 0.00002 0.00004 -0.00020 -0.00021 -0.00019 -0.00033 -0.00033 -0.00032 0.00001 0.00000 0.00002 -0.00028 0.00237 -0.00298 -0.00051 0.00215 -0.00320 -0.00008 0.00257 -0.00278 0.00003 0.00002 0.00003 0.00020 0.00019 0.00020 -0.00013 -0.00014 -0.00014 -0.00003 -0.00004 0.00003 0.00003 0.00017 0.00002 0.00009 -0.00007 0.00005 0.00027 0.00017 0.00002 0.00024 0.00014 0.00008 0.00031 0.00020 3.60244 3.39446 2.40075 2.39017 2.61782 2.68189 2.78713 2.65262 2.62064 1.92690 2.72889 2.68898 2.79859 2.62875 2.57419 2.92682 2.90168 2.09362 2.09362 2.92265 2.09659 2.09659 2.64806 2.71151 2.08114 2.08114 2.91787 2.09535 2.09535 2.07798 2.08438 2.08441 2.09036 2.09036 2.08840 2.07840 2.08297 2.08296 1.72299 2.08722 2.10831 2.08765 1.86749 2.18229 2.23340 2.21677 2.05264 2.01377 1.81625 1.93648 1.90825 1.90826 1.92069 1.92056 1.86829 1.96748 1.91133 1.91129 1.90607 1.90605 1.85842 1.83157 2.28363 2.16798 2.20993 2.12152 1.95173 1.90472 1.86231 1.86241 1.96460 1.96466 1.89959 1.96560 1.90633 1.90629 1.91277 1.91277 1.85689 2.13415 2.19131 1.95773 2.13783 2.21001 1.93535 2.12759 2.11806 2.03753 1.87582 1.92186 1.92194 1.92330 1.92319 1.89786 1.93731 1.93731 1.94411 1.87934 1.88156 1.88155 1.87123 1.92138 1.92136 1.93047 1.93050 1.88921 -3.13995 -1.01276 1.01592 3.14151 0.00002 -3.14155 0.00003 -0.00004 3.14154 -3.14147 -0.00011 0.00021 3.14157 3.14073 1.04544 -1.04725 -0.00095 -2.09624 2.09426 0.00000 3.14154 3.14157 -0.00009 -3.14150 0.00000 0.00013 -3.14156 3.14148 -0.00004 -0.00010 3.14156 3.14148 0.00012 -0.00012 -3.14148 0.00012 -2.10079 2.10106 -3.14147 1.04081 -1.04053 -3.14159 0.00001 3.14149 -0.00001 -3.14114 1.01632 -1.01546 1.02046 -1.10527 -3.13704 -1.01972 3.13774 1.10597 3.14140 1.07727 -1.07749 -1.02750 -3.09164 1.03679 1.02721 -1.03693 3.09150 3.14156 -1.01216 1.01213 -1.01293 1.11654 3.14083 1.01291 -3.14081 -1.11652 3.14159 -0.00001 0.00005 -3.14155 0.00010 -3.14157 -3.14156 -0.00005 -1.04477 1.04475 3.14157 3.11260 -1.08107 1.01575 1.08099 -3.11268 -1.01585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001089 0.000184 0.004010 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201554e-05 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 13 17 17 17 18 18 18 19 19 19 12 14 15 16 11 16 17 10 14 28 15 16 19 11 14 9 12 20 21 13 22 23 11 15 24 25 18 26 27 29 30 31 32 33 34 35 36 37 1.9025 1.7969 1.2706 1.2648 1.385 1.4197 1.4746 1.4044 1.3867 1.0199 1.4456 1.4228 1.4811 1.3912 1.3625 1.5484 1.5368 1.108 1.108 1.5467 1.1096 1.1096 1.4006 1.4344 1.1013 1.1013 1.5441 1.1089 1.1089 1.0997 1.103 1.103 1.1064 1.1064 1.1053 1.0999 1.1023 1.1023 -DE/DX = 0.0011|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 11 11 16 10 10 14 15 15 16 11 9 9 9 12 12 20 8 8 8 13 13 22 5 5 11 4 4 7 1 1 1 8 8 24 9 9 9 18 18 26 1 1 5 2 2 6 3 3 4 4 4 4 29 29 30 13 13 13 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 17 14 28 28 16 19 19 14 12 20 21 20 21 21 13 22 23 22 23 23 11 15 15 7 10 10 8 24 25 24 25 25 18 26 27 26 27 27 5 7 7 6 10 10 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 98.7949 119.5556 120.8583 119.5861 107.0553 125.0086 127.9362 127.0588 117.5619 115.3793 104.1336 110.9876 109.341 109.3424 110.02 110.0079 107.0548 112.7232 109.5021 109.5003 109.2172 109.2159 106.4885 104.924 130.8 124.276 126.5775 121.6089 111.8135 109.2178 106.8401 106.8476 112.4416 112.4443 108.7486 112.6415 109.2155 109.2128 109.5883 109.5876 106.4003 122.3595 125.5669 112.0736 122.4659 126.7422 110.792 121.9446 121.3467 116.7087 107.4808 110.1342 110.1395 110.1892 110.1822 108.7117 110.9879 110.9866 111.3824 107.6814 107.8208 107.82 107.2548 110.1251 110.1243 110.5638 110.5658 108.215 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 14 14 14 12 12 16 16 17 17 11 11 17 17 11 11 11 16 16 16 14 14 28 28 10 10 28 28 16 16 19 19 15 15 19 19 15 15 15 16 16 16 14 14 11 11 12 12 12 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 15 15 5 5 11 11 9 9 9 26 26 26 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 12 12 12 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 11 11 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 18 18 18 18 8 24 25 5 7 7 10 7 10 3 6 3 6 29 30 31 29 30 31 11 15 11 15 1 7 1 7 2 10 2 10 3 4 3 4 35 36 37 35 36 37 4 10 1 5 13 22 23 13 22 23 13 22 23 1 24 25 1 24 25 1 24 25 18 26 27 18 26 27 18 26 27 4 7 4 7 2 6 2 6 32 33 34 32 33 34 32 33 -179.9048 -58.0416 58.2242 180.0063 0.0114 -180.0015 -0.0018 -0.0054 179.9943 -180.0027 0.0005 0.0011 180.0043 179.9443 59.8886 -60.0052 -0.0595 -120.1153 119.9909 -0.003 179.9978 179.9959 -0.0032 -179.992 0.0036 0.0092 -179.9953 180.0017 -0.0024 0.0014 179.9973 180.0049 0.0018 0.0052 -179.9979 0.0089 -120.3582 120.378 -179.9914 59.6415 -59.6223 -179.9998 0.0004 179.9929 -0.0025 -179.9625 58.2424 -58.1703 58.4868 -63.3083 -179.7211 -58.4259 179.779 63.3662 180.0053 61.5868 -61.5651 -58.8425 -177.2611 59.587 58.8595 -59.559 177.2891 179.996 -57.994 57.9889 -58.0479 63.962 179.945 58.0432 -179.9469 -63.964 180.0019 0.0017 0.0011 -179.9992 -0.0044 -180.0001 -180.0034 0.0009 -59.8635 59.8442 179.9894 178.3375 -61.9549 58.1904 61.9316 -178.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 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5.295865 8.304673 3.113894 2.550411 3.160230 2.607450 0.000000 2.459038 7.191341 7.322232 5.022469 4.259969 6.836802 2.800788 2.206142 2.834469 4.886126 4.139720 1.101345 4.276049 2.919808 6.295653 6.374137 4.932125 5.296071 8.307380 2.550817 3.113816 2.607950 3.159070 1.790426 0.000000 5.468465 11.264627 11.734045 9.436977 8.167262 11.232975 7.147697 2.801767 2.179625 9.115921 8.529666 4.224028 1.108887 6.911892 10.539175 10.810006 9.175718 2.182213 12.706010 2.576048 3.130003 2.532791 3.093914 4.806642 4.464152 0.000000 5.468135 11.262765 11.731102 9.434380 8.165893 11.230502 7.145784 2.801683 2.179589 9.114008 8.527467 4.223560 1.108886 6.910560 10.537104 10.807297 9.172929 2.182203 12.703417 3.130658 2.575453 3.093903 2.532741 4.463039 4.806516 1.775844 0.000000 3.059797 3.043045 6.230119 4.495423 1.019880 4.292014 3.263677 5.863555 7.218569 2.157759 3.211533 4.719495 8.439985 2.168376 2.937441 4.968461 5.695120 9.772961 5.431033 5.951427 5.950576 7.395708 7.394629 4.919589 4.920659 8.499594 8.498576 0.000000 6.844726 6.099118 2.303269 2.087594 5.588717 3.928624 4.041601 7.937828 8.175014 4.519302 3.366724 6.490291 9.707378 5.315691 4.860960 2.512780 1.099663 10.228561 4.840772 8.520095 8.517213 7.800500 7.796442 5.992735 5.996362 10.191501 10.188336 6.558907 0.000000 5.583483 6.146879 3.581637 2.123873 4.854973 4.409668 2.957240 6.449363 6.668533 4.122909 2.797903 5.046488 8.191982 4.268623 4.895821 3.226269 1.102964 8.749936 5.621900 7.162761 6.933822 6.445356 6.189594 4.383906 4.738822 8.766555 8.580426 5.857704 1.806370 0.000000 5.585313 6.146893 3.580414 2.123950 4.855984 4.409199 2.958901 6.452130 6.671232 4.123486 2.798767 5.048551 8.195287 4.270131 4.895845 3.225593 1.102978 8.753068 5.621107 6.939178 7.163365 6.195527 6.444184 4.737473 4.388874 8.586618 8.767450 5.858630 1.806305 1.792663 0.000000 6.981403 12.383974 11.865455 9.740826 9.386211 11.867607 7.820827 4.278902 2.838046 10.047200 9.148609 5.269187 2.198249 8.020546 11.461182 11.155212 9.098233 1.106414 13.332806 4.810241 4.466819 3.161076 2.610599 5.218031 5.516123 3.108403 2.547361 9.940731 9.969489 8.431804 8.622460 0.000000 6.981506 12.385451 11.868055 9.743046 9.387201 11.869680 7.822315 4.278824 2.837877 10.048700 9.150391 5.269354 2.198237 8.021482 11.462847 11.157544 9.100720 1.106420 13.335008 4.466935 4.809868 2.610471 3.160751 5.516302 5.218411 2.547507 3.108393 9.941427 9.972392 8.621936 8.437049 1.786597 0.000000 7.584098 13.276437 13.148044 10.946741 10.197063 12.973317 8.857434 4.773078 3.535530 11.007375 10.230175 6.057309 2.202417 8.865073 12.440511 12.362099 10.413868 1.105337 14.452689 4.932920 4.932503 3.814238 3.814276 6.284925 6.285244 2.528728 2.528875 10.635742 11.332968 9.846627 9.850040 1.787308 1.787305 0.000000 7.812493 2.272593 3.805931 4.508956 5.039359 2.090468 6.022682 10.319200 11.329549 3.901111 4.698154 8.856988 12.785123 6.139412 2.487015 3.361507 5.832330 13.850972 1.099943 10.586305 10.584188 11.243154 11.240501 8.686945 8.689371 13.001925 12.999554 5.213100 5.834513 6.454667 6.453990 13.818909 13.820889 14.862911 0.000000 8.286697 3.581515 2.695358 4.069207 5.689592 2.128876 6.074299 10.532404 11.359969 4.370728 4.702790 9.019455 12.866961 6.525282 3.232822 2.735108 5.121547 13.791271 1.102257 10.958887 10.810250 11.255624 11.110534 8.654371 8.839959 13.219072 13.095822 6.109141 4.867674 5.662651 5.937714 13.627615 13.746520 14.843724 1.810130 0.000000 8.286867 3.581725 2.695021 4.069115 5.689717 2.128863 6.074337 10.532917 11.360383 4.370819 4.702804 9.019524 12.867824 6.525386 3.232932 2.734953 5.121363 13.792037 1.102254 10.813418 10.957150 11.113856 11.252698 8.837026 8.657060 13.099618 13.217401 6.109287 4.867798 5.938290 5.661362 13.744778 13.630570 14.844724 1.810149 1.785915 0.000000 0.7947494 0.1195156 0.1043742 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= 216 216 216 217 217 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 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= 11935 NPrTT= 59792 LenC2= 9568 LenP2D= 29712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.42D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1233.99392728119 -1233.65061755212 0.343309729071 -1234.32195316005 -0.671335607933 -1234.39554631106 -0.073593151004 -1234.46135907927 -0.065812768215 -1234.47350486552 -0.012145786243 -1234.47493033581 -0.001425470289 -1234.47504782063 -0.000117484824 -1234.47507991988 -0.000032099254 -1234.47491361761 0.000166302274 -1234.47491096640 0.000002651207 -1234.47491429311 -0.000003326702 -1234.47491425102 0.000000042085 -1234.47491433037 -0.000000079344 -1234.47491433505 -0.000000004688 -1234.47491433550 -0.000000000447 -1234.47491433555 -0.000000000052 -1234.47491433555 0.000000000001 -1234.47491434 18 1.230001010322e+03 -5.930324037740e+03 1.948642506374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98151722e+00 7.00506035e-02 -1.38206557e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006714554 -0.029501694 -0.000077085 -0.028795784 -0.076440458 -0.000174180 -0.044365183 0.051145143 0.000161135 0.006099623 -0.001821465 -0.000010284 -0.006835501 0.022685934 0.000067293 0.000295701 0.008161662 0.000024007 -0.001754528 -0.003220889 -0.000008369 0.006923111 0.000614334 -0.000015329 0.000636957 -0.002363291 -0.000013692 -0.001533390 0.013595767 0.000038654 -0.006711872 -0.022725708 -0.000054393 0.002697781 0.021147216 0.000049686 0.000879555 -0.000954713 -0.000005103 -0.018193432 0.016258501 0.000052261 0.028788139 0.061688518 0.000127610 0.039567157 -0.042688989 -0.000135237 -0.001145066 0.002130277 -0.000006460 0.006541911 0.000297076 -0.000003778 -0.001016907 -0.001441061 0.000000100 -0.001225698 0.001599292 -0.000091323 -0.001224064 0.001602706 0.000113495 0.000181407 -0.000287593 0.001775142 0.000178766 -0.000272807 -0.001777824 0.000476007 -0.004221352 0.001241456 0.000476270 -0.004215370 -0.001260088 -0.000975751 0.000005809 0.000987402 -0.000975015 0.000016417 -0.000980925 0.001277364 -0.011508218 -0.000030059 0.000603213 -0.007309949 -0.000011847 -0.000069381 -0.001318057 0.000352669 -0.000063792 -0.001305714 -0.000350635 -0.001621389 0.003292472 -0.005536502 -0.001618262 0.003251800 0.005559947 0.006312733 -0.001419727 -0.000011044 0.006693557 0.003249194 0.000001319 0.001389166 0.001135926 0.000628544 0.001392042 0.001139012 -0.000626563 0.076440458 0.014464772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.48958447440 -1234.48963457113 -0.000050096733 -1234.48960731762 0.000027253509 -1234.48967464303 -0.000067325404 -1234.48967813617 -0.000003493145 -1234.48964051640 0.000037619768 -1234.48964023193 0.000000284475 -1234.48964071873 -0.000000486797 -1234.48964090711 -0.000000188380 -1234.48964094702 -0.000000039912 -1234.48964094854 -0.000000001525 -1234.48964094860 -0.000000000057 -1234.48964094864 -0.000000000037 -1234.48964094867 -0.000000000026 -1234.48964095 14 1.229507019629e+03 -5.914438116681e+03 1.940913291930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.117305 -18.745957 -18.744373 -14.079939 -14.069165 -14.058920 -14.017389 -10.041302 -10.020020 -10.012019 -9.990471 -9.958322 -9.942817 -9.934686 -9.921977 -9.914371 -9.905176 -9.900962 -9.888792 -7.718707 -5.742248 -5.736525 -5.727929 -0.986998 -0.967649 -0.951117 -0.895851 -0.858361 -0.828915 -0.767628 -0.737934 -0.714206 -0.682815 -0.663439 -0.650081 -0.616383 -0.602884 -0.583417 -0.576809 -0.547193 -0.530322 -0.522782 -0.500011 -0.473035 -0.453088 -0.443221 -0.435212 -0.415424 -0.413464 -0.406586 -0.405235 -0.402322 -0.384501 -0.380477 -0.371533 -0.366637 -0.355171 -0.354907 -0.348235 -0.344327 -0.343323 -0.338706 -0.314654 -0.310865 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74105 1.22733 0.97810 1.00705 1.08689 0.83595 1.78786 1.79643 1.81103 0.21210 0.21108 0.20904 0.57002 0.67591 0.85939 0.27770 0.54454 0.92022 1.13253 0.85917 0.97282 0.86575 1.24676 1.07467 1.05148 0.39722 0.27424 0.39405 1.13251 0.85919 0.97192 0.86005 1.20541 1.10878 1.06808 0.36254 0.29692 0.40409 1.15913 0.83109 0.82156 0.70584 0.96060 0.97314 1.16931 0.04697 0.08120 0.41580 1.15913 0.83110 0.82911 0.73915 0.96187 1.01184 1.14831 0.06839 0.18496 0.43770 1.15926 0.83100 0.82727 0.71858 0.96896 0.95125 1.14371 0.13032 0.04837 0.44094 1.15975 0.83030 0.88020 0.76903 0.98293 1.01641 0.92699 0.06584 0.08646 0.32206 1.17428 0.81423 0.72132 0.63111 0.83957 0.89077 0.93195 0.02995 0.14113 0.17270 1.17432 0.81425 0.72544 0.61408 0.86021 0.86852 0.92046 0.05514 0.11934 0.18906 1.17413 0.81409 0.74611 0.31624 0.88500 0.84790 0.92509 -0.05557 0.00041 0.24049 1.17425 0.81404 0.76552 0.30125 0.87122 0.88702 0.84714 -0.02212 0.04566 0.20966 1.17439 0.81412 0.72546 0.78343 0.84979 0.80322 0.96990 0.08184 0.12080 0.32684 1.17431 0.81429 0.72462 0.60918 0.85051 0.87939 0.91989 0.06838 0.11746 0.19412 1.17438 0.81419 0.77083 0.47992 0.85622 0.85719 0.84026 -0.02185 0.16211 0.23412 1.17447 0.81398 0.78368 0.21953 0.89972 0.83443 0.77534 0.13041 0.06362 0.17037 1.17443 0.81439 0.78612 0.15883 0.84434 0.85728 0.80242 0.10045 0.08269 0.16590 1.17423 0.81436 0.73555 0.70846 0.94495 0.78656 0.96413 0.16156 0.11272 0.21258 1.17426 0.81436 0.72480 0.68607 0.90235 0.88014 0.91781 0.19957 0.16282 0.22802 1.17424 0.81434 0.73563 0.70176 0.73245 0.99530 0.96451 0.06661 0.19321 0.22057 0.51162 0.27649 0.51162 0.27649 0.51278 0.29490 0.51278 0.29493 0.50867 0.20642 0.50869 0.20648 0.51379 0.28908 0.51379 0.28907 0.48151 0.17648 0.50289 0.22317 0.50943 0.24610 0.50943 0.24610 0.51061 0.27857 0.51061 0.27858 0.51093 0.26938 0.50394 0.22767 0.50853 0.24163 0.50853 0.24162 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.248304 -0.268690 -0.269505 -0.164629 -0.371576 -0.219661 -0.039970 -0.346998 -0.340842 0.106120 0.106358 -0.649780 -0.352132 -0.167358 0.134448 0.213144 -0.615098 -0.690216 -0.598626 0.211892 0.211891 0.192327 0.192296 0.284917 0.284836 0.197130 0.197134 0.342011 0.273938 0.244474 0.244469 0.210814 0.210807 0.219694 0.268386 0.249840 0.249850 0.00000 2.15123906e+00 6.37854319e-02 -8.84254600e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4679 0.1621 -0.0022 5.4703 -122.0296 -127.0791 -120.4838 1.4777 -0.0008 -0.0196 1.1678 -3.8816 2.7137 1.4777 -0.0008 -0.0196 -2.9913 28.4052 0.5588 17.7180 3.5243 0.0861 -37.6955 15.6949 0.1204 0.1467 -11036.7886 -1686.7763 -168.5690 42.7304 4.0357 33.2477 -1.8477 4.2595 -1.8405 -2546.4004 -1911.4402 -311.9943 -1.6327 1.5742 9.1156 0 -1234.4896409 3.062E-9 3.648E-4 0.8682622,-2.8858528,2.0175906,1.0986521,-0.0005769,-0.0145863 C01 [X(C12H18N4O2S1)] 2.1512391 0.0637854 -0.0008843 @ -0.001198719 -0.000784097 0.000000920 0.000663221 0.000822283 0.000005596 0.000475591 -0.000432049 -0.000006102 -0.000633013 -0.000035195 -0.000002616 -0.000274572 -0.000297331 -0.000003436 0.000119571 -0.001036241 -0.000004681 0.000181048 -0.000015806 0.000000341 -0.000844505 -0.000265232 -0.000001490 0.000109050 0.000176050 -0.000000122 0.000713423 -0.000924524 0.000003040 0.000761410 0.000408483 0.000001218 0.001506635 0.001265213 0.000004823 -0.000023697 0.000011886 -0.000000765 0.000144139 0.000301757 0.000001154 -0.001391801 0.000199028 -0.000006347 -0.000305376 0.000553662 0.000012059 0.000149665 0.000081495 0.000000479 -0.000115552 0.000031088 0.000004063 -0.000065544 0.000023234 -0.000000275 0.000041355 0.000007094 -0.000048628 0.000046922 0.000002869 0.000048478 0.000016468 0.000002484 -0.000044138 0.000017083 0.000002925 0.000041372 -0.000151178 -0.000080436 -0.000042270 -0.000153806 -0.000087293 0.000041982 0.000006579 0.000003107 -0.000039169 0.000007791 0.000000523 0.000039183 -0.000022670 0.000118153 -0.000000528 0.000031941 -0.000010918 -0.000000634 -0.000019217 -0.000009821 -0.000050726 -0.000018572 -0.000012008 0.000049208 0.000060381 -0.000047738 0.000100386 0.000062159 -0.000047567 -0.000102784 -0.000086376 0.000063474 -0.000000535 0.000073278 0.000017654 0.000000378 0.000058587 -0.000002972 -0.000024598 0.000058301 -0.000003233 0.000025162 264.2189999999998 AuxInfo=1/0/N:18,17,19,13,9,8,12,10,11,15,14,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s4s7s10;s1s8;s9;s1s5s7;s2s6s10;s3s4s6;s4;s13;s6;s8;s8;s9;s9;s12;s12;s13;s13;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253860 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:18,17,19,13,9,8,12,10,11,15,14,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s4s7s10;s1s8;s9;s1s5s7;s2s6s10;s3s4s6;s4;s13;s6;s8;s8;s9;s9;s12;s12;s13;s13;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19181.inp" -scrdir="/scratch/" chk=000253860-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 000253860 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 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001512 0.000365 0.007870 0.002499 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.654601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.5282081126 234 540 234 75 75 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 0 264.2189999999998 AuxInfo=1/0/N:18,17,19,13,9,8,12,10,11,15,14,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s4s7s10;s1s8;s9;s1s5s7;s2s6s10;s3s4s6;s4;s13;s6;s8;s8;s9;s9;s12;s12;s13;s13;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893277 0.000000 7.517167 4.726705 0.000000 5.231946 4.204218 2.348503 0.000000 2.796275 3.112469 5.451171 3.553199 0.000000 6.310460 2.382477 2.344503 2.419875 3.746895 0.000000 2.816662 4.729398 4.820727 2.479924 2.280178 4.124428 0.000000 2.811732 8.577711 9.250946 6.910785 5.471133 8.579549 4.515498 0.000000 4.230470 9.758433 9.791524 7.520797 6.703130 9.459659 5.336381 1.548425 0.000000 3.975183 2.419197 4.084202 2.431736 1.404397 2.370470 2.311964 6.418651 7.472508 0.000000 3.930483 3.692301 3.588038 1.385001 2.224226 2.743169 1.391187 5.896353 6.718418 1.400606 0.000000 1.902465 7.220461 7.721132 5.377830 4.161741 7.068370 2.981942 1.536793 2.542427 4.969631 4.367152 0.000000 5.384742 11.124779 11.337362 9.060383 8.029435 10.955540 6.832555 2.576823 1.546671 8.901290 8.221382 3.931663 0.000000 1.796948 4.411400 5.754708 3.524253 1.386656 4.532002 1.362497 4.196688 5.350096 2.244432 2.171980 2.809591 6.719819 0.000000 5.330298 1.270646 3.701894 2.934320 2.581133 1.445569 3.682703 7.845597 8.905276 1.434362 2.506376 6.403728 10.335376 3.656308 0.000000 6.341436 3.712677 1.264828 1.419687 4.188385 1.422846 3.745104 8.247326 8.921315 2.819686 2.423538 6.710536 10.456248 4.557971 2.567720 0.000000 5.760723 5.678860 2.824732 1.474643 4.694631 3.780044 2.974111 6.863164 7.169483 3.783317 2.487558 5.401197 8.710974 4.282245 4.408902 2.501472 0.000000 6.750313 12.326332 12.057197 9.871906 9.275060 11.934727 7.832270 3.955380 2.572020 10.021145 9.193648 5.114344 1.544124 7.920664 11.450261 11.289490 9.314050 0.000000 7.717710 2.823273 2.727872 3.749708 5.050167 1.481116 5.605542 10.050684 10.940616 3.743458 4.223206 8.544540 12.436315 5.961770 2.502945 2.454525 4.955932 13.411457 0.000000 2.973078 8.759087 9.730838 7.395889 5.672957 8.930265 4.978989 1.107990 2.182124 6.713367 6.318308 2.180652 2.807732 4.499082 8.112302 8.689810 7.441523 4.245492 10.381649 0.000000 2.973052 8.757409 9.728192 7.393466 5.671689 8.927996 4.977098 1.107985 2.182138 6.711558 6.316198 2.180493 2.807271 4.497794 8.110393 8.687325 7.438985 4.245154 10.379312 1.781957 0.000000 4.536113 9.783514 9.506536 7.295863 6.804717 9.325564 5.261499 2.185379 1.109565 7.455759 6.602601 2.769522 2.180150 5.441277 8.869844 8.701051 6.835631 2.798207 10.796399 2.535635 3.098181 0.000000 4.535807 9.781461 9.502987 7.292592 6.803167 9.322675 5.258997 2.185354 1.109562 7.453513 6.599854 2.768912 2.180131 5.439681 8.867476 8.697771 6.831969 2.798147 10.793436 3.098152 2.536013 1.777951 0.000000 2.458925 7.189367 7.319072 5.019274 4.258336 6.834068 2.797785 2.206103 2.834599 4.883802 4.136801 1.101336 4.275729 2.917953 6.293338 6.371070 4.928774 5.295865 8.304673 3.113895 2.550412 3.160230 2.607450 0.000000 2.459037 7.191341 7.322231 5.022468 4.259968 6.836802 2.800788 2.206142 2.834470 4.886125 4.139719 1.101345 4.276050 2.919807 6.295653 6.374136 4.932125 5.296071 8.307380 2.550817 3.113816 2.607951 3.159070 1.790425 0.000000 5.468465 11.264627 11.734046 9.436977 8.167262 11.232975 7.147698 2.801768 2.179626 9.115921 8.529666 4.224029 1.108888 6.911893 10.539175 10.810006 9.175718 2.182213 12.706010 2.576048 3.130003 2.532791 3.093914 4.806642 4.464153 0.000000 5.468135 11.262765 11.731103 9.434380 8.165893 11.230503 7.145785 2.801684 2.179589 9.114008 8.527468 4.223560 1.108886 6.910561 10.537104 10.807297 9.172930 2.182203 12.703418 3.130658 2.575453 3.093903 2.532741 4.463040 4.806517 1.775845 0.000000 3.059797 3.043045 6.230119 4.495423 1.019880 4.292014 3.263676 5.863554 7.218569 2.157759 3.211532 4.719495 8.439984 2.168375 2.937440 4.968461 5.695119 9.772961 5.431033 5.951427 5.950575 7.395708 7.394629 4.919589 4.920659 8.499594 8.498576 0.000000 6.844725 6.099118 2.303269 2.087593 5.588716 3.928623 4.041600 7.937828 8.175014 4.519302 3.366724 6.490291 9.707378 5.315690 4.860960 2.512780 1.099662 10.228560 4.840772 8.520094 8.517213 7.800500 7.796442 5.992734 5.996361 10.191501 10.188336 6.558906 0.000000 5.583482 6.146878 3.581637 2.123872 4.854972 4.409668 2.957240 6.449363 6.668533 4.122909 2.797903 5.046489 8.191982 4.268623 4.895821 3.226268 1.102964 8.749936 5.621900 7.162761 6.933823 6.445357 6.189595 4.383906 4.738821 8.766556 8.580426 5.857703 1.806370 0.000000 5.585312 6.146893 3.580414 2.123950 4.855983 4.409199 2.958900 6.452129 6.671232 4.123486 2.798767 5.048551 8.195287 4.270130 4.895845 3.225593 1.102978 8.753067 5.621107 6.939177 7.163365 6.195527 6.444184 4.737472 4.388873 8.586619 8.767450 5.858630 1.806305 1.792663 0.000000 6.981403 12.383974 11.865455 9.740826 9.386211 11.867607 7.820827 4.278903 2.838046 10.047200 9.148609 5.269187 2.198249 8.020546 11.461182 11.155212 9.098233 1.106414 13.332807 4.810241 4.466819 3.161076 2.610599 5.218031 5.516124 3.108404 2.547360 9.940731 9.969489 8.431804 8.622460 0.000000 6.981505 12.385450 11.868055 9.743045 9.387200 11.869679 7.822315 4.278824 2.837876 10.048699 9.150391 5.269354 2.198236 8.021482 11.462847 11.157544 9.100720 1.106420 13.335008 4.466934 4.809868 2.610471 3.160751 5.516302 5.218412 2.547507 3.108393 9.941427 9.972392 8.621936 8.437048 1.786597 0.000000 7.584098 13.276437 13.148044 10.946741 10.197063 12.973317 8.857434 4.773078 3.535530 11.007374 10.230175 6.057309 2.202417 8.865074 12.440512 12.362099 10.413868 1.105337 14.452690 4.932919 4.932503 3.814238 3.814276 6.284925 6.285245 2.528728 2.528874 10.635742 11.332968 9.846628 9.850039 1.787308 1.787305 0.000000 7.812493 2.272593 3.805931 4.508957 5.039359 2.090468 6.022682 10.319200 11.329549 3.901111 4.698154 8.856988 12.785123 6.139411 2.487015 3.361507 5.832329 13.850971 1.099943 10.586306 10.584188 11.243154 11.240501 8.686945 8.689370 13.001925 12.999554 5.213100 5.834513 6.454667 6.453990 13.818909 13.820889 14.862911 0.000000 8.286697 3.581514 2.695358 4.069207 5.689592 2.128876 6.074298 10.532403 11.359969 4.370728 4.702790 9.019454 12.866961 6.525281 3.232822 2.735108 5.121546 13.791270 1.102257 10.958887 10.810250 11.255624 11.110534 8.654370 8.839958 13.219072 13.095822 6.109141 4.867674 5.662651 5.937714 13.627615 13.746519 14.843723 1.810130 0.000000 8.286867 3.581725 2.695021 4.069116 5.689717 2.128863 6.074336 10.532917 11.360383 4.370819 4.702805 9.019525 12.867824 6.525386 3.232933 2.734953 5.121363 13.792037 1.102253 10.813419 10.957150 11.113857 11.252698 8.837026 8.657060 13.099619 13.217402 6.109287 4.867799 5.938289 5.661363 13.744779 13.630570 14.844725 1.810149 1.785914 0.000000 C12H18N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:18,17,19,13,9,8,12,10,11,15,14,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5;s4s7s10;s1s8;s9;s1s5s7;s2s6s10;s3s4s6;s4;s13;s6;s8;s8;s9;s9;s12;s12;s13;s13;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7947494 0.1195156 0.1043742 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= 11935 NPrTT= 59792 LenC2= 9568 LenP2D= 29712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.42D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1234.00074051075 -1232.92398469071 1.076755820041 -1233.83521466417 -0.911229973458 -1234.41414272047 -0.578928056303 -1234.40847007521 0.005672645264 -1234.46081856865 -0.052348493442 -1234.48838327082 -0.027564702164 -1234.48937641348 -0.000993142667 -1234.48960560069 -0.000229187210 -1234.48965662759 -0.000051026896 -1234.48964587517 0.000010752423 -1234.48964460187 0.000001273297 -1234.48964636575 -0.000001763882 -1234.48964634991 0.000000015838 -1234.48964644438 -0.000000094466 -1234.48964645115 -0.000000006771 -1234.48964645147 -0.000000000326 -1234.48964645150 -0.000000000023 -1234.48964645149 0.000000000009 -1234.48964645 19 1.229506994560e+03 -5.914438139546e+03 1.940913290422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501170. 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= 27495 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= 1.19D-14 1.00D-09 XBig12= 5.06D+02 1.54D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.91D+02 3.18D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.89D-01 1.14D-01. 110 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.02D-04 2.42D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.46D-07 3.63D-05. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.19D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.89D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.697 -1.941 188.618 0.038 0.021 101.808 449.344 7.801 399.703 0.104 0.064 167.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.800S 2018-02-14T22:26:05.000+01:00 -88.11731 -18.74596 -18.74437 -14.07994 -14.06917 -14.05892 -14.01739 -10.04130 -10.02002 -10.01202 -9.99047 -9.95832 -9.94282 -9.93469 -9.92198 -9.91437 -9.90518 -9.90096 -9.88879 -7.71871 -5.74225 -5.73653 -5.72793 -0.98700 -0.96765 -0.95112 -0.89585 -0.85836 -0.82892 -0.76763 -0.73793 -0.71421 -0.68282 -0.66344 -0.65008 -0.61638 -0.60288 -0.58342 -0.57681 -0.54719 -0.53032 -0.52278 -0.50001 -0.47303 -0.45309 -0.44322 -0.43521 -0.41542 -0.41346 -0.40659 -0.40523 -0.40232 -0.38450 -0.38048 -0.37153 -0.36664 -0.35517 -0.35491 -0.34823 -0.34433 -0.34332 -0.33871 -0.31465 -0.31087 -0.30127 -0.29881 -0.29040 -0.28941 -0.27122 -0.25798 -0.23810 -0.23234 -0.22884 -0.21421 -0.19157 -0.07181 -0.02882 -0.02709 -0.01291 0.00857 0.05155 0.06714 0.07546 0.07645 0.08380 0.08801 0.09560 0.09667 0.11070 0.12294 0.13072 0.13415 0.13630 0.14530 0.15281 0.15616 0.15919 0.16694 0.16840 0.16864 0.17353 0.17653 0.17918 0.18388 0.18483 0.18617 0.19794 0.20289 0.20795 0.21828 0.22999 0.23125 0.23852 0.24655 0.24850 0.25004 0.26348 0.26749 0.26754 0.28025 0.28343 0.29048 0.29447 0.29473 0.30710 0.31665 0.31925 0.32633 0.32994 0.33514 0.34186 0.35474 0.35634 0.36271 0.36751 0.37651 0.39010 0.39823 0.41227 0.42307 0.42727 0.42786 0.43391 0.45173 0.46253 0.46785 0.47748 0.48055 0.49163 0.50019 0.51963 0.53310 0.55937 0.56182 0.58022 0.58134 0.61626 0.62613 0.62875 0.63005 0.68571 0.68807 0.72405 0.73380 0.76492 0.78089 0.78267 0.78683 0.81339 0.81801 0.83154 0.84352 0.85783 0.86835 0.88353 0.89194 0.90203 0.92024 0.92536 0.94120 0.96843 0.97437 0.99556 0.99780 1.01292 1.04531 1.05257 1.06099 1.07309 1.07377 1.08473 1.09849 1.11637 1.12089 1.12404 1.13563 1.14350 1.15508 1.16941 1.18582 1.19452 1.21689 1.27030 1.29174 1.40775 1.42884 1.43949 1.44552 1.52685 1.67648 1.71081 5.10485 5.11812 5.24624 7.45369 22.33030 22.38747 22.45706 22.48277 22.54984 22.55962 22.56146 22.58513 22.60948 22.64805 22.65945 22.69235 31.45480 31.47734 31.49556 31.55606 41.55060 41.56142 191.71894 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.248301 -0.268688 -0.269501 -0.164627 -0.371569 -0.219667 -0.039967 -0.346996 -0.340848 0.106111 0.106359 -0.649782 -0.352138 -0.167361 0.134452 0.213140 -0.615100 -0.690217 -0.598625 0.211893 0.211892 0.192329 0.192300 0.284918 0.284836 0.197133 0.197137 0.342011 0.273939 0.244474 0.244468 0.210815 0.210808 0.219694 0.268387 0.249840 0.249850 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 S O O N N N N C C C C C C C C C C C C 0.248301 -0.268688 -0.269501 -0.164627 -0.029559 -0.219667 -0.039967 0.076789 0.043780 0.106111 0.106359 -0.080027 0.042131 -0.167361 0.134452 0.213140 0.147780 -0.048900 0.169452 0.00000 2.15094796e+00 7.27844871e-02 5.27330583e-04 2.92696809e+02 -1.94054425e+00 1.88618129e+02 3.82947660e-02 2.06194468e-02 1.01808066e+02 -1.8304 -0.0011 0.0009 0.0011 5.8127 8.9455 15.7165 31.2011 34.8843 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 15.3726 31.1941 34.8774 58.6538 73.3643 96.8224 100.1816 113.3411 114.3481 118.6593 122.1371 134.6446 160.9512 183.5209 215.7895 217.2336 234.2446 291.1370 305.9552 329.7646 339.3791 358.7548 374.3114 382.2473 411.0426 438.1878 480.0950 490.0125 586.3179 629.1547 637.0492 668.1175 680.0775 695.8422 703.6093 731.2443 738.7488 753.9113 766.1254 829.4260 896.3275 925.8091 936.1498 951.9012 968.3631 1008.9341 1037.5604 1052.4498 1072.2053 1072.3203 1101.7327 1112.7996 1129.0968 1131.8848 1168.7727 1193.6409 1195.1056 1227.2405 1235.3611 1250.0253 1260.7988 1281.6600 1288.0648 1290.2191 1292.7256 1323.9276 1337.3169 1355.0778 1370.7270 1392.6296 1393.8975 1419.4409 1430.6406 1445.0571 1466.4457 1470.2431 1474.1305 1474.2495 1478.4252 1478.6636 1480.0807 1480.4223 1488.2267 1510.2848 1577.9988 1615.8943 1659.2262 2961.9910 2971.2677 2973.8712 2983.7084 3002.7094 3005.5051 3011.4202 3024.9410 3043.7108 3048.0513 3071.2976 3074.7398 3094.4803 3103.0048 3122.9841 3137.2160 3137.2971 3588.0263 5.0749 1.7953 4.8179 2.8860 4.7550 1.4836 1.3173 4.0157 2.8044 2.4658 1.6046 2.1531 5.5040 4.6942 8.8235 4.3764 1.1073 3.2134 6.2147 4.0784 4.3157 7.3429 5.3401 7.1128 5.6700 3.7734 7.5370 9.8778 6.6900 10.8334 1.3397 8.5275 4.5102 6.7987 11.1879 1.0680 11.2140 1.1120 4.9170 1.1940 1.8351 4.8114 5.8110 1.1992 3.8060 4.0892 3.3232 2.9361 1.1416 2.4644 3.9909 2.3445 1.3031 1.2976 1.8890 3.3092 1.6057 2.6907 1.2286 1.2722 6.1038 1.3540 5.6813 1.1327 1.0521 7.2239 1.4938 1.5733 5.1028 1.2185 2.9349 1.3334 1.2726 1.0891 1.0672 1.0744 1.2135 1.0441 1.0692 1.0420 1.0708 1.0427 1.0890 3.1300 8.2415 10.4682 10.4748 1.0586 1.0596 1.0364 1.0591 1.0993 1.0336 1.0328 1.1030 1.0570 1.1047 1.1011 1.0993 1.1025 1.1021 1.1091 1.1012 1.1022 1.0821 0.0007 0.0010 0.0035 0.0058 0.0151 0.0082 0.0078 0.0304 0.0216 0.0205 0.0141 0.0230 0.0840 0.0932 0.2421 0.1217 0.0358 0.1605 0.3428 0.2613 0.2929 0.5568 0.4408 0.6123 0.5644 0.4269 1.0235 1.3974 1.3550 2.5266 0.3203 2.2427 1.2290 1.9395 3.2633 0.3365 3.6058 0.3724 1.7004 0.4840 0.8686 2.4298 3.0005 0.6402 2.1028 2.4525 2.1078 1.9161 0.7733 1.6696 2.8541 1.7106 0.9788 0.9795 1.5204 2.7779 1.3512 2.3877 1.1047 1.1712 5.7167 1.3104 5.5536 1.1109 1.0359 7.4602 1.5741 1.7021 5.6489 1.3923 3.3598 1.5829 1.5346 1.3399 1.3522 1.3684 1.5536 1.3370 1.3769 1.3423 1.3820 1.3464 1.4211 4.2064 12.0912 16.1045 16.9906 5.4723 5.5117 5.4002 5.5550 5.8396 5.5010 5.5184 5.9464 5.7696 6.0467 6.1195 6.1233 6.2204 6.2524 6.3730 6.3858 6.3918 8.2077 0.0055 0.6440 0.1308 0.5081 0.3446 0.0167 0.3160 0.0572 1.8196 1.0062 1.6164 0.2081 3.9230 17.6969 1.8600 1.7633 0.0001 2.9089 0.1077 9.9262 9.0437 0.8361 8.0487 17.3087 6.0309 14.8082 19.3914 6.4570 3.5630 1.3270 92.6103 10.4978 22.5041 19.4529 4.7195 12.5512 14.1940 1.0493 0.5414 3.1780 1.3438 4.2267 10.3726 0.1142 42.1278 1.9273 39.0524 11.8138 1.0743 0.4496 37.6211 13.5947 0.2731 0.1749 20.3718 68.3889 0.0131 3.3987 1.3509 0.0727 28.1222 17.5138 40.9216 0.5998 0.2393 85.1377 23.8698 1.0319 3.2767 15.4907 414.9978 172.4164 79.8924 13.5212 1.7043 1.2364 2.1042 18.1102 6.6244 13.0850 2.5879 17.5307 21.8604 146.7602 17.1790 519.8926 563.7188 1.4223 34.4311 38.3353 51.6801 0.0354 34.3046 31.3349 5.2595 8.9982 39.8007 90.2597 52.0978 19.0412 17.9677 16.3646 0.4986 0.7351 91.5836 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 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