Gaussian 09 GINC-KIMIK2027 CBGUSER 000259181 EM64L-G09RevD.01 21-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 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22333.inp" -scrdir="/scratch/" chk=000259181.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 000259181 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 14 44 4 5 12 10 11 33 6 25 26 7 27 28 8 11 9 14 10 15 13 16 17 29 30 31 32 18 20 19 21 34 23 35 22 36 19 37 38 24 39 22 40 41 24 42 43 1.3821 0.9865 1.505 1.5052 1.4915 1.4029 1.4127 0.999 1.491 1.114 1.118 1.5072 1.115 1.1167 1.4446 1.3879 1.4344 1.3868 1.4362 1.4077 1.4231 1.4343 1.4108 1.0742 1.099 1.1031 1.1027 1.4296 1.4323 1.4252 1.384 1.0923 1.3708 1.0934 1.3832 1.0834 1.3712 1.0904 1.0857 1.3708 1.0889 1.4203 1.0873 1.0892 1.4263 1.0892 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 5 10 10 11 2 2 2 6 6 25 2 2 2 7 7 27 4 4 8 5 5 9 6 6 10 7 7 13 3 3 8 3 3 6 2 2 2 30 30 31 9 9 18 1 1 7 8 8 21 9 9 23 10 10 22 13 13 19 14 14 18 13 13 24 15 15 22 17 17 21 16 16 24 20 20 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 44 5 12 12 11 33 33 6 25 26 25 26 26 7 27 28 27 28 28 8 11 11 9 14 14 10 15 15 13 16 16 8 17 17 6 29 29 30 31 32 31 32 32 18 20 20 7 19 19 21 34 34 23 35 35 22 36 36 19 37 37 18 38 38 24 39 39 22 40 40 21 41 41 24 42 42 23 43 43 111.6518 109.0012 111.2834 111.0952 108.3934 126.1717 125.4347 111.8229 112.6761 107.1438 110.0971 108.136 106.6865 111.3008 107.8048 112.5998 108.8652 109.6101 106.4664 126.8196 125.6494 107.4801 122.2567 119.7722 117.9582 107.0682 133.8253 119.1023 119.5038 122.1781 118.318 107.6455 130.371 121.9833 109.4113 121.2652 129.3234 114.7681 109.0692 108.6314 108.6276 108.3193 107.1637 119.9403 119.5456 120.5141 116.7186 120.0914 123.1881 118.7432 119.1949 122.0557 120.8815 118.4463 120.6584 117.0614 121.0235 121.9151 120.7012 118.7451 120.5537 118.7012 119.7371 121.5617 120.6316 118.5248 120.8436 121.39 120.0764 118.5328 121.7151 119.8202 118.4645 120.6009 120.7512 118.6474 120.0187 121.1362 118.8448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 44 44 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 11 11 33 33 10 10 33 33 2 2 25 25 26 26 2 2 27 27 28 28 4 4 11 11 4 4 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 10 10 7 7 16 16 7 7 13 13 3 3 8 8 9 9 20 20 9 9 18 18 1 1 7 7 8 8 34 34 9 9 35 35 10 10 36 36 13 13 37 37 13 13 39 39 15 15 40 40 16 16 42 42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 14 14 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 19 19 19 19 24 24 24 24 22 22 22 22 24 24 24 24 7 19 6 25 26 6 25 26 7 27 28 7 27 28 30 31 32 30 31 32 8 17 8 17 6 29 6 29 8 11 8 11 8 11 9 14 9 14 9 14 10 15 10 15 3 29 3 29 13 16 13 16 1 19 1 19 3 17 3 17 21 34 21 34 18 20 18 20 23 35 23 35 22 36 22 36 19 37 19 37 24 39 24 39 18 38 18 38 22 40 22 40 24 42 24 42 21 41 21 41 14 38 14 38 23 43 23 43 17 41 17 41 20 43 20 43 178.9609 -0.5648 -175.8527 59.5047 -57.5312 61.282 -63.3606 179.6035 176.3342 57.0114 -60.128 -60.6878 179.9894 62.85 64.033 -58.0868 -174.5774 -57.6216 -179.7414 63.768 -0.039 -179.8879 -179.8591 0.2921 -0.2172 179.8936 179.6045 -0.2846 42.9183 -140.0056 168.9847 -13.9393 -74.8105 102.2656 -64.3116 117.0214 54.3774 -124.2897 170.4639 -8.2031 177.1102 -3.6701 -0.3991 178.8206 -177.1645 2.713 0.3819 -179.7407 -177.6537 2.2295 1.0363 -179.0804 -1.4858 178.0238 179.7904 -0.7 0.2678 -179.8679 -179.0879 0.7763 -179.8767 -0.7637 -0.7304 178.3827 -0.8059 179.2572 179.3063 -0.6305 -179.2925 2.0495 0.5921 -178.066 179.5394 -0.3822 -0.2909 179.7876 0.1979 -179.7694 -179.8659 0.1668 0.1965 -179.8332 -179.74 0.2303 179.5939 -0.4066 0.1001 -179.9003 0.2428 179.9195 -178.8437 0.8331 -0.1099 -179.8726 178.5185 -1.2442 -0.2207 179.969 179.7001 -0.1102 0.1623 -179.8372 -179.871 0.1295 0.2963 -179.9265 -179.6732 0.104 0.2513 -179.9359 -179.4302 0.3825 -0.3439 179.8738 179.4238 -0.3585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14734 LenP2D= 46534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.06D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00475 0.00561 0.00651 0.01015 0.01401 0.01429 0.01569 0.01685 0.01703 0.01718 0.01756 0.01766 0.01826 0.01900 0.01926 0.01940 0.01952 0.01959 0.01975 0.02001 0.02040 0.02051 0.02068 0.02078 0.02098 0.02105 0.02132 0.02145 0.02169 0.02192 0.02218 0.02284 0.02413 0.04084 0.04863 0.05519 0.06326 0.06617 0.06967 0.07237 0.10075 0.10250 0.13181 0.13481 0.13737 0.15414 0.15785 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16037 0.16042 0.16182 0.17555 0.18462 0.21708 0.21964 0.22013 0.22363 0.22515 0.22542 0.22858 0.22937 0.24136 0.24344 0.24472 0.24695 0.24947 0.24987 0.26428 0.27076 0.28584 0.31653 0.31846 0.32005 0.32107 0.32185 0.32791 0.33062 0.33412 0.33456 0.33693 0.34248 0.34444 0.34754 0.34790 0.34897 0.34927 0.34993 0.35090 0.35148 0.35199 0.35490 0.35650 0.36274 0.36664 0.37534 0.38464 0.39123 0.39438 0.39999 0.41137 0.41336 0.41452 0.42059 0.42232 0.43066 0.43694 0.46301 0.47072 0.47105 0.47609 0.48065 0.48687 0.48928 0.49820 0.49913 0.50681 RFO step: Lambda=-8.27646322D-08. 1 2 0.00077857 0.00000086 0.00000022 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67025 1.86873 2.81527 2.82458 2.79511 2.64732 2.65161 1.92197 2.84941 2.12145 2.09866 2.87215 2.09501 2.10529 2.75113 2.63488 2.72867 2.65335 2.72344 2.68585 2.74264 2.71535 2.66967 2.05760 2.11348 2.08322 2.08436 2.70645 2.70943 2.70592 2.66132 2.06753 2.63996 2.06556 2.66431 2.07125 2.63048 2.07132 2.07542 2.63746 2.07287 2.69694 2.07095 2.07118 2.70417 2.07103 2.07019 1.92673 1.92203 1.96970 1.95893 1.90407 2.18992 2.18917 1.98454 1.94865 1.85771 1.89806 1.91385 1.85629 1.97925 1.86690 1.93980 1.90574 1.89876 1.86989 2.23094 2.18975 1.86025 2.11950 2.10143 2.06179 1.87380 2.33408 2.07515 2.09714 2.12718 2.05885 1.86995 2.27527 2.13796 1.91668 2.11296 2.25352 1.96717 1.90907 1.90907 1.89588 1.88758 1.89366 2.07836 2.08935 2.11546 2.05912 2.09278 2.13129 2.07422 2.09038 2.11815 2.11306 2.07314 2.09672 2.04783 2.12497 2.11038 2.10462 2.08025 2.09831 2.09315 2.08872 2.10132 2.10923 2.07213 2.10183 2.11630 2.08813 2.07871 2.11477 2.08399 2.08439 2.10686 2.09103 2.08527 2.08899 2.10213 2.09207 3.13842 -0.00431 -3.03274 1.09488 -0.92377 1.04628 -1.10928 -3.12792 2.95782 0.85589 -1.17974 -1.11516 3.06610 1.03047 1.11023 -1.00072 -3.07252 -1.07404 3.09819 1.02639 0.00309 -3.13714 3.13740 -0.00283 -0.00666 -3.14144 -3.14097 0.00743 0.85126 -2.37214 3.03412 -0.18928 -1.22593 1.83385 -1.21560 1.95955 0.86419 -2.24385 2.89950 -0.20854 3.06676 -0.09423 -0.00533 3.11686 -3.06685 0.06722 0.00734 3.14141 -3.10507 0.02909 0.00371 3.13787 -0.03398 3.10878 3.14008 -0.00035 0.00139 -3.14143 -3.12418 0.01618 -3.13728 -0.02662 -0.01684 3.09382 -0.00512 3.13035 -3.13956 -0.00410 -3.12507 0.04170 0.00924 -3.10717 3.13592 -0.00239 -0.00413 3.14075 0.00314 -3.14045 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0.00001 -0.00016 -0.00001 -0.00018 -0.00018 -0.00009 -0.00005 0.00003 0.00004 0.00018 0.00005 0.00019 -0.00006 0.00004 -0.00007 0.00004 0.00003 0.00001 -0.00007 -0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00015 0.00007 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 -0.00017 -0.00015 0.00003 -0.00003 -0.00008 -0.00013 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00007 0.00010 0.00015 -0.00007 -0.00001 -0.00010 -0.00003 -0.00006 -0.00006 0.00001 0.00008 0.00001 0.00008 -0.00009 0.00003 -0.00006 0.00007 0.00006 -0.00001 -0.00003 0.00010 -0.00004 0.00003 -0.00004 0.00002 0.00004 0.00006 0.00009 0.00002 -0.00001 0.00004 0.00006 0.00008 0.00004 0.00003 0.00003 0.00001 0.00002 0.00006 0.00003 0.00001 0.00007 0.00003 0.00003 0.00009 0.00002 0.00002 0.00009 0.00003 0.00002 0.00010 -0.00001 -0.00007 0.00018 0.00002 0.00004 -0.00006 -0.00007 0.00001 -0.00008 -0.00003 0.00012 0.00006 0.00008 -0.00015 0.00014 -0.00010 0.00007 -0.00005 -0.00008 0.00012 -0.00003 -0.00012 0.00009 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00006 0.00007 -0.00011 -0.00003 0.00005 0.00006 0.00007 -0.00004 0.00002 0.00005 -0.00007 0.00016 -0.00006 -0.00010 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00004 -0.00005 0.00009 0.00006 -0.00015 0.00009 -0.00003 -0.00010 0.00013 0.00001 0.00005 -0.00005 -0.00002 0.00007 -0.00005 0.00003 0.00006 -0.00009 -0.00003 0.00013 -0.00010 0.00030 0.00034 -0.00118 -0.00110 -0.00113 -0.00135 -0.00127 -0.00131 -0.00086 -0.00068 -0.00061 -0.00083 -0.00065 -0.00057 0.00046 0.00048 0.00051 0.00039 0.00041 0.00044 -0.00057 -0.00031 -0.00043 -0.00017 0.00046 0.00034 0.00032 0.00021 0.00054 0.00080 0.00048 0.00074 0.00061 0.00087 0.00098 0.00086 0.00078 0.00066 0.00070 0.00058 0.00003 0.00022 -0.00020 0.00000 -0.00036 -0.00024 -0.00015 -0.00003 -0.00020 -0.00004 -0.00008 0.00009 0.00020 0.00015 0.00008 0.00004 0.00047 0.00023 0.00031 0.00007 -0.00028 -0.00023 -0.00007 -0.00002 0.00007 0.00006 -0.00009 -0.00009 -0.00005 -0.00021 0.00011 -0.00005 -0.00035 -0.00020 -0.00005 0.00010 -0.00002 0.00013 -0.00002 0.00014 0.00002 0.00007 0.00002 0.00007 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00006 -0.00011 0.00010 0.00006 0.00003 0.00009 -0.00012 -0.00006 -0.00002 0.00000 -0.00017 -0.00016 0.00003 -0.00006 -0.00002 -0.00011 -0.00003 -0.00009 -0.00001 -0.00006 -0.00001 0.00008 0.00003 0.00013 2.67018 1.86872 2.81517 2.82455 2.79505 2.64726 2.65162 1.92205 2.84943 2.12153 2.09857 2.87218 2.09495 2.10536 2.75119 2.63487 2.72864 2.65344 2.72340 2.68588 2.74260 2.71537 2.66971 2.05766 2.11357 2.08325 2.08435 2.70649 2.70949 2.70600 2.66136 2.06756 2.63998 2.06558 2.66432 2.07131 2.63051 2.07133 2.07549 2.63748 2.07290 2.69703 2.07097 2.07121 2.70426 2.07106 2.07021 1.92684 1.92201 1.96963 1.95911 1.90408 2.18997 2.18911 1.98447 1.94866 1.85762 1.89803 1.91397 1.85635 1.97933 1.86675 1.93994 1.90564 1.89883 1.86984 2.23087 2.18987 1.86022 2.11937 2.10151 2.06184 1.87380 2.33408 2.07516 2.09716 2.12715 2.05885 1.86997 2.27522 2.13800 1.91668 2.11289 2.25359 1.96707 1.90904 1.90912 1.89594 1.88765 1.89362 2.07838 2.08940 2.11539 2.05928 2.09272 2.13119 2.07420 2.09040 2.11816 2.11303 2.07318 2.09670 2.04781 2.12491 2.11046 2.10459 2.08020 2.09840 2.09321 2.08857 2.10140 2.10919 2.07203 2.10196 2.11631 2.08817 2.07866 2.11475 2.08406 2.08435 2.10690 2.09109 2.08518 2.08896 2.10226 2.09197 3.13872 -0.00397 -3.03392 1.09378 -0.92490 1.04493 -1.11055 -3.12923 2.95696 0.85521 -1.18035 -1.11598 3.06545 1.02989 1.11069 -1.00025 -3.07201 -1.07365 3.09860 1.02683 0.00252 -3.13744 3.13696 -0.00300 -0.00620 -3.14110 -3.14065 0.00764 0.85180 -2.37134 3.03461 -0.18854 -1.22532 1.83472 -1.21462 1.96041 0.86497 -2.24320 2.90020 -0.20797 3.06679 -0.09401 -0.00553 3.11685 -3.06721 0.06698 0.00719 3.14138 -3.10526 0.02905 0.00364 3.13795 -0.03378 3.10894 3.14016 -0.00031 0.00187 -3.14120 -3.12387 0.01625 -3.13756 -0.02685 -0.01691 3.09380 -0.00505 3.13041 -3.13964 -0.00419 -3.12512 0.04150 0.00935 -3.10722 3.13557 -0.00259 -0.00418 3.14084 0.00312 -3.14032 -3.13225 0.00750 -0.00203 -3.14112 3.13329 -0.00580 3.14111 0.00062 -0.00162 3.14107 0.00644 3.13738 -3.10376 0.02718 -0.00832 3.13973 3.10791 -0.02722 -0.00686 -3.14038 3.13132 -0.00219 0.00017 3.14065 -3.13956 0.00092 0.00330 -3.14043 -3.14083 -0.00138 0.00584 3.13935 -3.12516 0.00835 0.00185 -3.13762 3.13700 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.003197 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611117e-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 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 14 44 4 5 12 10 11 33 6 25 26 7 27 28 8 11 9 14 10 15 13 16 17 29 30 31 32 18 20 19 21 34 23 35 22 36 19 37 38 24 39 22 40 41 24 42 43 1.413 0.9889 1.4898 1.4947 1.4791 1.4009 1.4032 1.0171 1.5078 1.1226 1.1106 1.5199 1.1086 1.1141 1.4558 1.3943 1.4439 1.4041 1.4412 1.4213 1.4513 1.4369 1.4127 1.0888 1.1184 1.1024 1.103 1.4322 1.4338 1.4319 1.4083 1.0941 1.397 1.093 1.4099 1.0961 1.392 1.0961 1.0983 1.3957 1.0969 1.4272 1.0959 1.096 1.431 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 5 10 10 11 2 2 2 6 6 25 2 2 2 7 7 27 4 4 8 5 5 9 6 6 10 7 7 13 3 3 8 3 3 6 2 2 2 30 30 31 9 9 18 1 1 7 8 8 21 9 9 23 10 10 22 13 13 19 14 14 18 13 13 24 15 15 22 17 17 21 16 16 24 20 20 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 44 5 12 12 11 33 33 6 25 26 25 26 26 7 27 28 27 28 28 8 11 11 9 14 14 10 15 15 13 16 16 8 17 17 6 29 29 30 31 32 31 32 32 18 20 20 7 19 19 21 34 34 23 35 35 22 36 36 19 37 37 18 38 38 24 39 39 22 40 40 21 41 41 24 42 42 23 43 43 110.3936 110.124 112.8553 112.2385 109.095 125.4734 125.4302 113.7058 111.6493 106.4387 108.7507 109.6557 106.3573 113.4028 106.9653 111.1424 109.1909 108.7909 107.137 127.8236 125.4634 106.5843 121.4381 120.4029 118.1321 107.3608 133.733 118.8976 120.1573 121.8782 117.9633 107.1405 130.3634 122.496 109.8177 121.0635 129.1174 112.7108 109.3814 109.3816 108.626 108.1505 108.4986 119.0814 119.711 121.2067 117.9789 119.9072 122.1139 118.8442 119.7701 121.3613 121.0693 118.7819 120.133 117.3319 121.7517 120.9161 120.5861 119.1893 120.2244 119.9287 119.6748 120.3965 120.8498 118.724 120.426 121.2551 119.6408 119.1014 121.1673 119.4041 119.427 120.7144 119.8073 119.4772 119.6901 120.4429 119.8669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 44 44 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 11 11 33 33 10 10 33 33 2 2 25 25 26 26 2 2 27 27 28 28 4 4 11 11 4 4 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 10 10 7 7 16 16 7 7 13 13 3 3 8 8 9 9 20 20 9 9 18 18 1 1 7 7 8 8 34 34 9 9 35 35 10 10 36 36 13 13 37 37 13 13 39 39 15 15 40 40 16 16 42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 14 14 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 19 19 19 19 24 24 24 24 22 22 22 22 24 24 24 7 19 6 25 26 6 25 26 7 27 28 7 27 28 30 31 32 30 31 32 8 17 8 17 6 29 6 29 8 11 8 11 8 11 9 14 9 14 9 14 10 15 10 15 3 29 3 29 13 16 13 16 1 19 1 19 3 17 3 17 21 34 21 34 18 20 18 20 23 35 23 35 22 36 22 36 19 37 19 37 24 39 24 39 18 38 18 38 22 40 22 40 24 42 24 42 21 41 21 41 14 38 14 38 23 43 23 43 17 41 17 41 20 43 20 179.8183 -0.2469 -173.7634 62.7319 -52.9279 59.9476 -63.5571 -179.2169 169.4707 49.0389 -67.5941 -63.8938 175.6744 59.0414 63.6112 -57.3373 -176.0427 -61.5382 177.5133 58.8079 0.177 -179.7448 179.7596 -0.1623 -0.3817 -179.9914 -179.9645 0.4259 48.7733 -135.9139 173.8424 -10.8448 -70.2408 105.072 -69.6486 112.2737 49.5143 -128.5633 166.129 -11.9486 175.7126 -5.3993 -0.3052 178.5829 -175.7177 3.8513 0.4205 179.9896 -177.9072 1.6666 0.2127 179.7866 -1.9467 178.1201 179.9132 -0.0201 0.0799 -179.9907 -179.0025 0.9269 -179.753 -1.525 -0.9651 177.2628 -0.2931 179.3556 -179.8834 -0.2347 -179.0535 2.3894 0.5292 -178.0278 179.6748 -0.1369 -0.2367 179.9516 0.1799 -179.9348 -179.4634 0.422 -0.1175 -179.977 179.5235 -0.336 179.9744 0.0382 -0.0936 179.9702 0.3663 179.7575 -177.8324 1.5588 -0.4733 179.8994 178.0644 -1.5629 -0.3949 -179.9352 179.4184 -0.1218 0.0105 179.9463 -179.8737 0.0621 0.1874 -179.9299 -179.9555 -0.0727 0.3364 179.8765 -179.058 0.4821 0.1066 -179.7768 179.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789540 0.000000 8.067178 4.684522 0.000000 4.760687 1.504981 3.728419 0.000000 2.757830 1.505190 6.053781 2.450646 0.000000 6.002658 2.481173 2.285912 1.490966 3.790716 0.000000 2.357357 2.487052 7.161775 3.801349 1.507190 4.963069 0.000000 6.799608 3.070315 2.291822 2.625128 4.494243 1.444569 5.388795 0.000000 3.666575 3.148481 7.574235 4.509934 2.576180 5.457672 1.434376 5.526132 0.000000 8.026963 4.400879 1.402915 3.768094 5.847125 2.316770 6.770067 1.436224 6.927380 0.000000 6.904020 3.716744 1.412708 2.561538 4.947491 1.387932 6.183785 2.284210 6.790693 2.283562 0.000000 3.656520 1.491491 4.756015 2.473673 2.471065 2.960043 2.949670 3.457659 3.690708 4.548477 3.908068 0.000000 4.167526 4.471616 8.832455 5.889397 3.867167 6.786571 2.468483 6.760016 1.423146 8.120372 8.105341 4.740439 0.000000 1.382109 3.531510 8.105749 4.788945 2.504149 5.971429 1.386838 6.508528 2.417846 7.826745 7.068586 3.549150 2.785558 0.000000 6.866827 3.213999 3.615447 3.318413 4.515444 2.623875 5.086019 1.407711 4.861400 2.451748 3.676513 3.693708 5.976314 6.296932 0.000000 4.868054 3.151223 7.030320 4.285334 3.003650 5.018484 2.511201 4.830407 1.434347 6.222120 6.404766 4.007391 2.453431 3.749922 3.958068 0.000000 9.137822 5.498614 2.553887 5.057192 6.952877 3.666411 7.713731 2.489851 7.659066 1.410752 3.669485 5.583669 8.740282 8.802089 2.868371 6.824822 0.000000 3.669134 5.128010 9.611771 6.563782 4.348915 7.553770 2.843122 7.694141 2.469798 9.029492 8.790282 5.130456 1.429588 2.405855 7.061963 3.767368 9.731823 0.000000 2.432402 4.766509 9.301724 6.119856 3.840872 7.218642 2.473520 7.597957 2.840453 8.911525 8.349126 4.644101 2.434208 1.425184 7.209040 4.273690 9.769230 1.371153 0.000000 5.599717 5.465863 9.504328 6.835338 5.042846 7.576235 3.776709 7.308276 2.467173 8.622238 8.931751 5.794968 1.432255 4.217800 6.300385 2.809900 9.046087 2.484825 3.739472 0.000000 8.100286 4.553565 4.153526 4.680609 5.833208 3.812431 6.248006 2.402248 5.820021 2.772136 4.618166 4.865495 6.763754 7.438112 1.383977 4.811318 2.448743 7.910589 8.213454 6.843064 0.000000 9.143207 5.529514 3.740056 5.394018 6.917283 4.214339 7.461966 2.800814 7.156222 2.383089 4.612711 5.687389 8.117337 8.605032 2.445508 6.200620 1.383233 9.207744 9.433076 8.227924 1.420344 0.000000 6.084633 4.418111 7.846769 5.485886 4.374129 6.025277 3.759660 5.567267 2.440272 6.862501 7.403126 5.174833 2.814098 4.857733 4.441227 1.370828 7.221509 4.243668 5.083121 2.422716 4.945774 6.365080 0.000000 6.400148 5.448248 9.076679 6.672907 5.243723 7.259319 4.267194 6.804394 2.833082 8.075995 8.632944 5.977189 2.435391 5.053021 5.652578 2.429815 8.371709 3.738105 4.869153 1.370794 6.042192 7.442800 1.426271 0.000000 4.550603 2.190579 4.059969 1.113994 2.734150 2.146017 4.160089 3.508775 5.132149 4.436834 2.696824 2.799415 6.468451 4.898543 4.368328 5.138953 5.806313 6.947949 6.296109 7.550607 5.707419 6.308045 6.413236 7.530484 0.000000 5.203562 2.122926 4.229564 1.117992 2.634026 2.123818 4.017611 3.022852 4.579710 4.184782 3.149800 3.418638 6.001851 5.133325 3.529984 4.151607 5.397207 6.797070 6.450337 6.853823 4.857695 5.641138 5.287781 6.563819 1.790561 0.000000 3.569166 2.129596 6.287482 2.639012 1.115001 4.009595 2.145138 4.674206 2.833342 6.047762 5.191127 3.419984 4.167350 3.244752 4.633923 2.908362 7.132196 4.827182 4.479396 5.184350 5.937163 7.055579 4.205252 5.201711 3.017435 2.327871 0.000000 2.242889 2.191935 6.335094 2.739315 1.116728 4.152747 2.156032 5.114406 3.479107 6.361829 5.089685 2.792236 4.618333 2.580129 5.370910 4.089757 7.575318 4.809070 4.001829 5.906296 6.722074 7.700319 5.456200 6.247254 2.548607 3.027001 1.787790 0.000000 6.980297 4.227033 2.173684 2.962558 5.265890 2.229328 6.587773 3.337945 7.368892 3.298808 1.074215 4.360750 8.691840 7.344621 4.711306 7.116036 4.643370 9.261605 8.679142 9.625211 5.690704 5.660358 8.204569 9.417626 2.673937 3.534538 5.520211 5.182484 0.000000 3.277833 2.192242 5.094758 2.824534 2.772268 3.428008 3.335288 4.217443 4.364855 5.165829 4.098104 1.099043 5.343541 3.584347 4.676722 4.888074 6.299472 5.483280 4.736626 6.531863 5.861589 6.570125 6.120917 6.859690 2.701704 3.828398 3.790615 2.637932 4.286862 0.000000 4.737819 2.125179 3.962686 2.694237 3.422953 2.572200 3.947565 2.814866 4.473224 3.698568 3.366004 1.103087 5.496800 4.608979 3.182924 4.541386 4.663342 5.989226 5.618851 6.392258 4.216581 4.850228 5.562105 6.423842 3.127312 3.702230 4.239769 3.792263 3.958207 1.788624 0.000000 3.449973 2.119319 5.663918 3.418857 2.730862 3.920906 2.596739 4.155056 3.133139 5.275370 4.937829 1.102747 3.945313 3.049069 4.052270 3.664218 6.138188 4.261656 3.894160 4.983249 5.082169 6.029203 4.725426 5.307827 3.817801 4.227639 3.727139 3.184508 5.446129 1.784885 1.775047 0.000000 8.908792 5.640728 0.999001 4.640723 6.991343 3.244252 8.117195 3.259706 8.560594 2.149544 2.151794 5.624363 9.808889 9.016842 4.530188 8.027027 2.918693 10.560977 10.217678 10.481872 4.904242 4.252692 8.825864 10.050582 4.844487 5.129266 7.232629 7.203612 2.551555 5.868393 4.794235 6.536527 0.000000 6.119081 2.644193 4.453537 3.118830 3.739495 2.942185 4.157400 2.162129 3.815759 3.441047 4.217474 3.338723 4.947384 5.423742 1.092289 2.866663 3.960479 6.081955 6.290530 5.285872 2.170977 3.446802 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8.608794 3.944858 9.900134 9.191618 5.421000 3.452055 2.194011 8.298442 5.380988 10.809266 2.165843 1.098264 4.659857 9.344528 10.538826 6.188840 5.893522 7.114899 7.307634 5.431669 4.692632 9.440325 5.450070 6.368860 4.605364 11.094132 7.398860 6.008379 11.806578 2.499452 0.000000 6.291252 6.586139 10.648094 7.897450 6.048038 8.687963 4.690209 8.459650 3.481840 9.785299 10.051966 6.930409 2.184168 4.899094 7.443112 3.932717 10.213979 2.715767 4.102393 1.096915 7.974868 9.369609 3.444853 2.168355 8.625016 7.818262 6.201853 6.829843 10.731816 7.681272 7.515683 6.114629 11.644601 6.411169 5.025405 11.279111 2.480124 4.810135 0.000000 8.597805 5.281851 5.271457 5.500087 6.374392 4.791437 6.590545 3.431777 5.964168 3.892987 5.692245 5.668121 6.733512 7.770064 2.170460 4.937492 3.452171 7.916587 8.373514 6.612940 1.095897 2.181539 4.808831 5.734496 6.577244 5.564640 6.404139 7.354385 6.774762 6.724733 5.114850 5.785922 6.025525 2.519896 4.577150 4.358207 8.624452 9.367596 7.454294 0.000000 10.292215 6.741250 4.698141 6.553721 8.067663 5.354493 8.560637 3.930393 8.185711 3.409693 5.680144 6.911890 9.061285 9.692912 3.453920 7.229811 2.169426 10.151749 10.437909 9.059658 2.185195 1.096023 7.258469 8.228755 7.466929 6.754698 8.141556 8.890032 6.720807 7.800479 6.064605 7.259002 5.073315 4.362766 6.686296 2.511177 10.899173 11.374281 9.897436 2.498662 0.000000 7.089363 5.010941 7.825599 5.686456 5.022434 6.117142 4.677826 5.579144 3.458349 6.814080 7.465140 5.996602 3.935626 5.887879 4.425387 2.162135 7.112194 5.367768 6.186732 3.431872 4.837108 6.221545 1.095944 2.189118 6.696421 5.230912 4.640291 6.113550 8.308562 6.983924 6.256009 5.802529 8.801148 3.507998 2.490643 8.167884 5.984622 7.267681 4.345176 4.344265 6.757756 0.000000 7.578443 6.587195 9.933539 7.615005 6.343267 8.164984 5.408708 7.648707 3.964872 8.890793 9.544447 7.255725 3.456397 6.187860 6.428454 3.444322 9.110329 4.661547 5.890108 2.167354 6.701989 8.093677 2.192977 1.095495 8.543870 7.320918 6.191725 7.348764 10.365572 8.202311 7.626308 6.697556 10.917399 5.470093 4.346179 10.156287 4.818476 6.819532 2.506252 6.005690 8.493234 2.515820 0.000000 0.988888 4.749937 9.024032 5.814200 3.821507 7.019473 3.245637 7.836809 4.428774 9.032853 7.868858 4.417121 4.683580 1.987063 7.909303 5.728737 10.142035 3.876375 2.491488 6.098186 9.136200 10.169877 6.896121 7.061082 5.610517 6.256830 4.646356 3.282765 7.892673 4.022642 5.447079 3.969628 9.847557 7.166593 5.958667 11.069342 4.591841 2.293562 6.563672 9.424601 11.126200 7.862521 8.112866 0.000000 0.4133501 0.1408084 0.1122170 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14652 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -995.260160171537 -995.355022534188 -0.094862362651 -995.532319547376 -0.177297013188 -994.866527127683 0.665792419694 -995.544690650398 -0.678163522716 -995.621882167960 -0.077191517561 -995.622726014062 -0.000843846103 -995.622843694056 -0.000117679993 -995.622855100722 -0.000011406666 -995.622837934333 0.000017166389 -995.622837951348 -0.000000017015 -995.622838449564 -0.000000498216 -995.622838584580 -0.000000135016 -995.622838610453 -0.000000025873 -995.622838612152 -0.000000001699 -995.622838612259 -0.000000000107 -995.622838612317 -0.000000000058 -995.622838612 17 9.913267193944e+02 -6.177359317152e+03 2.260260229911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.30715873e-02 1.12060188e+00 3.42408202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004002612 0.023419944 -0.000087347 0.002980463 0.016174484 -0.004573218 -0.022371985 -0.002547409 -0.004832761 -0.008211511 -0.008594399 -0.005211727 0.003965730 -0.004226312 -0.004744688 0.001950629 0.003740420 0.000890785 0.002118954 -0.005370233 -0.003700991 0.009259981 0.006366877 -0.001068476 0.010593421 0.003456838 -0.006292390 0.003587642 0.003374252 0.000058177 0.005990975 -0.011693312 0.005451387 -0.000052314 -0.015537093 0.001199353 -0.013223483 -0.006504482 0.008067152 -0.006421534 -0.002197289 0.002293662 -0.013533491 0.006964390 -0.006346328 0.008922744 0.018057197 -0.004970073 0.006838840 0.016791963 -0.003806072 -0.005484145 -0.014713060 0.001633791 0.006452513 0.007597576 -0.002889602 -0.009033106 0.012408776 0.006533234 0.003460429 -0.012982738 0.004788245 -0.007169672 -0.016602577 0.003585137 -0.003790271 -0.016949706 0.000143548 0.008196969 -0.014205089 -0.005972687 -0.000971204 0.003218424 0.000657126 -0.003332126 0.002555422 0.003724684 0.002586313 -0.000082663 0.003100888 0.001809570 -0.003022869 0.002176850 0.002503421 0.009773829 -0.002400330 -0.000328505 0.010408414 -0.002346139 0.000158834 0.000488328 -0.001063675 -0.000957122 0.000621781 0.000107436 0.016070063 0.003433347 0.002533943 -0.000272042 -0.000408843 0.001028429 -0.000829140 0.000532770 0.000153606 0.008262458 -0.001567635 0.002374135 -0.003282974 -0.001245598 0.001813009 -0.004977551 0.005445691 0.003513912 -0.004550640 -0.001442542 0.002522251 -0.003630730 -0.004533940 0.000752752 0.002436581 -0.003882813 0.001838224 0.003248459 -0.002524513 -0.002309038 -0.002208810 -0.004883710 0.000939650 -0.000765248 0.000888103 0.000734178 0.023419944 0.007007099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.631198828566 -995.631214579403 -0.000015750837 -995.631214510242 0.000000069161 -995.631214625735 -0.000000115493 -995.631214636166 -0.000000010431 -995.631214637730 -0.000000001563 -995.631214637797 -0.000000000067 -995.631214637826 -0.000000000029 -995.631214638 8 9.905449908630e+02 -6.128856654980e+03 2.236405293003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793615 -14.036567 -13.980263 -9.966356 -9.929244 -9.925255 -9.917074 -9.912751 -9.912698 -9.912509 -9.910624 -9.910035 -9.907748 -9.901061 -9.899746 -9.899399 -9.897218 -9.894467 -9.892669 -9.892448 -9.891936 -9.889503 -9.886084 -9.885447 -0.970480 -0.889713 -0.827771 -0.789516 -0.751423 -0.741324 -0.716398 -0.703278 -0.666344 -0.658346 -0.657110 -0.648506 -0.623395 -0.617426 -0.568120 -0.559580 -0.555418 -0.542868 -0.526510 -0.510615 -0.496044 -0.489742 -0.474316 -0.455648 -0.447508 -0.430386 -0.417586 -0.416974 -0.413371 -0.402459 -0.397122 -0.383241 -0.380199 -0.371231 -0.370426 -0.368018 -0.364686 -0.357352 -0.352836 -0.348345 -0.336747 -0.329943 -0.323559 -0.321639 -0.312548 -0.308439 -0.305960 -0.300664 -0.295889 -0.287305 -0.284857 -0.277963 -0.268824 -0.241645 -0.233141 -0.208593 -0.191905 -0.182255 -0.171622 -0.153310 -0.066719 -0.035284 -0.032682 -0.005593 -0.001602 0.028032 0.030294 0.053737 0.054886 0.085631 0.093272 0.103268 0.109766 0.114238 0.121276 0.124386 0.125776 0.131002 0.132951 0.137368 0.139850 0.148280 0.149762 0.153473 0.157156 0.160374 0.165604 0.169715 0.172196 0.178515 0.186311 0.192913 0.199827 0.204460 0.211514 0.217160 0.219751 0.227862 0.231612 0.238450 0.240220 0.243782 0.247066 0.252980 0.261870 0.265567 0.275467 0.278148 0.286806 0.292247 0.296459 0.300471 0.305733 0.310268 0.315410 0.324160 0.332477 0.339569 0.347627 0.350021 0.354492 0.359285 0.361302 0.367373 0.368295 0.370618 0.373509 0.376206 0.378686 0.384289 0.390592 0.393404 0.394755 0.398802 0.401650 0.407521 0.413691 0.414822 0.417520 0.421314 0.427271 0.429943 0.438426 0.441084 0.444088 0.446846 0.460972 0.467744 0.469268 0.480880 0.489965 0.496122 0.499493 0.512432 0.532072 0.533679 0.538833 0.550761 0.558251 0.573430 0.586220 0.587711 0.593166 0.599167 0.603272 0.608481 0.617522 0.625298 0.644769 0.648486 0.655171 0.690775 0.697281 0.700176 0.709102 0.721811 0.726309 0.741090 0.758584 0.778190 0.795061 0.820265 0.829589 0.832836 0.837695 0.855468 0.867302 0.888561 0.899400 0.904114 0.918299 0.929448 0.943034 0.957260 0.966346 0.972475 0.987049 0.989215 0.999724 1.006265 1.012813 1.028014 1.037229 1.063355 1.084017 1.088110 1.113100 1.124326 1.143215 1.154177 1.159226 1.167690 1.182432 1.187651 1.191352 1.224326 1.227421 1.243905 1.259847 1.261398 1.284217 1.286376 1.340427 1.364087 1.393190 1.421314 1.455934 1.465541 1.495192 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13230 0.85944 0.94698 0.90047 1.19592 0.99497 1.26334 0.42067 0.25119 0.47684 1.15945 0.83083 0.83475 0.75566 0.88214 1.21168 0.89993 0.08102 0.40364 0.02573 1.15912 0.83117 0.82540 0.72228 0.99725 0.99162 1.13425 0.16096 0.16407 0.42096 1.17431 0.81413 0.72750 0.68231 0.83563 0.92815 0.87847 0.07734 0.22423 0.14782 1.17428 0.81410 0.72387 0.70885 0.81099 0.94559 0.89403 0.02517 0.28900 0.14775 1.17429 0.81395 0.74458 0.38621 0.89897 0.88002 0.83809 -0.14335 -0.18442 0.18481 1.17431 0.81382 0.74644 0.41340 0.87626 0.90275 0.82581 -0.02072 -0.12503 0.16008 1.17431 0.81380 0.74722 0.49743 0.89443 0.90589 0.82270 -0.10539 -0.02136 0.18106 1.17436 0.81372 0.75127 0.50684 0.87658 0.91519 0.80840 -0.07791 -0.07128 0.10928 1.17433 0.81394 0.75915 0.31405 0.90767 0.84371 0.84007 -0.01108 -0.03183 0.17078 1.17435 0.81415 0.75063 0.53013 0.85512 0.91234 0.83079 0.11148 0.22378 0.25462 1.17427 0.81431 0.73224 0.70706 0.95775 0.90790 0.81702 0.22623 0.19255 0.11159 1.17433 0.81381 0.75266 0.44280 0.87817 0.91994 0.81669 -0.20951 -0.09278 0.07371 1.17445 0.81385 0.76880 0.38220 0.91056 0.76356 0.85482 0.03487 0.01474 0.15861 1.17437 0.81391 0.75179 0.57254 0.94834 0.89061 0.77349 0.18788 0.05781 0.22468 1.17436 0.81392 0.75339 0.56563 0.90050 0.91615 0.80046 0.18105 0.01719 0.24549 1.17433 0.81416 0.74498 0.53203 0.92748 0.89345 0.81110 0.16416 0.05861 0.23842 1.17438 0.81398 0.75229 0.56312 0.89025 0.91801 0.80414 0.17440 0.15761 0.21177 1.17432 0.81409 0.74314 0.54709 0.87265 0.93238 0.83009 0.12152 0.16112 0.22900 1.17438 0.81399 0.75169 0.55975 0.89250 0.91142 0.80887 0.21362 0.08310 0.23845 1.17439 0.81415 0.75099 0.52650 0.90548 0.91223 0.79115 0.01685 0.13467 0.23424 1.17442 0.81418 0.75333 0.52893 0.90639 0.90677 0.78752 0.00220 0.10655 0.24069 1.17441 0.81410 0.75348 0.53572 0.87508 0.93134 0.79887 0.09536 0.08008 0.20450 1.17440 0.81415 0.75264 0.53575 0.87174 0.93559 0.80130 0.05285 0.13961 0.17341 0.51120 0.30588 0.51391 0.26662 0.51435 0.26911 0.51051 0.24062 0.51528 0.21519 0.50893 0.30182 0.51242 0.23823 0.51366 0.24668 0.49460 0.20374 0.51319 0.21968 0.51562 0.21851 0.51530 0.26084 0.51559 0.24668 0.51364 0.27207 0.51655 0.24552 0.51636 0.26432 0.51649 0.26516 0.51621 0.25641 0.51630 0.25745 0.48494 0.15933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.442119 -0.084830 -0.407071 -0.489894 -0.533624 0.406862 0.232876 0.089896 0.193572 0.219209 -0.457403 -0.640913 0.430185 0.123560 -0.395426 -0.368146 -0.358719 -0.459957 -0.425409 -0.447765 -0.260637 -0.220964 -0.262924 -0.251451 0.182929 0.219467 0.216544 0.248870 0.269529 0.189244 0.249345 0.239659 0.301667 0.267136 0.265862 0.223859 0.237724 0.214286 0.237922 0.219328 0.218346 0.227384 0.226260 0.355728 0.00000 1.02515161e-01 9.94604226e-01 2.70876389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2606 2.5280 0.6885 2.6330 -106.2254 -124.6391 -143.2205 1.8886 -8.3047 1.5666 18.4696 0.0559 -18.5255 1.8886 -8.3047 1.5666 101.5430 2.2485 -0.7874 -34.5321 69.4848 63.2517 -13.0811 9.1497 20.3909 -30.9050 -7485.3573 -2712.4647 -641.1076 376.8686 -58.6722 181.6428 97.0332 141.8392 58.3960 -1691.7001 -1692.3615 -604.7747 -0.9405 -16.2246 77.6563 0 -995.6312146 8.497E-9 1.556E-5 13.7316722,0.0415656,-13.7732377,1.4040951,-6.1743181,1.1647438 C01 [X(C21H20N2O1)] 0.1025152 0.9946042 0.2708764 @ -0.000029013 -0.000014533 0.000001378 0.000005036 -0.000006688 -0.000016341 -0.000031574 -0.000015650 0.000032509 -0.000011284 -0.000037205 -0.000012562 -0.000007269 -0.000005617 -0.000016620 -0.000017228 0.000010296 -0.000001302 -0.000006905 -0.000049626 -0.000019737 0.000020595 0.000005188 0.000030165 -0.000019929 0.000012321 -0.000005921 -0.000012190 0.000004327 -0.000048708 0.000005620 -0.000011030 -0.000004472 0.000023894 -0.000038346 0.000007308 0.000020643 0.000003274 -0.000003226 0.000026992 0.000062388 0.000006093 -0.000003478 0.000011637 0.000002029 0.000016095 0.000004605 0.000010234 -0.000001549 -0.000009331 -0.000012007 -0.000019531 0.000005800 0.000004053 0.000004193 -0.000035151 -0.000008451 -0.000002167 -0.000013072 0.000003927 -0.000013142 0.000001209 -0.000005937 0.000019212 -0.000001869 0.000007519 0.000009177 0.000008014 0.000004879 -0.000016861 -0.000004526 0.000004008 -0.000002624 0.000024815 -0.000010208 -0.000012465 0.000001981 0.000037031 0.000001810 0.000002235 0.000021494 -0.000006722 0.000022535 -0.000010867 0.000010082 0.000007560 -0.000011979 -0.000001657 0.000026005 -0.000014210 0.000012628 -0.000005354 -0.000002537 0.000013525 -0.000000296 -0.000008467 0.000015604 0.000014958 0.000008795 -0.000007108 -0.000000215 0.000003668 0.000003475 -0.000002184 -0.000000431 0.000011771 0.000007324 0.000001144 0.000005435 -0.000003034 0.000006053 -0.000004086 0.000022304 0.000002796 -0.000005010 0.000010797 0.000006863 0.000002447 -0.000006652 0.000002929 -0.000004691 -0.000002911 0.000004512 -0.000005325 -0.000010917 -0.000001813 0.000012476 -0.000006095 0.000000708 0.000001099 0.000010731 0.000005702 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259181 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23010.inp" -scrdir="/scratch/" chk=000259181-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 000259181 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000051 0.085136 0.026113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.855072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.2751612512 280 656 280 84 84 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802106 0.000000 8.163694 4.722644 0.000000 4.857340 1.489778 3.744124 0.000000 2.837218 1.494703 6.080927 2.446596 0.000000 6.100038 2.509838 2.289019 1.507845 3.813332 0.000000 2.414487 2.519685 7.231338 3.815225 1.519876 5.010881 0.000000 6.927933 3.180079 2.286824 2.661835 4.569236 1.455835 5.489731 0.000000 3.729250 3.231395 7.664240 4.509022 2.585408 5.508001 1.443947 5.641096 0.000000 8.153215 4.497911 1.400904 3.804894 5.917439 2.334217 6.878801 1.441180 7.060968 0.000000 6.998380 3.725247 1.403171 2.580172 4.961350 1.394317 6.233831 2.285244 6.849160 2.284189 0.000000 3.621991 1.479111 4.818533 2.473649 2.468875 3.001763 3.034015 3.598355 3.872381 4.682704 3.923377 0.000000 4.248189 4.575239 8.957943 5.922208 3.912137 6.865536 2.509384 6.893081 1.451345 8.280215 8.200233 4.957253 0.000000 1.413036 3.547292 8.192498 4.834947 2.538006 6.039070 1.404091 6.617594 2.443021 7.944738 7.141875 3.592459 2.835158 0.000000 7.015681 3.377670 3.623184 3.368645 4.630565 2.645817 5.218154 1.421291 5.011647 2.465110 3.691772 3.892110 6.127280 6.426180 0.000000 4.932065 3.264406 7.119446 4.256672 2.996732 5.058937 2.518164 4.955963 1.436903 6.368233 6.450252 4.224030 2.475246 3.775045 4.143730 0.000000 9.280313 5.626640 2.553782 5.101915 7.048772 3.688191 7.853749 2.502091 7.836481 1.412731 3.670333 5.758218 8.942910 8.945682 2.887541 7.028700 0.000000 3.731635 5.197910 9.733323 6.606253 4.392056 7.632477 2.872876 7.816256 2.485597 9.177480 8.887913 5.296175 1.432191 2.444772 7.192195 3.783342 9.915087 0.000000 2.462662 4.792165 9.400448 6.160921 3.870202 7.285747 2.481825 7.702740 2.846774 9.034785 8.431669 4.728700 2.453083 1.431911 7.323353 4.282743 9.920219 1.391989 0.000000 5.681836 5.583230 9.633593 6.851745 5.079989 7.647176 3.815185 7.440008 2.494951 8.789410 9.021353 6.045418 1.433769 4.268806 6.451588 2.835833 9.267721 2.496946 3.767280 0.000000 8.277717 4.746297 4.176629 4.754104 5.981635 3.857174 6.422509 2.436119 6.026747 2.797364 4.650030 5.106730 6.971110 7.605891 1.408309 5.067420 2.471293 8.089581 8.369575 7.063631 0.000000 9.316160 5.705214 3.766576 5.465011 7.053493 4.260139 7.634954 2.834581 7.366813 2.410941 4.642684 5.916342 8.341555 8.775883 2.470984 6.450623 1.409890 9.406707 9.602581 8.472390 1.427158 0.000000 6.174983 4.559210 7.959161 5.470093 4.393335 6.078646 3.794505 5.703493 2.467430 7.030493 7.466319 5.443492 2.839710 4.910056 4.630593 1.397005 7.457391 4.271832 5.115218 2.444196 5.223299 6.645822 0.000000 6.498831 5.585002 9.199774 6.672338 5.277627 7.320299 4.313261 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7.681768 4.848051 4.030120 5.932453 6.876161 7.844434 5.461226 6.269131 2.616115 3.041260 1.788316 0.000000 7.063954 4.208618 2.175116 2.981640 5.263232 2.246189 6.624808 3.354384 7.413850 3.311216 1.088837 4.333573 8.779015 7.408787 4.742554 7.141959 4.653299 9.355769 8.758491 9.706044 5.737683 5.702538 8.250359 9.482816 2.651647 3.597490 5.447800 5.209096 0.000000 3.306602 2.171622 5.123499 2.808527 2.784160 3.447151 3.473086 4.336139 4.582956 5.273949 4.076976 1.118406 5.625786 3.715117 4.861546 5.100382 6.450557 5.745752 4.928441 6.837531 6.093467 6.785507 6.390444 7.167668 2.667987 3.789709 3.756326 2.589060 4.205993 0.000000 4.695946 2.117843 4.048759 2.701639 3.417825 2.622162 4.009196 2.968638 4.633492 3.855422 3.395924 1.102393 5.690663 4.632585 3.376660 4.757460 4.857265 6.127985 5.677508 6.631477 4.455044 5.088876 5.839589 6.702586 3.132367 3.702058 4.211722 3.759397 3.948630 1.803792 0.000000 3.284441 2.118300 5.759181 3.419351 2.705142 3.979339 2.663974 4.337086 3.374524 5.458545 4.969524 1.102998 4.218317 3.016693 4.315786 3.974589 6.382627 4.433914 3.927300 5.320118 5.409359 6.341668 5.109185 5.698712 3.808015 4.204586 3.718655 3.076181 5.425864 1.798889 1.789823 0.000000 9.013867 5.687386 1.017062 4.671559 7.029489 3.264999 8.202011 3.271148 8.670169 2.156536 2.158224 5.690322 9.957494 9.118537 4.551962 8.136035 2.916639 10.705665 10.336115 10.637346 4.934378 4.280197 8.961521 10.199896 4.840051 5.187213 7.196928 7.262251 2.556722 5.894662 4.883510 6.635441 0.000000 6.274364 2.830999 4.468289 3.182667 3.877932 2.972826 4.292260 2.182043 3.956029 3.459549 4.244999 3.534749 5.070010 5.548714 1.094092 3.053867 3.981150 6.183378 6.386334 5.396933 2.187272 3.468117 3.591564 4.786592 4.292020 3.255195 3.924605 4.854059 5.208908 4.578312 3.307849 3.791224 5.447856 0.000000 5.061576 2.645486 6.207511 3.357126 2.613210 4.135067 2.739282 4.100282 2.184461 5.519608 5.516277 3.850015 3.464827 4.130880 3.443060 1.093049 6.271009 4.663981 4.927839 3.928550 4.514886 5.827561 2.163217 3.449075 4.285005 2.979744 2.267223 3.706872 6.208258 4.715215 4.305247 3.893185 7.221154 2.418329 0.000000 10.223002 6.612834 2.899956 6.000545 8.049771 4.528286 8.895659 3.500066 8.919084 2.197009 4.220956 6.660258 10.021355 9.954544 3.983572 8.124460 1.096057 10.969468 10.943373 10.345479 3.467693 2.185646 8.540623 9.677078 6.626124 6.359915 8.174191 8.622350 5.074672 7.266824 5.707886 7.313161 2.875667 5.077092 7.357672 0.000000 4.621677 6.265679 10.737561 7.687277 5.488059 8.675211 3.968969 8.790183 3.477416 10.132786 9.933108 6.292469 2.187186 3.442876 8.089407 4.659419 10.800619 1.096095 2.162209 2.722998 8.890430 10.216509 4.906560 4.113554 8.141641 7.815959 5.940096 5.920102 10.418169 6.735067 7.078571 5.367409 11.706282 7.081962 5.616408 11.849859 0.000000 2.693801 5.655980 10.191413 6.992552 4.731666 8.122810 3.464693 8.608794 3.944858 9.900134 9.191618 5.421001 3.452055 2.194011 8.298442 5.380988 10.809266 2.165842 1.098264 4.659857 9.344528 10.538826 6.188839 5.893521 7.114899 7.307635 5.431670 4.692632 9.440325 5.450070 6.368860 4.605364 11.094133 7.398860 6.008379 11.806578 2.499451 0.000000 6.291252 6.586139 10.648095 7.897450 6.048038 8.687963 4.690208 8.459651 3.481840 9.785299 10.051965 6.930409 2.184168 4.899094 7.443113 3.932717 10.213979 2.715767 4.102392 1.096915 7.974868 9.369609 3.444853 2.168356 8.625016 7.818263 6.201853 6.829843 10.731816 7.681272 7.515683 6.114629 11.644601 6.411169 5.025406 11.279111 2.480124 4.810134 0.000000 8.597805 5.281850 5.271457 5.500087 6.374392 4.791438 6.590544 3.431778 5.964168 3.892987 5.692245 5.668121 6.733512 7.770065 2.170460 4.937492 3.452172 7.916587 8.373513 6.612939 1.095898 2.181539 4.808831 5.734496 6.577245 5.564640 6.404139 7.354385 6.774761 6.724732 5.114850 5.785922 6.025526 2.519895 4.577149 4.358207 8.624451 9.367596 7.454294 0.000000 10.292214 6.741249 4.698141 6.553721 8.067663 5.354493 8.560637 3.930393 8.185710 3.409692 5.680143 6.911889 9.061285 9.692912 3.453919 7.229810 2.169426 10.151749 10.437908 9.059657 2.185194 1.096023 7.258469 8.228755 7.466928 6.754697 8.141555 8.890032 6.720806 7.800478 6.064605 7.259002 5.073314 4.362766 6.686295 2.511177 10.899173 11.374281 9.897436 2.498662 0.000000 7.089363 5.010941 7.825600 5.686457 5.022434 6.117142 4.677825 5.579144 3.458349 6.814080 7.465140 5.996602 3.935626 5.887879 4.425387 2.162136 7.112194 5.367768 6.186732 3.431872 4.837109 6.221544 1.095944 2.189118 6.696421 5.230912 4.640292 6.113550 8.308561 6.983924 6.256009 5.802530 8.801148 3.507998 2.490643 8.167883 5.984622 7.267680 4.345176 4.344265 6.757755 0.000000 7.578443 6.587194 9.933539 7.615005 6.343266 8.164984 5.408707 7.648707 3.964871 8.890792 9.544446 7.255725 3.456397 6.187860 6.428454 3.444322 9.110328 4.661547 5.890108 2.167354 6.701989 8.093676 2.192977 1.095495 8.543870 7.320918 6.191725 7.348764 10.365571 8.202310 7.626308 6.697556 10.917398 5.470092 4.346179 10.156287 4.818476 6.819532 2.506252 6.005689 8.493233 2.515819 0.000000 0.988888 4.749937 9.024032 5.814200 3.821508 7.019473 3.245637 7.836810 4.428774 9.032853 7.868858 4.417122 4.683581 1.987063 7.909303 5.728736 10.142035 3.876375 2.491488 6.098186 9.136200 10.169877 6.896121 7.061082 5.610517 6.256831 4.646356 3.282765 7.892673 4.022642 5.447079 3.969628 9.847558 7.166593 5.958667 11.069342 4.591841 2.293563 6.563672 9.424601 11.126200 7.862521 8.112866 0.000000 C21H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:12,24,23,21,22,20,16,15,17,18,19,11,4,5,13,6,9,8,7,10,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ONNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s3s8;s3s6;s2;s9;s1s7;s8;s9;s10;s13;s14s18;s13;s15;s17s21;s16;s20s23;s4;s4;s5;s5;s11;s12;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4133501 0.1408084 0.1122170 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= 17020 NPrTT= 87300 LenC2= 14652 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -995.287014467694 -995.372466513944 -0.085452046251 -995.543977121757 -0.171510607813 -994.893854626130 0.650122495627 -995.555406417976 -0.661551791846 -995.630164555792 -0.074758137816 -995.631100065595 -0.000935509803 -995.631226709827 -0.000126644233 -995.631237710482 -0.000011000654 -995.631260047445 -0.000022336963 -995.631259877182 0.000000170264 -995.631260480695 -0.000000603513 -995.631260578159 -0.000000097464 -995.631260602272 -0.000000024113 -995.631260604005 -0.000000001733 -995.631260604223 -0.000000000219 -995.631260604308 -0.000000000084 -995.631260604 17 9.905446644286e+02 -6.128856083833e+03 2.236404997549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944373. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 8.52D+02 1.50D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.47D+02 2.02D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 9.40D-01 6.08D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.91D-04 1.00D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.69D-08 2.14D-05. 11 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.58D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.02D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.503 0.325 306.778 19.082 -2.711 142.265 512.562 -8.472 680.772 59.468 -1.720 260.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5369S 2018-02-21T09:08:45.000+01:00 -18.79361 -14.03657 -13.98028 -9.96636 -9.92924 -9.92526 -9.91708 -9.91276 -9.91270 -9.91252 -9.91063 -9.91004 -9.90775 -9.90107 -9.89975 -9.89941 -9.89721 -9.89447 -9.89267 -9.89245 -9.89193 -9.88951 -9.88608 -9.88545 -0.97048 -0.88971 -0.82778 -0.78952 -0.75143 -0.74133 -0.71640 -0.70328 -0.66634 -0.65835 -0.65711 -0.64851 -0.62340 -0.61743 -0.56812 -0.55958 -0.55542 -0.54287 -0.52651 -0.51062 -0.49605 -0.48975 -0.47432 -0.45565 -0.44751 -0.43039 -0.41759 -0.41698 -0.41337 -0.40246 -0.39712 -0.38324 -0.38020 -0.37123 -0.37042 -0.36802 -0.36469 -0.35736 -0.35284 -0.34835 -0.33675 -0.32995 -0.32356 -0.32164 -0.31255 -0.30844 -0.30596 -0.30066 -0.29589 -0.28731 -0.28485 -0.27796 -0.26883 -0.24165 -0.23314 -0.20859 -0.19190 -0.18226 -0.17163 -0.15332 -0.06672 -0.03529 -0.03269 -0.00559 -0.00160 0.02803 0.03030 0.05374 0.05489 0.08561 0.09326 0.10326 0.10976 0.11423 0.12127 0.12439 0.12578 0.13100 0.13295 0.13736 0.13984 0.14828 0.14976 0.15347 0.15715 0.16037 0.16560 0.16971 0.17219 0.17850 0.18629 0.19291 0.19981 0.20446 0.21151 0.21716 0.21975 0.22786 0.23160 0.23846 0.24021 0.24379 0.24706 0.25297 0.26186 0.26553 0.27549 0.27809 0.28678 0.29227 0.29647 0.30047 0.30569 0.31028 0.31542 0.32415 0.33246 0.33955 0.34764 0.35000 0.35449 0.35928 0.36128 0.36737 0.36829 0.37063 0.37351 0.37620 0.37868 0.38428 0.39060 0.39341 0.39474 0.39879 0.40163 0.40750 0.41368 0.41481 0.41749 0.42131 0.42728 0.42994 0.43843 0.44108 0.44408 0.44684 0.46097 0.46773 0.46925 0.48087 0.48996 0.49611 0.49948 0.51242 0.53206 0.53368 0.53883 0.55075 0.55825 0.57341 0.58622 0.58771 0.59317 0.59917 0.60324 0.60849 0.61752 0.62530 0.64477 0.64849 0.65518 0.69077 0.69728 0.70020 0.70911 0.72182 0.72631 0.74109 0.75857 0.77827 0.79504 0.82028 0.82960 0.83283 0.83770 0.85547 0.86729 0.88855 0.89940 0.90411 0.91830 0.92944 0.94302 0.95726 0.96634 0.97248 0.98706 0.98921 0.99971 1.00625 1.01280 1.02803 1.03725 1.06335 1.08402 1.08811 1.11307 1.12433 1.14321 1.15416 1.15921 1.16767 1.18242 1.18766 1.19132 1.22430 1.22740 1.24390 1.25985 1.26139 1.28422 1.28638 1.34041 1.36412 1.39320 1.42133 1.45594 1.46554 1.49520 1.51584 1.61366 1.74637 22.29513 22.35783 22.48071 22.52302 22.57616 22.58037 22.58476 22.58827 22.59959 22.61491 22.63880 22.66718 22.68155 22.69095 22.70367 22.70679 22.74249 22.76589 22.78163 22.80999 22.81271 31.50247 31.54917 41.52668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.442130 -0.084832 -0.407009 -0.489951 -0.533691 0.406722 0.232797 0.090175 0.193444 0.219235 -0.457405 -0.641039 0.429991 0.123770 -0.395539 -0.368079 -0.358714 -0.459923 -0.425398 -0.447706 -0.260646 -0.221029 -0.262863 -0.251451 0.182938 0.219492 0.216532 0.248909 0.269534 0.189285 0.249376 0.239705 0.301663 0.267138 0.265895 0.223853 0.237721 0.214269 0.237914 0.219321 0.218365 0.227372 0.226266 0.355723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.086407 -0.084832 -0.105346 -0.087521 -0.068251 0.406722 0.232797 0.090175 0.193444 0.219235 -0.187871 0.037326 0.429991 0.123770 -0.128401 -0.102184 -0.134861 -0.222202 -0.211128 -0.209793 -0.041325 -0.002664 -0.035490 -0.025185 0.00000 -8.21966387e-03 -9.85524926e-01 -3.18967095e-01 2.90503232e+02 3.25064922e-01 3.06777810e+02 1.90816309e+01 -2.71094477e+00 1.42265448e+02 -3.5547 -0.0007 -0.0001 0.0003 4.5900 6.6555 15.1532 27.2950 40.9096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6510 27.2346 40.8930 61.3565 71.3737 84.5186 117.5739 152.0696 176.7129 200.3623 219.0086 220.4665 239.4493 249.0858 293.1006 314.0138 326.6310 338.8413 339.5523 367.1256 416.9008 424.6948 427.6234 439.3497 463.0470 499.5844 508.4156 517.5764 530.7531 532.4361 553.0666 575.3191 596.3680 607.9616 628.3828 663.6956 700.0917 717.5473 741.9877 751.2524 754.1780 758.3500 772.8767 783.0441 798.0547 805.5200 827.4500 856.1264 861.3545 869.1573 874.4688 894.4928 937.5356 937.8169 962.9660 972.4544 977.1271 987.5437 998.0007 1008.5011 1010.5663 1034.6886 1059.7933 1067.4164 1095.1496 1117.8414 1131.5258 1139.3392 1147.9778 1162.6014 1164.1764 1169.4617 1176.3229 1211.7028 1227.9991 1233.6498 1239.8055 1243.6652 1261.2128 1274.5943 1280.9071 1297.8076 1335.5904 1350.6793 1371.6051 1386.5022 1391.9356 1407.9184 1420.2480 1426.0476 1428.8770 1437.8652 1455.4038 1462.8145 1469.8789 1470.4095 1476.2552 1482.6612 1487.5892 1516.2441 1564.6923 1585.9592 1591.3384 1610.1263 1631.0642 1637.5153 2822.9991 2874.8695 2916.8524 2961.4923 2993.4422 3041.4294 3097.7056 3107.1099 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