Gaussian 09 GINC-KIMIK2068 CBGUSER 000268076 EM64L-G09RevD.01 1-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 254.17939999999987 0 1 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18944.inp" -scrdir="/scratch/" chk=000268076.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 000268076 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 17 18 19 20 20 20 3 31 13 6 13 13 14 32 12 7 8 21 9 12 22 10 23 24 11 25 26 11 27 28 29 30 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.4219 1.0132 1.2169 1.5007 1.471 1.3951 1.4357 1.0276 1.1549 1.5557 1.5416 1.1283 1.5437 1.4617 1.1276 1.5322 1.1088 1.107 1.5321 1.1076 1.1088 1.5337 1.1081 1.107 1.1075 1.1073 1.4089 1.4052 1.3947 1.0873 1.3935 1.0955 1.4033 1.4048 1.494 1.0891 1.0898 1.0991 1.0973 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 1 1 6 13 13 14 3 3 3 7 7 8 6 6 6 9 9 12 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 3 4 4 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 31 6 13 13 14 32 32 7 8 21 8 21 21 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 3 4 4 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 102.7239 109.878 110.8295 115.5295 124.9779 118.3152 116.6626 113.6188 107.2476 106.3426 110.2268 109.6855 109.5853 110.2353 111.7552 108.0364 109.351 109.355 108.0477 110.6918 109.4321 110.2672 110.2315 110.1674 105.943 111.1283 109.6912 109.9065 110.14 110.0048 105.8351 111.1763 110.0307 109.7063 109.9888 110.0281 105.7704 111.1671 110.0759 109.6682 109.969 109.9712 105.853 117.4964 126.5883 115.6428 117.0416 122.5863 120.3711 119.4671 120.9245 119.6077 119.3544 120.5656 120.0788 119.1945 120.8155 119.989 120.697 119.3153 119.9876 120.9157 119.2523 119.8318 111.4756 112.7803 110.9684 107.0259 107.2524 107.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 5 5 12 12 7 7 2 2 -1 -2 181.3204 estimate D2E/DX2|estimate D2E/DX2 180.3716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 31 31 1 1 1 13 13 13 1 1 6 6 14 14 32 32 13 13 32 32 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 4 4 16 16 4 4 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 3 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 6 13 7 8 21 7 8 21 2 4 2 4 2 3 2 3 15 16 15 16 9 12 22 9 12 22 9 12 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 -111.5687 119.5372 -40.1707 81.8937 -160.9249 86.1079 -151.8277 -34.6463 170.5409 -15.0558 44.7475 -140.8492 2.2509 -171.5641 -175.2437 10.9414 -179.3903 0.9644 -1.8584 178.4963 177.3515 -60.8227 57.9116 56.9539 178.7797 -62.4859 -63.7924 58.0334 176.7678 178.4602 56.7761 -59.3767 -57.3817 -179.0658 64.7813 63.4245 -58.2596 -174.4124 -56.388 -178.4172 65.6173 -179.6271 58.3436 -57.6219 62.2481 -59.7812 -175.7467 57.0236 -65.0785 178.954 178.2364 56.1342 -59.8333 -65.1979 172.7 56.7325 56.0138 -66.0881 177.8405 177.7818 55.6799 -60.3915 -65.9342 171.9639 55.8925 -56.2035 65.9604 -177.8536 65.9229 -171.9132 -55.7272 -177.9466 -55.7827 60.4033 -179.5176 0.7892 0.136 -179.5572 179.4932 -0.9075 -0.1406 179.4586 -0.0051 -179.8585 179.6922 -0.1612 0.0146 179.8321 -179.5866 0.2309 -0.1186 179.7338 -179.7406 0.1119 0.1141 -179.7023 179.7392 -0.0772 -126.9461 -6.5158 113.5764 53.435 173.8653 -66.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10679 LenP2D= 34007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00480 0.00487 0.00599 0.00735 0.00979 0.01176 0.01262 0.01503 0.01543 0.01718 0.01819 0.01858 0.01907 0.02008 0.02050 0.02057 0.02086 0.02098 0.02113 0.02121 0.02420 0.03669 0.03830 0.04067 0.04305 0.04725 0.04769 0.04824 0.05145 0.05408 0.05476 0.05508 0.06001 0.06646 0.07172 0.07224 0.07376 0.07994 0.08028 0.08054 0.08098 0.08121 0.08271 0.08861 0.10126 0.12017 0.12754 0.14369 0.15397 0.15901 0.15943 0.16000 0.16000 0.16001 0.16002 0.16020 0.16908 0.17850 0.18082 0.18911 0.21455 0.21834 0.21995 0.22883 0.23130 0.23353 0.24228 0.25001 0.25731 0.26660 0.27313 0.27508 0.28465 0.28867 0.29103 0.29910 0.30925 0.31479 0.32478 0.32722 0.32728 0.32818 0.32850 0.32878 0.32900 0.32907 0.32970 0.33373 0.33709 0.33865 0.34068 0.34178 0.34829 0.34945 0.34980 0.35183 0.36587 0.38003 0.41084 0.41452 0.43325 0.44432 0.44945 0.45295 0.45771 0.46326 0.48019 0.52539 0.88914 1.22143 RFO step: Lambda=-1.52294634D-07. 1 2 0.00061774 0.00000058 0.00000029 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.80765 1.87939 2.39231 2.80419 2.72623 2.61009 2.68895 1.93730 2.25516 2.96466 2.91781 2.09019 2.94876 2.78612 2.09665 2.92352 2.08858 2.09764 2.91851 2.08863 2.09248 2.92138 2.09554 2.09035 2.09664 2.09038 2.68095 2.68335 2.66439 2.07444 2.66323 2.06294 2.67858 2.68175 2.87096 2.07230 2.07358 2.09018 2.08605 2.09188 1.80417 1.96122 1.99610 2.07643 2.22906 2.00011 2.05204 1.97432 1.93713 1.81334 1.91614 1.90383 1.91607 1.92267 1.96742 1.86879 1.93482 1.89861 1.86838 1.94495 1.89350 1.90723 1.93226 1.90790 1.87657 1.93450 1.90660 1.90158 1.93118 1.91989 1.86869 1.94334 1.90617 1.91463 1.90831 1.92541 1.86418 1.94239 1.90954 1.91137 1.91052 1.92398 1.86436 2.07306 2.22449 1.98394 2.04905 2.15219 2.08193 2.10052 2.09256 2.09010 2.08370 2.08487 2.11457 2.05138 2.11862 2.11313 2.11629 2.08055 2.08634 2.13254 2.07062 2.08001 1.94584 1.94544 1.94283 1.88117 1.86788 1.87700 3.17054 3.13701 -1.82708 2.01983 -0.83108 1.33174 -2.89322 1.56957 -2.55079 -0.49257 3.01920 -0.18038 0.63253 -2.56705 0.05313 -3.02443 -3.01868 0.18695 -3.12572 0.02016 -0.05572 3.09016 -3.10178 -0.93059 1.11953 1.00713 -3.10487 -1.05474 -1.09311 1.07808 3.12821 3.08820 0.95655 -1.08462 -0.99934 -3.13099 1.11103 1.09345 -1.03820 -3.07936 -1.00009 -3.13242 1.11484 3.09324 0.96091 -1.07501 1.04333 -1.08900 -3.12493 0.97902 -1.13012 3.11541 3.08815 0.97900 -1.05866 -1.13095 3.04309 1.00543 0.97554 -1.13799 3.10723 3.09347 0.97993 -1.05803 -1.12855 3.04110 1.00314 -0.95976 1.15320 -3.08413 1.14812 -3.02210 -0.97625 -3.08991 -0.97695 1.06890 -3.13608 0.00993 0.00140 -3.13577 3.13381 -0.01795 -0.00342 3.12801 0.00046 -3.13868 3.13764 -0.00150 0.00371 3.13937 -3.12754 0.00812 -0.00027 3.13887 -3.13040 0.00873 -0.00184 -3.13747 3.12833 -0.00730 -2.22515 -0.12208 1.97363 0.92830 3.03137 -1.15610 -0.00006 0.00006 0.00009 -0.00001 -0.00010 -0.00005 -0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00010 0.00004 -0.00007 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00018 0.00010 -0.00007 -0.00007 -0.00003 -0.00010 -0.00010 -0.00006 -0.00005 -0.00005 0.00000 -0.00016 -0.00007 -0.00008 0.00002 0.00011 0.00003 0.00002 -0.00006 0.00008 0.00006 -0.00002 -0.00003 0.00004 0.00001 0.00012 0.00010 -0.00002 0.00000 0.00009 0.00011 -0.00004 -0.00001 -0.00015 -0.00012 -0.00130 -0.00125 -0.00130 -0.00119 -0.00114 -0.00118 -0.00051 0.00008 0.00011 -0.00028 -0.00060 0.00000 -0.00011 0.00006 0.00003 0.00009 0.00004 0.00007 -0.00001 -0.00002 0.00009 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00008 -0.00002 -0.00005 0.00002 -0.00002 -0.00008 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 0.00064 0.00049 0.00011 0.00044 -0.00010 0.00000 0.00008 -0.00030 0.00035 0.00004 -0.00009 -0.00004 0.00005 0.00001 -0.00012 0.00000 0.00013 0.00003 -0.00005 -0.00005 0.00007 0.00004 -0.00003 -0.00007 0.00004 -0.00009 0.00011 -0.00005 -0.00002 -0.00002 0.00008 0.00001 -0.00001 -0.00001 -0.00003 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-0.00006 0.00008 0.00007 -0.00002 -0.00003 0.00004 0.00002 0.00012 0.00010 -0.00003 -0.00001 0.00008 0.00009 -0.00004 -0.00002 -0.00014 -0.00012 -0.00121 -0.00117 -0.00120 -0.00111 -0.00106 -0.00110 2.80715 1.87947 2.39241 2.80391 2.72563 2.61009 2.68884 1.93736 2.25519 2.96475 2.91785 2.09026 2.94875 2.78610 2.09674 2.92356 2.08858 2.09764 2.91852 2.08862 2.09245 2.92135 2.09552 2.09032 2.09661 2.09036 2.68092 2.68333 2.66431 2.07441 2.66318 2.06296 2.67856 2.68167 2.87095 2.07227 2.07357 2.09013 2.08602 2.09185 1.80481 1.96170 1.99621 2.07687 2.22896 2.00010 2.05212 1.97402 1.93748 1.81338 1.91605 1.90379 1.91612 1.92269 1.96730 1.86879 1.93495 1.89864 1.86833 1.94490 1.89358 1.90727 1.93223 1.90784 1.87660 1.93441 1.90671 1.90153 1.93116 1.91987 1.86877 1.94336 1.90616 1.91463 1.90828 1.92537 1.86426 1.94238 1.90955 1.91138 1.91051 1.92392 1.86443 2.07328 2.22442 1.98381 2.04917 2.15211 2.08189 2.10054 2.09252 2.09011 2.08371 2.08484 2.11459 2.05135 2.11861 2.11317 2.11631 2.08054 2.08634 2.13256 2.07061 2.08000 1.94583 1.94541 1.94279 1.88123 1.86791 1.87702 3.17061 3.13720 -1.82752 2.01798 -0.83212 1.33062 -2.89409 1.56986 -2.55057 -0.49210 3.01927 -0.18008 0.63108 -2.56826 0.05269 -3.02514 -3.01869 0.18667 -3.12514 0.02064 -0.05558 3.09020 -3.10146 -0.93018 1.11982 1.00728 -3.10463 -1.05463 -1.09293 1.07835 3.12834 3.08834 0.95671 -1.08456 -0.99939 -3.13103 1.11089 1.09332 -1.03832 -3.07959 -1.00023 -3.13255 1.11458 3.09316 0.96084 -1.07522 1.04321 -1.08910 -3.12516 0.97909 -1.13001 3.11543 3.08825 0.97915 -1.05860 -1.13086 3.04322 1.00547 0.97562 -1.13790 3.10724 3.09361 0.98008 -1.05797 -1.12834 3.04133 1.00328 -0.95984 1.15312 -3.08418 1.14802 -3.02221 -0.97632 -3.08996 -0.97701 1.06888 -3.13626 0.00986 0.00133 -3.13575 3.13393 -0.01791 -0.00341 3.12795 0.00054 -3.13862 3.13762 -0.00154 0.00376 3.13939 -3.12742 0.00822 -0.00030 3.13886 -3.13033 0.00883 -0.00188 -3.13749 3.12819 -0.00742 -2.22637 -0.12325 1.97242 0.92720 3.03032 -1.15720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.002794 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275646e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 17 18 19 20 20 20 3 31 13 6 13 13 14 32 12 7 8 21 9 12 22 10 23 24 11 25 26 11 27 28 29 30 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.4857 0.9945 1.266 1.4839 1.4427 1.3812 1.4229 1.0252 1.1934 1.5688 1.544 1.1061 1.5604 1.4744 1.1095 1.5471 1.1052 1.11 1.5444 1.1053 1.1073 1.5459 1.1089 1.1062 1.1095 1.1062 1.4187 1.42 1.4099 1.0977 1.4093 1.0917 1.4174 1.4191 1.5192 1.0966 1.0973 1.1061 1.1039 1.107 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 1 1 6 13 13 14 3 3 3 7 7 8 6 6 6 9 9 12 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 3 4 4 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 31 6 13 13 14 32 32 7 8 21 8 21 21 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 3 4 4 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 103.3716 112.3696 114.3679 118.9704 127.7159 114.5977 117.5732 113.1203 110.9891 103.8966 109.7867 109.0815 109.7826 110.161 112.7249 107.0739 110.8568 108.7823 107.0505 111.4376 108.4898 109.2764 110.7104 109.3148 107.5193 110.8386 109.2401 108.9525 110.6483 110.0017 107.0678 111.3454 109.2154 109.7004 109.3383 110.318 106.8094 111.2907 109.4086 109.5132 109.4649 110.2359 106.8201 118.7777 127.4536 113.6712 117.402 123.3117 119.2859 120.3512 119.8946 119.7538 119.3871 119.4542 121.156 117.5356 121.3878 121.0733 121.2545 119.2067 119.5386 122.1854 118.6379 119.1758 111.4886 111.4658 111.3161 107.783 107.0219 107.5444 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 5 12 7 2 -1 181.6583 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 31 31 1 1 1 13 13 13 1 1 6 6 14 14 32 32 13 13 32 32 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 4 4 16 16 4 4 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 3 3 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 6 13 7 8 21 7 8 21 2 4 2 4 2 3 2 3 15 16 15 16 9 12 22 9 12 22 9 12 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 -104.684 115.7278 -47.6172 76.3033 -165.7693 89.9298 -146.1497 -28.2223 172.9874 -10.3351 36.2416 -147.0809 3.0438 -173.2873 -172.9575 10.7114 -179.0908 1.1549 -3.1927 177.053 -177.7191 -53.3191 64.1445 57.704 -177.896 -60.4323 -62.6305 61.7695 179.2331 176.9407 54.806 -62.144 -57.2579 -179.3925 63.6574 62.6503 -59.4843 -176.4344 -57.3011 -179.4745 63.8754 177.2297 55.0563 -61.5938 59.7782 -62.3952 -179.0452 56.094 -64.751 178.4997 176.9377 56.0927 -60.6567 -64.7988 174.3563 57.6069 55.8946 -65.2023 178.0314 177.2425 56.1457 -60.6206 -64.6611 174.242 57.4757 -54.9902 66.0737 -176.7077 65.7827 -173.1535 -55.9349 -177.039 -55.9752 61.2434 -179.6843 0.569 0.0803 -179.6664 179.5539 -1.0283 -0.196 179.2218 0.0264 -179.8333 179.7735 -0.0862 0.2126 179.8728 -179.1949 0.4652 -0.0155 179.8437 -179.3589 0.5003 -0.1054 -179.7638 179.2402 -0.4182 -127.4919 -6.9948 113.0805 53.1878 173.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.493539 0.000000 1.421922 2.301585 0.000000 2.603429 2.334711 2.426139 0.000000 3.964941 3.788357 3.797008 3.808649 0.000000 2.392709 2.846501 1.500694 3.669253 3.515653 0.000000 2.775933 3.790205 2.557933 4.174531 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8.240937 8.387474 8.668060 5.594133 3.759876 4.346095 0.000000 6.691505 6.450950 6.923746 4.595122 7.177550 8.229522 8.525953 9.411531 9.996849 10.759190 10.991490 7.683015 5.898265 3.441575 2.167808 3.922369 2.178154 1.096612 3.424711 2.770661 8.366773 8.577767 9.428183 9.440074 10.359353 10.130363 10.940075 11.592670 11.098003 11.998574 7.034421 4.661715 2.489823 5.013937 0.000000 7.253846 4.732055 6.560925 4.657776 6.810956 7.496565 8.116600 8.763249 9.243203 9.825026 10.289614 7.287068 5.128061 3.430573 3.902782 2.161609 2.176278 3.422657 1.097292 2.759609 7.043956 8.699233 8.583467 9.290918 9.813145 8.902859 9.554931 10.739621 10.816906 11.103801 7.707388 5.512659 5.000508 2.500191 4.336616 0.000000 8.861253 7.094474 8.510776 6.302194 8.865997 9.674644 10.261310 10.881020 11.545997 12.104861 12.568250 9.406521 7.169315 4.898215 4.542590 4.198624 2.182345 3.336032 2.845434 1.106076 9.408990 10.650576 10.668699 11.229905 12.062431 11.348597 11.965759 12.968324 12.954726 13.466827 9.190013 6.887089 5.458066 4.946565 3.605635 2.745295 0.000000 8.696339 7.580370 8.630089 6.283655 8.692572 9.858548 10.251154 11.102944 11.621450 12.380767 12.691761 9.313678 7.387522 4.899106 4.077972 4.654400 2.180397 2.671184 3.473847 1.103892 9.765078 10.489260 11.018409 11.303711 12.021664 11.562817 12.383327 13.256344 12.949428 13.636996 9.058253 6.638888 4.758753 5.619540 2.421621 3.826155 1.785439 0.000000 8.839527 7.125156 8.542623 6.288418 8.133008 9.591875 9.918945 10.943911 11.150793 12.077130 12.329232 8.863439 7.181710 4.886695 4.475826 4.249038 2.180871 3.252843 2.928324 1.106977 9.331697 10.320451 10.904493 11.291828 11.523984 10.944087 11.950919 13.024877 12.712096 13.189094 9.336911 6.832774 5.361932 5.022559 3.472613 2.902808 1.779229 1.783451 0.000000 0.9609548 0.1390526 0.1361805 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= 226 226 227 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10621 LenP2D= 33751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -896.055894156888 -895.926181327429 0.129712829459 -896.331067376596 -0.404886049167 -896.342234525847 -0.011167149251 -896.420063920964 -0.077829395116 -896.480085674955 -0.060021753991 -896.480520160651 -0.000434485696 -896.481559174546 -0.001039013895 -896.481609723326 -0.000050548780 -896.481619954440 -0.000010231114 -896.481577832934 0.000042121506 -896.481581445547 -0.000003612613 -896.481579348912 0.000002096635 -896.481582046019 -0.000002697107 -896.481582127284 -0.000000081265 -896.481582128436 -0.000000001151 -896.481582128588 -0.000000000152 -896.481582128608 -0.000000000020 -896.481582128628 -0.000000000020 -896.481582129 19 8.927112511717e+02 -5.118395730101e+03 1.814855337447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -1.25548130e+00 1.47015923e+00 1.05918853e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003221338 0.026849272 0.042617434 0.004362618 -0.012417536 -0.064925015 0.013265426 -0.020484137 -0.027832100 -0.001210430 0.001115452 -0.002734910 0.057898131 -0.065075789 -0.002207705 0.001896147 0.011608706 -0.011955893 -0.000440810 0.002125432 0.008844015 0.001178793 0.003597647 -0.005821680 -0.007085668 -0.007577380 -0.001287149 -0.007864813 0.006881085 -0.001747028 -0.008470812 -0.001893334 -0.001419751 -0.050454103 0.059010148 0.005735680 -0.004510785 0.015725697 0.056700861 -0.019006698 0.005325603 0.007722987 -0.003671026 0.000704253 0.000629008 -0.008084712 0.000624739 -0.014125028 0.007157710 -0.001045928 -0.000692373 0.002737602 -0.000298348 0.003728525 0.001662079 -0.000202777 -0.000359263 0.011044826 -0.003338570 -0.001901941 -0.000415053 0.003769087 0.013743265 0.001794990 -0.002500492 -0.010961593 0.001608021 -0.003158390 0.000096301 -0.000673613 -0.002176410 0.002466958 0.001379857 0.000822226 0.000411836 0.001037589 0.001710536 0.000324674 0.001502799 -0.001255913 -0.000083154 -0.000275766 0.000112417 0.000325383 0.001239342 0.000779132 0.001464625 0.000462074 -0.000614821 -0.000186476 0.000919102 -0.016581511 0.001795540 -0.003712556 -0.000460574 -0.005611404 -0.003542231 0.001414042 0.005741317 0.001063766 -0.000070401 0.004311004 0.003707317 -0.000550786 0.003071412 0.001849215 -0.000745164 -0.004011022 0.002141725 0.002014663 -0.003847177 0.001383497 0.000346789 0.004392227 0.001347784 -0.004088663 -0.002412394 0.065075789 0.015465100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.497724113448 -896.497752534202 -0.000028420753 -896.497752306297 0.000000227905 -896.497752700755 -0.000000394458 -896.497752747700 -0.000000046944 -896.497752766874 -0.000000019175 -896.497752767656 -0.000000000781 -896.497752767747 -0.000000000092 -896.497752767760 -0.000000000013 -896.497752768 9 8.919909003971e+02 -5.085152927764e+03 1.798586514200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831768 -18.739694 -14.076582 -14.037274 -14.008605 -10.031771 -9.960312 -9.951432 -9.947090 -9.941338 -9.917287 -9.912328 -9.909696 -9.909139 -9.905059 -9.902117 -9.898585 -9.894455 -9.891149 -9.885563 -1.011540 -0.956384 -0.864596 -0.834398 -0.816150 -0.771833 -0.760974 -0.706527 -0.700418 -0.678641 -0.668548 -0.625129 -0.594691 -0.575734 -0.560333 -0.543609 -0.532307 -0.515784 -0.503939 -0.492988 -0.472621 -0.455189 -0.428519 -0.420449 -0.413546 -0.411556 -0.401491 -0.389928 -0.378125 -0.376438 -0.370680 -0.366927 -0.365639 -0.361544 -0.357690 -0.338275 -0.332074 -0.324961 -0.318165 -0.312844 -0.308499 -0.301884 -0.299137 -0.292391 -0.291550 -0.286419 -0.281926 -0.279044 -0.259309 -0.221505 -0.218145 -0.215264 -0.183324 -0.039316 -0.030336 -0.026675 -0.010862 -0.005869 0.014535 0.036719 0.068206 0.074614 0.085283 0.086401 0.097938 0.102286 0.107815 0.110525 0.117005 0.122239 0.130275 0.133619 0.141358 0.149623 0.157297 0.158220 0.161913 0.166531 0.171099 0.174548 0.177874 0.184765 0.185206 0.187050 0.190061 0.197970 0.202004 0.214475 0.225307 0.233658 0.244886 0.249790 0.255649 0.260675 0.263181 0.274300 0.275151 0.284103 0.285918 0.293407 0.300683 0.304987 0.314365 0.324642 0.332256 0.335644 0.343192 0.348439 0.353547 0.358529 0.366547 0.368304 0.374650 0.383893 0.388775 0.397511 0.402922 0.408210 0.413420 0.414240 0.421846 0.428829 0.434776 0.441302 0.446601 0.451460 0.463103 0.482232 0.486079 0.493844 0.502127 0.503034 0.513912 0.521864 0.530121 0.551989 0.567229 0.590601 0.599817 0.616661 0.635367 0.638460 0.648395 0.652239 0.655311 0.668819 0.696581 0.729621 0.735397 0.746999 0.754083 0.762904 0.784489 0.806331 0.833036 0.843371 0.856697 0.864914 0.875108 0.893720 0.901563 0.904136 0.913137 0.931890 0.942354 0.950151 0.967383 0.975014 0.981180 0.998014 1.009782 1.035962 1.049022 1.072970 1.074645 1.079148 1.098577 1.106620 1.116690 1.124640 1.133474 1.168630 1.177587 1.204173 1.209341 1.232143 1.274943 1.296810 1.311957 1.364372 1.390159 1.419229 1.447559 1.454476 1.471744 1.519234 1.660587 1.722980 22.307307 22.405213 22.445647 22.549891 22.554387 22.575525 22.584142 22.615026 22.620782 22.658430 22.663019 22.666539 22.671059 22.714767 22.790313 31.476960 31.509071 31.526400 41.434061 41.557617 29.118827 29.117456 22.047355 22.044179 22.047721 15.958165 15.958237 15.957363 15.957093 15.947986 15.957673 15.957014 15.958260 15.958098 15.956573 15.954712 15.955259 15.954838 15.954303 15.956216 2.370257 2.540072 2.117539 2.104359 2.092929 1.542617 1.579590 1.467089 1.556067 1.585552 1.597935 1.555318 1.548612 1.522745 1.447081 1.690838 1.413900 1.490567 1.531659 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1.974389 1.670098 1.940195 2.015275 2.329992 2.137319 2.189985 2.242430 2.226779 2.197473 3.218987 2.709894 2.260515 2.068650 2.059004 1.925799 1.884765 2.187781 2.221970 2.298328 2.436264 2.388379 2.617098 2.787581 3.024645 3.035730 2.882731 2.852736 2.812638 2.546631 2.962668 2.971034 2.893893 2.991237 2.891772 3.159853 3.120013 2.986431 2.938761 3.038155 2.841129 2.906408 2.943629 2.658510 2.965562 2.823780 2.658021 2.748514 2.734552 2.785656 2.686149 2.762376 2.711014 2.704627 2.598092 3.039466 2.672365 2.779728 3.298398 2.865049 3.152509 3.526617 3.210527 3.159356 3.541271 3.898633 4.818212 5.066693 57.409982 57.404733 57.410609 57.417003 57.413418 57.413630 57.407948 57.400791 57.400149 57.371504 57.383480 57.385775 57.387950 57.396851 57.382339 80.066994 80.062748 80.071168 105.848639 105.844736 8.919909003971D+02 PT5144.600S Thu Mar 1 20:48:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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0.18095 0.51588 0.26565 0.50698 0.19447 0.51682 0.25515 0.51592 0.25673 0.50860 0.26439 0.51151 0.26788 0.50765 0.25962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.443972 -0.276317 -0.192641 -0.478062 -0.011381 -0.090970 -0.041594 -0.443937 -0.449199 -0.394650 -0.401483 -0.221404 0.257189 0.494962 -0.449510 -0.340568 0.452100 -0.400002 -0.356719 -0.811239 0.278771 0.256212 0.229842 0.192483 0.225153 0.221411 0.207884 0.209363 0.198648 0.213676 0.377951 0.335256 0.218467 0.298544 0.228035 0.227350 0.227004 0.220612 0.232731 0.00000 -1.30937740e+00 1.62834060e+00 1.02108316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3281 4.1388 2.5953 5.9112 -88.8370 -124.3465 -114.4750 -7.0740 0.8786 7.7517 20.3825 -15.1270 -5.2555 -7.0740 0.8786 7.7517 -21.3986 -9.1100 25.3105 -20.0443 -31.2961 -4.3394 9.1369 -9.9868 11.9008 -0.1821 -8600.1755 -1004.0826 -674.0131 185.2454 -20.2180 238.4598 62.2866 -21.8855 46.1184 -1752.1497 -1581.9699 -260.0429 20.7573 -26.3268 86.6973 0 -896.4977528 6.634E-9 3.246E-5 15.1538793,-11.2465406,-3.9073387,-5.2593224,0.6531907,5.763173 C01 [X(C15H19N3O2)] -1.3093774 1.6283406 1.0210832 @ 0.000018082 -0.000021401 -0.000124263 -0.000001915 -0.000030429 -0.000089700 0.000030458 -0.000135146 0.000033915 0.000021334 -0.000017878 -0.000077737 -0.000008146 0.000015652 0.000007136 -0.000000811 0.000031780 0.000003664 0.000028359 0.000007462 -0.000037931 0.000009815 -0.000004633 0.000006031 -0.000005000 -0.000054005 -0.000010939 -0.000019576 0.000003904 -0.000027481 -0.000018195 0.000003356 0.000016682 0.000012699 -0.000008615 -0.000010040 -0.000022131 0.000081319 0.000152542 -0.000031614 0.000015122 0.000057693 0.000043677 -0.000006129 -0.000016289 0.000034226 0.000001874 0.000004119 -0.000024646 0.000011097 -0.000031182 -0.000034472 -0.000000959 -0.000000193 -0.000000549 0.000016623 0.000039937 0.000043059 0.000004821 0.000004127 0.000011497 -0.000008482 -0.000029917 -0.000004873 0.000001114 0.000041333 -0.000011493 0.000000550 -0.000000928 -0.000010726 -0.000005939 -0.000004902 -0.000005830 0.000005363 -0.000006907 0.000006301 0.000011865 0.000007786 0.000001295 -0.000011800 0.000012873 0.000001269 -0.000019434 0.000004657 0.000009457 -0.000005881 -0.000015189 0.000007612 -0.000000114 -0.000008216 0.000011875 0.000045554 0.000059599 -0.000037013 0.000025944 0.000039533 -0.000003412 0.000000852 -0.000017449 -0.000006584 0.000000200 -0.000002645 -0.000009055 0.000006837 -0.000007651 0.000000194 0.000009942 0.000009587 -0.000016794 -0.000009380 0.000014032 -0.000013880 0.000012823 -0.000013262 -0.000004491 0.000026168 0.000017574 254.17939999999987 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000268076 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13698.inp" -scrdir="/scratch/" chk=000268076-Freq.chk nprocshared=4 mem=3GB #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 000268076 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000571 0.000102 0.075512 0.027506 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.001642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.0777516882 238 556 238 73 73 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.625832 0.000000 1.485744 2.332882 0.000000 2.622311 2.374236 2.364103 0.000000 4.021642 3.909879 3.767682 3.908612 0.000000 2.467301 2.875860 1.483913 3.663205 3.593094 0.000000 2.898476 3.834719 2.547836 4.249330 2.667448 1.568829 0.000000 3.130575 4.100325 2.495485 4.857825 5.014991 1.544040 2.546625 0.000000 4.378701 4.872546 3.903271 5.716108 3.528514 2.565850 1.560415 2.982571 0.000000 4.524349 5.094447 3.866849 6.180778 5.526518 2.554125 2.987620 1.547062 2.551259 0.000000 4.792030 5.674944 4.389977 6.546505 4.977600 2.996803 2.556302 2.554284 1.544407 1.545930 0.000000 3.296816 3.623440 2.983072 3.824908 1.193379 2.534167 1.474352 3.871737 2.499359 4.370101 3.859525 0.000000 2.461181 1.265954 1.442656 1.381202 3.598934 2.521321 3.391603 3.765312 4.719793 4.998082 5.483799 3.228481 0.000000 4.011007 3.024462 3.739091 1.422932 4.634064 4.972935 5.508937 6.211198 6.922592 7.494490 7.858006 4.849814 2.517351 0.000000 4.634921 4.419266 4.760623 2.428081 5.398295 6.068286 6.448072 7.252443 7.930208 8.594595 8.870075 5.725196 3.750098 1.418696 0.000000 5.092518 2.950490 4.463578 2.502071 5.124480 5.507065 6.143024 6.778784 7.395664 7.937608 8.380588 5.426014 3.049253 1.419969 2.449463 0.000000 6.827940 5.403564 6.582493 4.283690 6.820463 7.760385 8.227093 9.024902 9.566529 10.263728 10.614803 7.348408 5.276479 2.862252 2.463911 2.476029 0.000000 6.042171 5.417890 6.089949 3.729888 6.437618 7.366496 7.741620 8.583286 9.182339 9.901399 10.184094 6.910524 4.961646 2.453991 1.409933 2.825821 1.417443 0.000000 6.391369 4.309636 5.857334 3.769850 6.208345 6.911462 7.488109 8.186652 8.726237 9.338822 9.761767 6.663359 4.453810 2.442639 2.805532 1.409318 1.419121 2.425468 0.000000 8.336864 6.815372 8.096648 5.802822 8.145602 9.256116 9.699695 10.528087 11.009159 11.749295 12.094292 8.759843 6.774279 4.381429 3.860826 3.865943 1.519246 2.561329 2.558824 0.000000 3.355545 2.347590 2.052757 3.847549 3.689470 1.106081 2.195265 2.182547 2.814719 2.819433 3.380618 2.801259 2.520317 4.977707 6.226742 5.222496 7.609663 7.418646 6.602114 9.059851 0.000000 2.570296 4.564480 2.803876 4.470758 3.170586 2.171248 1.109500 2.749215 2.186490 3.323823 2.783297 2.089015 3.855550 5.794280 6.547148 6.637433 8.554852 7.896434 7.967024 10.040754 3.086255 0.000000 3.498620 4.023097 2.688874 4.926383 5.757471 2.165176 3.500856 1.105228 3.983273 2.196426 3.516817 4.685382 3.808235 6.204404 7.288535 6.674065 8.940962 8.572745 8.057370 10.421060 2.494386 3.754382 0.000000 2.831757 4.787381 2.761191 5.042830 5.306280 2.178950 2.804564 1.110022 3.387931 2.182098 2.832174 4.157498 4.184061 6.452361 7.324963 7.216938 9.307499 8.705770 8.611796 10.824752 3.094916 2.544837 1.786699 0.000000 4.979529 5.689166 4.722449 6.319856 3.528455 3.522663 2.189321 3.985042 1.105255 3.513972 2.193317 2.709324 5.472596 7.474506 8.376888 7.996348 10.036613 9.603592 9.274049 11.448527 3.818666 2.526529 5.029278 4.211148 0.000000 4.958941 4.610371 4.184099 5.861810 3.609229 2.821828 2.187084 3.389774 1.107292 2.836767 2.186588 2.756810 4.748429 6.950409 8.074322 7.210977 9.466503 9.245607 8.506430 10.865425 2.618288 3.096118 4.210899 4.065724 1.779351 0.000000 5.113124 4.877339 4.170243 6.358768 5.667388 2.830285 3.414922 2.179984 2.837350 1.108912 2.180586 4.601692 5.060421 7.568672 8.779801 7.813569 10.225242 10.015170 9.184734 11.671460 2.644362 4.028957 2.502146 3.093813 3.847820 2.673695 0.000000 5.196611 6.015733 4.672242 7.029271 6.585208 3.509167 3.984498 2.184209 3.511744 1.106164 2.191133 5.412596 5.882008 8.366246 9.431970 8.842952 11.154369 10.757277 10.246295 12.646206 3.827509 4.131528 2.537315 2.498770 4.357689 3.850265 1.778412 0.000000 4.681979 6.257603 4.624230 6.764854 5.289114 3.425774 2.834370 2.844679 2.180590 2.182656 1.109494 4.165755 5.854981 8.129841 9.011086 8.815340 10.935938 10.369088 10.198006 12.433070 4.078628 2.606231 3.855848 2.672101 2.502391 3.097886 3.094202 2.498956 0.000000 5.893860 6.514322 5.431389 7.560227 5.703442 3.992759 3.514126 3.513980 2.179476 2.190095 1.106179 4.669655 6.452226 8.834992 9.883045 9.272813 11.543588 11.171744 10.638215 13.003525 4.192372 3.800353 4.359528 3.845437 2.530911 2.501878 2.495186 2.542767 1.779013 0.000000 0.994529 4.134594 1.969764 3.157624 5.006597 2.948393 3.627225 3.170229 4.989350 4.653025 5.130481 4.230093 3.017892 4.487319 5.040028 5.570317 7.244766 6.428548 6.843005 8.738764 3.843781 3.223404 3.318744 2.699853 5.658125 5.595806 5.302709 5.144450 4.941608 6.230367 0.000000 2.063460 3.222299 2.427499 1.025176 3.991654 3.764588 4.170148 4.836004 5.715478 6.212238 6.475482 3.836022 2.034080 2.103850 2.575095 3.399382 4.814055 3.981578 4.546146 6.308879 4.219678 4.132493 5.009946 4.793908 6.237269 6.048753 6.563029 7.002698 6.524749 7.535613 2.591920 0.000000 4.272761 4.924867 4.740094 2.639177 5.457572 6.076081 6.346041 7.166312 7.879273 8.547709 8.751297 5.707190 4.018534 2.184066 1.097744 3.445957 3.452970 2.174663 3.903250 4.734983 6.423913 6.258256 7.274296 7.073218 8.267457 8.171625 8.869073 9.334230 8.756990 9.799507 4.623889 2.336830 0.000000 5.106338 2.232414 4.186945 2.748672 4.954708 5.029493 5.773788 6.282347 6.885226 7.326362 7.839820 5.150776 2.761807 2.175432 3.437048 1.091659 3.465841 3.917421 2.183997 4.742057 4.557648 6.415228 6.132992 6.866259 7.558964 6.574324 7.078088 8.240937 8.387474 8.668060 5.594133 3.759876 4.346095 0.000000 6.691505 6.450950 6.923746 4.595121 7.177549 8.229522 8.525953 9.411531 9.996849 10.759190 10.991490 7.683015 5.898265 3.441575 2.167808 3.922369 2.178154 1.096611 3.424711 2.770662 8.366773 8.577767 9.428183 9.440073 10.359353 10.130363 10.940075 11.592669 11.098003 11.998574 7.034422 4.661715 2.489822 5.013937 0.000000 7.253846 4.732055 6.560925 4.657775 6.810956 7.496565 8.116599 8.763249 9.243203 9.825026 10.289614 7.287067 5.128061 3.430573 3.902781 2.161608 2.176278 3.422657 1.097292 2.759609 7.043956 8.699233 8.583467 9.290917 9.813144 8.902859 9.554930 10.739621 10.816906 11.103801 7.707388 5.512659 5.000508 2.500190 4.336616 0.000000 8.861253 7.094474 8.510776 6.302193 8.865997 9.674644 10.261310 10.881020 11.545998 12.104861 12.568250 9.406521 7.169315 4.898215 4.542590 4.198624 2.182345 3.336032 2.845434 1.106076 9.408991 10.650577 10.668699 11.229904 12.062430 11.348597 11.965758 12.968324 12.954726 13.466828 9.190013 6.887088 5.458066 4.946565 3.605636 2.745295 0.000000 8.696339 7.580370 8.630089 6.283654 8.692572 9.858548 10.251154 11.102944 11.621450 12.380767 12.691762 9.313677 7.387522 4.899106 4.077972 4.654400 2.180397 2.671184 3.473847 1.103892 9.765078 10.489260 11.018410 11.303710 12.021664 11.562817 12.383327 13.256344 12.949428 13.636996 9.058253 6.638888 4.758753 5.619539 2.421622 3.826155 1.785439 0.000000 8.839527 7.125156 8.542624 6.288418 8.133008 9.591874 9.918945 10.943911 11.150793 12.077131 12.329233 8.863439 7.181710 4.886696 4.475826 4.249038 2.180871 3.252844 2.928324 1.106978 9.331697 10.320451 10.904494 11.291827 11.523983 10.944087 11.950918 13.024877 12.712096 13.189094 9.336912 6.832774 5.361932 5.022559 3.472614 2.902808 1.779229 1.783451 0.000000 C15H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,11,10,9,8,18,19,15,16,12,17,7,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,13.3,15.3,16.1,19.1/rA:39OO1NNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s6;s6;s7;s8;s9s10;s5s7;s2s3s4;s4;s14;s14;;s15s17;s16s17;s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9609549 0.1390526 0.1361805 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= 12561 NPrTT= 64023 LenC2= 10621 LenP2D= 33751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -896.081624922992 -895.768390065288 0.313234857704 -896.271515964403 -0.503125899115 -896.332343373148 -0.060827408745 -896.475789687373 -0.143446314225 -896.493667631680 -0.017877944307 -896.496672042092 -0.003004410412 -896.497560254312 -0.000888212219 -896.497657101586 -0.000096847274 -896.497660032547 -0.000002930962 -896.497646387266 0.000013645281 -896.497649433383 -0.000003046117 -896.497646867301 0.000002566082 -896.497650165100 -0.000003297799 -896.497650271766 -0.000000106666 -896.497650272928 -0.000000001162 -896.497650272955 -0.000000000027 -896.497650272989 -0.000000000034 -896.497650273028 -0.000000000040 -896.497650273 19 8.919913658716e+02 -5.085153394315e+03 1.798586626482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.32D+02 1.37D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.65D+02 2.66D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.89D-01 7.99D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.81D-04 1.52D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.83D-08 4.56D-05. 7 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.24D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.90D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.574 -22.746 132.285 -1.415 -5.922 161.756 423.748 -58.052 218.943 -2.737 -23.158 351.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3959.900S Thu Mar 1 21:04:44 2018 -18.83177 -18.73969 -14.07658 -14.03728 -14.00858 -10.03177 -9.96030 -9.95142 -9.94710 -9.94131 -9.91728 -9.91231 -9.90969 -9.90913 -9.90507 -9.90212 -9.89859 -9.89446 -9.89116 -9.88556 -1.01154 -0.95639 -0.86460 -0.83438 -0.81614 -0.77183 -0.76097 -0.70652 -0.70042 -0.67864 -0.66855 -0.62513 -0.59469 -0.57573 -0.56034 -0.54361 -0.53231 -0.51578 -0.50394 -0.49298 -0.47261 -0.45519 -0.42852 -0.42045 -0.41355 -0.41156 -0.40149 -0.38992 -0.37813 -0.37644 -0.37068 -0.36693 -0.36564 -0.36155 -0.35769 -0.33827 -0.33208 -0.32496 -0.31817 -0.31284 -0.30850 -0.30188 -0.29913 -0.29239 -0.29155 -0.28641 -0.28192 -0.27903 -0.25931 -0.22151 -0.21815 -0.21527 -0.18333 -0.03932 -0.03035 -0.02667 -0.01084 -0.00585 0.01454 0.03672 0.06823 0.07464 0.08528 0.08641 0.09793 0.10229 0.10781 0.11052 0.11701 0.12224 0.13029 0.13362 0.14135 0.14964 0.15730 0.15822 0.16192 0.16654 0.17109 0.17455 0.17788 0.18477 0.18522 0.18704 0.19007 0.19798 0.20201 0.21448 0.22531 0.23366 0.24491 0.24978 0.25564 0.26068 0.26320 0.27431 0.27518 0.28412 0.28593 0.29341 0.30069 0.30500 0.31439 0.32463 0.33232 0.33563 0.34320 0.34844 0.35357 0.35854 0.36653 0.36833 0.37466 0.38390 0.38878 0.39753 0.40291 0.40823 0.41341 0.41419 0.42181 0.42885 0.43478 0.44128 0.44659 0.45146 0.46310 0.48224 0.48608 0.49388 0.50215 0.50301 0.51390 0.52186 0.53014 0.55200 0.56724 0.59060 0.59981 0.61668 0.63536 0.63847 0.64846 0.65225 0.65534 0.66889 0.69664 0.72966 0.73541 0.74700 0.75412 0.76292 0.78451 0.80635 0.83303 0.84339 0.85670 0.86491 0.87513 0.89372 0.90156 0.90413 0.91313 0.93191 0.94236 0.95017 0.96739 0.97501 0.98119 0.99802 1.00979 1.03596 1.04903 1.07297 1.07468 1.07916 1.09858 1.10659 1.11669 1.12465 1.13348 1.16864 1.17759 1.20419 1.20935 1.23213 1.27493 1.29681 1.31198 1.36436 1.39018 1.41922 1.44755 1.45447 1.47174 1.51925 1.66058 1.72300 22.30730 22.40522 22.44566 22.54990 22.55438 22.57554 22.58413 22.61504 22.62078 22.65844 22.66302 22.66655 22.67107 22.71476 22.79030 31.47696 31.50908 31.52640 41.43406 41.55762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.443966 -0.276371 -0.192627 -0.478092 -0.011569 -0.090951 -0.041684 -0.443479 -0.449116 -0.394855 -0.401521 -0.221078 0.257238 0.494927 -0.449560 -0.340528 0.452083 -0.400004 -0.356719 -0.811258 0.278701 0.256167 0.229778 0.192354 0.225146 0.221366 0.207886 0.209371 0.198640 0.213705 0.377944 0.335256 0.218466 0.298570 0.228033 0.227386 0.227003 0.220615 0.232741 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 O O N N N C C C C C C C C C C C C C C C -0.066022 -0.276371 -0.192627 -0.142836 -0.011569 0.187750 0.214483 -0.021346 -0.002604 0.022402 0.010824 -0.221078 0.257238 0.494927 -0.231094 -0.041958 0.452083 -0.171971 -0.129333 -0.130898 0.00000 1.41926440e+00 -1.51780982e+00 1.04451201e+00 2.83573859e+02 -2.27463008e+01 1.32285213e+02 -1.41546915e+00 -5.92227013e+00 1.61756090e+02 -6.0715 -0.0005 -0.0005 -0.0001 2.4251 3.5602 23.4803 30.3324 41.8182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4457 30.3022 41.8157 43.8554 70.6999 81.7190 91.0439 117.8742 135.4055 172.2090 177.4663 200.9022 224.4027 248.7577 278.1353 301.1089 326.3597 338.0417 358.6790 372.7152 399.5753 408.7598 415.4800 441.0954 469.3223 497.7008 517.4246 529.9771 536.1338 547.6222 635.9375 660.6842 678.4340 716.7587 735.5825 754.0833 773.8778 797.8062 822.9560 838.9541 846.1590 851.5184 855.0690 884.1628 925.6061 941.4698 951.8059 980.4129 983.6300 991.0983 1009.6785 1031.3752 1042.0706 1047.6845 1056.9397 1088.9283 1108.9244 1118.5480 1129.1463 1139.5072 1189.6157 1193.0228 1201.2210 1224.2340 1235.2994 1244.4997 1263.7027 1267.9126 1275.8704 1293.9254 1309.8678 1311.7950 1318.4121 1339.3648 1342.1796 1347.3290 1351.2573 1372.5618 1397.6515 1414.2838 1463.1184 1465.2358 1470.2610 1471.0489 1474.2627 1475.6448 1507.2015 1522.0309 1594.8463 1626.4632 1633.7313 2190.1404 2969.1075 2973.3613 2973.4989 2979.3884 2986.7079 2996.3892 3032.9195 3041.2118 3045.2852 3051.2740 3056.3208 3062.2569 3080.0876 3109.2149 3122.9858 3137.0338 3189.5931 3491.2798 3515.9172 5.3120 4.5030 1.7062 1.7302 4.5234 5.8799 4.1350 7.7661 3.6920 4.5443 4.8135 4.9813 3.3974 3.1689 3.9115 5.1747 2.4324 3.0332 4.5654 3.6056 2.3657 2.9275 1.6571 3.6096 2.4880 4.2439 2.5215 3.6907 6.6369 5.5888 6.8652 3.6608 4.7098 2.9493 1.4736 3.2021 2.7041 3.1602 1.4824 2.6867 2.7162 1.2990 2.5860 1.6987 2.0174 1.3577 2.4582 2.6517 1.3535 1.8765 2.9324 2.3898 2.3166 1.5363 1.4119 3.3131 2.3263 2.3204 1.3018 2.2016 2.2570 1.1230 1.4830 2.6010 1.3282 1.3731 1.2478 2.4372 1.2239 1.2593 1.2951 1.3436 1.3682 1.3821 1.4207 1.5112 1.4986 5.2710 1.2362 3.5580 1.0873 1.0856 1.0823 1.0492 1.1281 1.0922 2.0558 2.7331 4.8770 7.1572 7.6848 12.5641 1.0654 1.0628 1.0397 1.0613 1.0771 1.0661 1.0847 1.0951 1.0996 1.0973 1.0995 1.1028 1.0988 1.0876 1.0908 1.0964 1.0943 1.0753 1.0683 0.0017 0.0024 0.0018 0.0020 0.0133 0.0231 0.0202 0.0636 0.0399 0.0794 0.0893 0.1185 0.1008 0.1155 0.1783 0.2764 0.1526 0.2042 0.3461 0.2951 0.2225 0.2882 0.1685 0.4138 0.3229 0.6194 0.3977 0.6108 1.1240 0.9875 1.6358 0.9415 1.2772 0.8927 0.4698 1.0728 0.9542 1.1851 0.5915 1.1142 1.1458 0.5549 1.1140 0.7824 1.0183 0.7090 1.3121 1.5017 0.7715 1.0860 1.7613 1.4978 1.4821 0.9936 0.9293 2.3146 1.6855 1.7105 0.9779 1.6843 1.8819 0.9418 1.2608 2.2968 1.1941 1.2530 1.1741 2.3085 1.1739 1.2422 1.3092 1.3622 1.4012 1.4607 1.5079 1.6163 1.6121 5.8507 1.4228 4.1931 1.3713 1.3732 1.3785 1.3377 1.4446 1.4013 2.7515 3.7304 7.3087 11.1553 12.0849 35.5080 5.5339 5.5358 5.4162 5.5505 5.6609 5.6396 5.8790 5.9673 6.0083 6.0194 6.0511 6.0932 6.1417 6.1948 6.2679 6.3570 6.5594 7.7223 7.7807 1.8849 1.1153 0.6593 0.7149 0.1644 5.7514 0.2432 2.6116 2.4618 4.4655 3.3159 3.5488 4.9341 2.6958 2.1722 10.6524 1.4949 5.9810 1.9150 1.4804 5.8766 0.0231 147.6336 1.6713 2.3662 6.9814 30.9037 3.4714 2.2502 14.0078 0.0741 8.9853 12.3051 2.8874 70.8442 11.4033 2.1844 20.0001 75.9735 3.3099 4.9200 19.6034 9.2191 6.1657 14.5095 4.4614 5.2315 12.6404 3.6550 6.2641 2.7036 4.0680 1.0991 12.2534 3.1201 15.2639 10.0812 78.7427 17.1505 8.9600 179.9349 7.0040 23.4240 0.2412 0.5938 5.0053 42.1669 3.9258 18.4123 10.9065 4.6995 7.0193 17.0660 3.7534 0.1036 7.6361 0.8270 99.3897 1.5304 40.1839 6.1650 10.4607 19.1221 13.7637 59.3593 4.8755 34.0434 691.0832 55.4525 178.1047 59.2889 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