Gaussian 09 GINC-KIMIK2123 CBGUSER 000028831 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4927.inp" -scrdir="/scratch/" chk=000028831.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028831 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 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 3 11 12 18 39 40 4 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 14 15 13 29 30 18 31 32 16 33 17 34 17 35 36 37 38 1.3702 1.3744 1.4499 1.4579 1.0191 1.0192 1.3828 1.4887 1.4924 1.4323 1.529 1.0924 1.0971 1.53 1.097 1.0965 1.5327 1.0973 1.0977 1.5328 1.0975 1.0971 1.0967 1.0975 1.396 1.4113 1.3998 1.5285 1.096 1.094 1.5273 1.0975 1.0977 1.3996 1.0863 1.3969 1.0846 1.3923 1.0868 1.087 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 18 18 39 1 1 4 3 3 6 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 11 1 1 10 1 1 1 13 13 29 12 12 12 18 18 31 10 10 16 11 11 17 14 14 17 15 15 16 2 2 2 13 13 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 39 40 40 4 5 5 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 14 14 10 15 15 13 29 30 29 30 30 18 31 32 31 32 32 16 33 33 17 34 34 17 35 35 16 36 36 13 37 38 37 38 38 110.4093 125.773 123.8173 109.3686 109.7053 106.2693 108.0427 122.0841 129.8732 125.2808 107.0977 127.6213 112.2305 112.7213 109.0588 106.5112 109.9327 106.1861 113.2917 109.3171 109.439 110.1091 108.0703 106.373 114.4011 110.5181 107.7272 109.8804 107.4338 106.51 114.4308 107.6555 110.4922 107.4682 109.8662 106.5607 115.1406 110.0286 107.4718 110.0156 107.4666 106.2821 107.2956 134.3641 118.3402 107.1547 129.9975 122.8478 112.113 108.0402 109.1695 110.2878 111.9945 104.9186 111.0323 109.8698 109.6382 109.7729 109.9019 106.5225 119.4794 120.8686 119.652 117.6485 122.2035 120.147 120.7389 119.5322 119.7289 120.9451 119.4539 119.6009 110.3289 109.0782 109.2849 110.0881 110.2392 107.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 11 11 12 12 3 3 12 12 3 3 3 11 11 11 39 39 39 40 40 40 1 1 5 5 1 1 1 4 4 4 3 3 3 10 10 10 3 3 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 14 14 4 4 11 11 1 1 10 10 1 1 1 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 10 10 33 33 11 11 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 5 4 5 10 15 10 15 13 29 30 13 29 30 13 37 38 13 37 38 6 10 6 10 7 19 20 7 19 20 8 21 22 8 21 22 11 14 11 14 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 15 1 15 16 33 16 33 17 34 17 34 18 31 32 18 31 32 18 31 32 2 37 38 2 37 38 2 37 38 17 35 17 35 16 36 16 36 15 36 15 36 -0.0532 179.9224 179.7211 -0.3033 0.0769 -179.9646 -179.7027 0.2558 90.2549 -148.0126 -34.4422 -89.9998 31.7327 145.3031 176.8913 -62.0645 55.5267 60.7022 -178.2536 -60.6624 -179.8382 0.0083 0.1887 -179.9648 -127.0271 -6.7619 110.9099 52.9427 173.2079 -69.1203 -53.7581 69.4407 -174.4252 126.4271 -110.374 5.76 0.038 -179.9651 179.8799 -0.1233 -71.0963 53.5481 169.5366 165.099 -70.2567 45.7318 50.468 175.1124 -68.8991 72.6929 -167.9283 -51.9342 -50.0687 69.3101 -174.6957 -165.8681 -46.4893 69.5048 72.2996 -52.6956 -168.0102 -52.6822 -177.6773 67.0081 -168.1686 66.8362 -48.4784 -72.2627 52.7392 168.0442 168.2534 -66.7447 48.5603 52.6954 177.6973 -66.9977 -0.0693 179.9685 179.9332 -0.0289 -179.9605 0.0233 0.0361 -179.9801 -179.9511 0.4178 0.0017 -179.6295 -179.5178 -57.8938 58.8518 60.0455 -178.3305 -61.585 -56.3991 65.2249 -178.0296 -179.1145 60.4454 -58.3187 59.2049 -61.2353 -179.9994 -57.6384 -178.0785 63.1574 -0.0171 179.9618 179.9989 -0.0222 0.0186 -179.9049 179.6576 -0.2659 -0.0109 179.9124 -179.9898 -0.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10623 LenP2D= 34554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.44D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00328 0.00413 0.00606 0.00631 0.00943 0.00990 0.01328 0.01399 0.01432 0.01877 0.01971 0.02000 0.02025 0.02084 0.02109 0.02118 0.02144 0.02154 0.02164 0.02286 0.02879 0.03035 0.03621 0.03991 0.04145 0.04206 0.04535 0.04626 0.04717 0.04777 0.04872 0.05413 0.05516 0.05695 0.05955 0.06229 0.07392 0.08069 0.08261 0.08694 0.08758 0.08907 0.09181 0.09650 0.09727 0.09836 0.10435 0.12130 0.12585 0.12699 0.12832 0.13025 0.14891 0.15977 0.15991 0.16001 0.16004 0.16035 0.16238 0.16496 0.21970 0.22003 0.22104 0.22430 0.22508 0.22711 0.24101 0.24503 0.24909 0.25198 0.26258 0.28233 0.28752 0.28832 0.29286 0.29561 0.29766 0.32505 0.33466 0.33839 0.33940 0.33947 0.33963 0.33972 0.33996 0.34006 0.34032 0.34035 0.34044 0.34086 0.34160 0.34206 0.34401 0.34621 0.34719 0.35177 0.35216 0.35226 0.35435 0.36390 0.38438 0.39384 0.39854 0.41331 0.43961 0.44208 0.44518 0.45204 0.45946 0.46465 0.47905 0.49006 0.50732 RFO step: Lambda=-1.45277973D-07. 1 2 3 0.00139728 0.00000266 0.00000000 0.00000271 0.00000055 0.00000055 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 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 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 D117 D118 2.68061 2.65130 2.77608 2.78739 1.93535 1.93706 2.64622 2.85096 2.85725 2.73863 2.93819 2.08918 2.09959 2.93370 2.10091 2.09194 2.92803 2.09403 2.09552 2.92791 2.09599 2.09435 2.09981 2.09540 2.72322 2.68407 2.67039 2.92409 2.09038 2.08981 2.91469 2.08949 2.09497 2.66244 2.07164 2.66578 2.07084 2.69544 2.07113 2.07113 2.09401 2.11624 1.89653 2.21531 2.16896 2.00200 1.98723 1.95446 1.90672 2.14276 2.23367 2.20389 1.86949 2.20980 1.98920 1.92440 1.91348 1.89282 1.88676 1.85178 2.00403 1.92929 1.89471 1.88794 1.89451 1.84664 2.00801 1.90547 1.88107 1.91173 1.88726 1.86481 2.00585 1.88938 1.90378 1.88453 1.91056 1.86449 2.02711 1.89990 1.88527 1.90046 1.89039 1.85304 1.87427 2.33358 2.07534 1.87764 2.27367 2.13187 1.97792 1.88257 1.90825 1.91627 1.91907 1.85543 1.95720 1.92659 1.89904 1.89707 1.91583 1.86592 2.07999 2.10483 2.09836 2.05430 2.12842 2.10046 2.11174 2.09053 2.08091 2.11312 2.08529 2.08477 1.92660 1.88328 1.98987 1.90572 1.89580 1.86014 -0.01579 3.13324 -3.08528 0.06374 0.01493 -3.13220 3.08678 -0.06035 1.46261 -2.69537 -0.68478 -1.59630 0.52891 2.53950 -2.97050 -0.88927 1.17328 1.02898 3.11021 -1.11043 -3.13105 0.01006 0.00262 -3.13947 -2.23500 -0.10167 1.93089 0.91549 3.04883 -1.20180 -0.92309 1.21842 -3.04659 2.21908 -1.92259 0.09558 -0.00083 3.14131 3.14027 -0.00077 -1.23136 0.92576 2.94515 2.90123 -1.22484 0.79455 0.90071 3.05782 -1.20597 1.23125 -2.94406 -0.92143 -0.93235 1.17553 -3.08503 -2.92833 -0.82045 1.20218 1.21870 -0.93293 -2.93780 -0.93509 -3.08672 1.19160 -2.96120 1.17036 -0.83451 -1.20865 0.94268 2.95056 2.96400 -1.16785 0.84002 0.94041 3.09174 -1.18357 -0.00871 3.13788 3.13243 -0.00417 -3.14041 0.00199 0.00179 -3.13900 -3.13091 0.01295 0.00444 -3.13488 3.06685 -1.09828 0.94416 0.96061 3.07866 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0.00002 0.00026 -0.00017 0.00024 0.00019 -0.00013 0.00017 -0.00005 -0.00010 -0.00010 0.00005 -0.00006 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00011 -0.00010 -0.00003 0.00007 -0.00003 -0.00024 -0.00027 -0.00005 0.00023 0.00027 0.00009 0.00004 0.00039 0.00085 0.00121 0.00008 0.00015 -0.00070 -0.00063 -0.00107 -0.00096 -0.00075 -0.00014 -0.00003 0.00018 0.00236 0.00234 0.00223 0.00466 0.00464 0.00453 0.00041 -0.00014 0.00003 -0.00052 -0.00140 -0.00146 -0.00163 -0.00097 -0.00104 -0.00120 0.00084 0.00095 0.00075 0.00150 0.00161 0.00140 0.00018 0.00001 -0.00037 -0.00054 0.00060 0.00063 0.00056 0.00072 0.00076 0.00068 0.00079 0.00083 0.00075 -0.00049 -0.00047 -0.00046 -0.00064 -0.00062 -0.00061 -0.00045 -0.00043 -0.00042 0.00037 0.00042 0.00040 0.00034 0.00039 0.00037 0.00023 0.00028 0.00026 -0.00037 -0.00039 -0.00035 -0.00030 -0.00032 -0.00028 -0.00039 -0.00041 -0.00037 -0.00016 -0.00023 -0.00002 -0.00009 0.00030 0.00016 0.00012 -0.00003 -0.00006 -0.00002 0.00002 0.00006 0.00160 0.00158 0.00148 0.00173 0.00171 0.00161 0.00139 0.00137 0.00127 0.00102 0.00135 0.00097 0.00109 0.00142 0.00104 0.00129 0.00163 0.00125 -0.00008 -0.00010 0.00006 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 2.68060 2.65145 2.77612 2.78800 1.93555 1.93724 2.64611 2.85096 2.85718 2.73864 2.93806 2.08927 2.09966 2.93364 2.10098 2.09198 2.92796 2.09408 2.09549 2.92788 2.09595 2.09441 2.09988 2.09537 2.72327 2.68404 2.67033 2.92411 2.09029 2.08989 2.91461 2.08947 2.09499 2.66240 2.07165 2.66578 2.07086 2.69544 2.07114 2.07112 2.09400 2.11616 1.89655 2.21530 2.16890 2.00108 1.98654 1.95398 1.90670 2.14257 2.23389 2.20410 1.86957 2.20951 1.98946 1.92421 1.91348 1.89274 1.88680 1.85174 2.00432 1.92929 1.89460 1.88787 1.89450 1.84652 2.00812 1.90545 1.88084 1.91171 1.88736 1.86486 2.00583 1.88930 1.90378 1.88461 1.91054 1.86453 2.02702 1.89995 1.88525 1.90044 1.89047 1.85305 1.87425 2.33364 2.07530 1.87757 2.27374 2.13186 1.97775 1.88241 1.90827 1.91653 1.91891 1.85567 1.95739 1.92646 1.89921 1.89702 1.91573 1.86582 2.08004 2.10477 2.09837 2.05434 2.12838 2.10046 2.11174 2.09064 2.08081 2.11309 2.08536 2.08474 1.92635 1.88301 1.98981 1.90595 1.89608 1.86023 -0.01575 3.13363 -3.08443 0.06495 0.01501 -3.13205 3.08608 -0.06098 1.46155 -2.69633 -0.68553 -1.59643 0.52888 2.53967 -2.96814 -0.88693 1.17551 1.03364 3.11485 -1.10590 -3.13064 0.00992 0.00264 -3.13999 -2.23640 -0.10313 1.92926 0.91452 3.04779 -1.20300 -0.92225 1.21937 -3.04585 2.22058 -1.92098 0.09698 -0.00065 3.14133 3.13990 -0.00131 -1.23076 0.92639 2.94571 2.90195 -1.22408 0.79523 0.90150 3.05865 -1.20522 1.23075 -2.94453 -0.92189 -0.93299 1.17491 -3.08564 -2.92878 -0.82088 1.20176 1.21907 -0.93251 -2.93740 -0.93476 -3.08633 1.19196 -2.96096 1.17064 -0.83425 -1.20902 0.94230 2.95021 2.96369 -1.16817 0.83974 0.94002 3.09134 -1.18393 -0.00887 3.13765 3.13240 -0.00426 -3.14011 0.00215 0.00190 -3.13902 -3.13098 0.01293 0.00446 -3.13482 3.06845 -1.09670 0.94564 0.96234 3.08037 -1.16048 -1.07353 1.04450 3.08684 3.11485 1.04762 -0.97479 0.98000 -1.08724 -3.10965 -1.05501 -3.12224 1.13853 0.00002 3.14098 3.14095 -0.00128 -0.00242 3.14065 3.13690 -0.00322 0.00023 3.14036 -3.14072 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.007320 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.478417e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 3 11 12 18 39 40 4 5 6 10 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 14 15 13 29 30 18 31 32 16 33 17 34 17 35 36 37 38 1.4185 1.403 1.469 1.475 1.0241 1.025 1.4003 1.5087 1.512 1.4492 1.5548 1.1055 1.1111 1.5524 1.1118 1.107 1.5494 1.1081 1.1089 1.5494 1.1091 1.1083 1.1112 1.1088 1.4411 1.4203 1.4131 1.5474 1.1062 1.1059 1.5424 1.1057 1.1086 1.4089 1.0963 1.4107 1.0958 1.4264 1.096 1.096 1.1081 1.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A71 A72 A73 A74 A75 A76 A77 A78 3 3 11 18 18 39 1 1 4 3 3 6 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 4 4 11 1 1 10 1 1 1 13 13 29 12 12 12 18 18 31 10 10 16 11 11 17 14 14 17 15 15 16 2 2 2 13 13 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 39 40 40 4 5 5 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 14 14 10 15 15 13 29 30 29 30 30 18 31 32 31 32 32 16 33 33 17 34 34 17 35 35 16 36 36 13 37 38 37 38 38 108.663 126.9281 124.2723 114.7064 113.8598 111.9823 109.247 122.7713 127.9801 126.2739 107.1138 126.6123 113.9728 110.26 109.6346 108.4504 108.1034 106.099 114.8227 110.54 108.5588 108.1712 108.5477 105.8047 115.0507 109.1752 107.7774 109.5339 108.1317 106.8456 114.9267 108.2538 109.0785 107.9756 109.4671 106.8272 116.1449 108.8562 108.0178 108.8885 108.3115 106.1714 107.3878 133.7041 118.9081 107.5806 130.2717 122.1469 113.3263 107.8634 109.3347 109.7944 109.9549 106.3085 112.1396 110.3855 108.8069 108.6942 109.7689 106.9094 119.1748 120.5979 120.2273 117.7028 121.9494 120.3477 120.994 119.7788 119.2272 121.0729 119.4782 119.4488 110.3859 107.9041 114.011 109.1896 108.6215 106.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D117 11 11 12 12 3 3 12 12 3 3 3 11 11 11 39 39 39 40 40 40 1 1 5 5 1 1 1 4 4 4 3 3 3 10 10 10 3 3 6 6 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 14 14 4 4 11 11 1 1 10 10 1 1 1 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 10 10 33 33 11 11 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 5 4 5 10 15 10 15 13 29 30 13 29 30 13 37 38 13 37 38 6 10 6 10 7 19 20 7 19 20 8 21 22 8 21 22 11 14 11 14 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 15 1 15 16 33 16 33 17 34 17 34 18 31 32 18 31 32 18 31 32 2 37 38 2 37 38 2 37 38 17 35 17 35 16 36 16 36 15 36 15 -0.9047 179.5211 -176.7736 3.6523 0.8557 -179.4618 176.8596 -3.4579 83.8014 -154.4332 -39.2351 -91.461 30.3044 145.5025 -170.1973 -50.9512 67.2238 58.956 178.2021 -63.6229 -179.3958 0.5762 0.1498 -179.8781 -128.0562 -5.8251 110.6316 52.4539 174.685 -68.8583 -52.8893 69.8105 -174.557 127.1441 -110.1562 5.4763 -0.0478 179.9839 179.9241 -0.0442 -70.5516 53.0419 168.7447 166.2281 -70.1784 45.5243 51.6068 175.2003 -69.097 70.5452 -168.6823 -52.7942 -53.4199 67.3527 -176.7593 -167.781 -47.0084 68.8796 69.8262 -53.453 -168.3234 -53.577 -176.8561 68.2735 -169.6641 67.0567 -47.8137 -69.2506 54.0118 169.0546 169.8245 -66.9131 48.1297 53.8815 177.1438 -67.8133 -0.499 179.7871 179.4748 -0.2391 -179.9322 0.1142 0.1024 -179.8512 -179.3882 0.7419 0.2543 -179.6156 175.7177 -62.927 54.0961 55.0387 176.394 -66.5829 -61.5885 59.7669 176.79 178.4097 59.9464 -55.9074 56.0876 -62.3757 -178.2294 -60.5215 -178.9848 65.1615 0.0061 179.9704 179.9599 -0.0759 -0.1396 179.944 179.7325 -0.1839 0.0126 179.929 -179.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.920815 0.000000 1.370215 5.716908 0.000000 2.227879 6.822446 1.382834 0.000000 2.502132 5.701331 1.488693 2.601529 0.000000 3.671607 8.054195 2.554098 1.492391 3.200102 0.000000 3.625208 6.158591 2.505311 3.169167 1.529048 3.259164 0.000000 4.357146 8.006540 3.124243 2.524691 3.258363 1.530046 2.587425 0.000000 4.487835 7.615127 3.166881 3.205211 2.573637 2.574945 1.532721 1.532767 0.000000 2.229292 6.810449 2.264549 1.432260 3.730388 2.624542 4.434331 3.739832 4.592942 0.000000 1.374418 5.686031 2.253881 2.277962 3.670240 3.732734 4.629401 4.670377 5.206584 1.396015 0.000000 1.449874 3.804271 2.510440 3.634230 3.009723 5.018115 4.196545 5.536519 5.372069 3.628780 2.491838 0.000000 2.471177 2.450504 3.353002 4.435812 3.653975 5.748838 4.401971 5.942234 5.733348 4.428476 3.330773 1.528454 0.000000 3.554974 7.886704 3.662816 2.621049 5.106447 3.334582 5.691494 4.506331 5.630564 1.411309 2.410642 4.871350 5.597315 0.000000 2.514293 5.790075 3.623075 3.623726 4.978639 5.021948 5.957762 5.987948 6.587978 2.455238 1.399801 3.083908 3.732655 2.826013 0.000000 4.119060 7.963555 4.619887 3.827214 6.107524 4.712920 6.808487 5.845045 6.917538 2.427920 2.762787 5.193563 5.841936 1.399604 2.426948 0.000000 3.720025 7.019145 4.602210 4.209016 6.053038 5.398090 6.917561 6.465338 7.320167 2.805968 2.392787 4.466461 5.053491 2.426847 1.396871 1.392339 0.000000 3.813474 1.457869 4.700817 5.879093 4.739198 7.180159 5.503634 7.336331 6.945385 5.872385 4.679030 2.518785 1.527265 7.019612 4.855201 7.138795 6.186946 0.000000 2.645976 4.868570 2.160068 3.477003 1.092424 4.257618 2.116796 4.262897 3.461962 4.386578 3.987886 2.579089 3.057236 5.796270 5.138921 6.636727 6.362042 3.891962 0.000000 3.148259 6.569074 2.118101 2.981415 1.097063 3.318667 2.164551 3.551715 2.758978 4.170645 4.228878 3.646875 4.535925 5.484555 5.534564 6.537279 6.555780 5.498884 1.750741 0.000000 4.094389 8.604618 2.927258 2.124564 3.312135 1.097000 3.549355 2.167623 2.760547 3.259915 4.274021 5.353270 6.273264 3.965735 5.565218 5.314075 5.977353 7.615397 4.384838 3.058789 0.000000 4.335722 8.779411 3.423608 2.125712 4.256862 1.096471 4.273617 2.141039 3.482223 2.735621 4.059851 5.756842 6.463586 2.948794 5.182713 4.341106 5.270625 7.942671 5.289387 4.390905 1.756072 0.000000 3.598654 5.605680 2.721614 3.328575 2.172140 3.587378 1.097291 2.791520 2.167286 4.387450 4.502977 4.131208 3.994122 5.587827 5.734466 6.612809 6.672193 5.153873 2.524408 3.076564 4.153247 4.464960 0.000000 4.436845 6.274969 3.422554 4.220912 2.136594 4.259820 1.097694 3.490089 2.135956 5.482899 5.566698 4.737167 4.835241 6.768687 6.860987 7.862913 7.899940 5.698090 2.320905 2.527035 4.401094 5.288318 1.758854 0.000000 5.409018 9.071559 4.173841 3.434169 4.258537 2.136361 3.490322 1.097466 2.136280 4.554807 5.621740 6.619395 7.035541 5.098011 6.903141 6.467307 7.243900 8.428890 5.275518 4.402360 2.532082 2.352107 3.728124 4.242385 0.000000 4.324555 7.562157 3.291948 2.732979 3.586831 2.172554 2.791330 1.097108 2.167008 3.696632 4.544705 5.468412 5.624458 4.396882 5.765635 5.633460 6.210196 7.051401 4.454930 4.155483 3.078226 2.544425 2.546241 3.727382 1.759105 0.000000 4.860336 8.243836 3.500608 3.540349 2.777277 2.778623 2.168748 2.168623 1.096725 4.969848 5.608261 5.720514 6.298832 5.997335 7.007891 7.313149 7.741088 7.441630 3.686633 2.510099 2.512123 3.705492 3.075136 2.512896 2.512512 3.074769 0.000000 5.439838 8.079350 4.170446 4.205716 3.479427 3.480682 2.136320 2.136293 1.097511 5.543936 6.162599 6.243441 6.415576 6.514171 7.518606 7.800100 8.231127 7.566813 4.214914 3.702653 3.705742 4.239955 2.512720 2.353743 2.354661 2.512310 1.755640 0.000000 2.070650 4.108177 3.316139 4.247905 3.977055 5.692882 5.245713 6.398508 6.344962 3.931715 2.624836 1.096008 2.167743 4.992569 2.747423 5.052661 4.117471 2.767740 3.582339 4.468341 5.979894 6.326777 5.201936 5.800030 7.459106 6.346083 6.630267 7.261164 0.000000 2.083429 4.125612 2.687293 3.972839 2.689269 5.203536 4.008108 5.666943 5.239143 4.262513 3.307212 1.094009 2.187582 5.580348 4.030934 6.034199 5.390009 2.764473 2.041362 3.111235 5.347891 6.068781 4.174505 4.354545 6.728131 5.763851 5.427654 6.106555 1.736510 0.000000 2.717539 2.697038 3.161193 4.266079 3.178519 5.397750 3.599958 5.324724 4.988859 4.543965 3.715698 2.163579 1.097532 5.777555 4.390624 6.229501 5.642315 2.161301 2.595427 4.174410 5.965091 6.175599 3.071759 3.965370 6.400105 4.958356 5.645133 5.552666 3.073899 2.560968 0.000000 2.721305 2.686878 3.734014 4.549401 4.346429 5.900765 4.980190 6.139115 6.178922 4.255131 3.134746 2.160760 1.097709 5.229741 3.249525 5.293741 4.442579 2.163076 3.943498 5.277764 6.559327 6.459539 4.418546 5.550110 7.206155 5.675190 6.839746 6.846183 2.510123 3.084926 1.759203 0.000000 4.407593 8.810821 4.234133 2.971528 5.571181 3.176741 5.974826 4.332197 5.630722 2.178310 3.405066 5.794281 6.511671 1.086302 3.912147 2.154835 3.405652 7.972275 6.390594 5.861167 3.778962 2.463456 5.921404 7.062313 4.701966 4.289983 5.952583 6.445628 5.995703 6.425211 6.574158 6.176285 0.000000 2.864410 5.179299 4.164764 4.454659 5.353592 5.912304 6.407724 6.794116 7.229556 3.442463 2.180342 2.893261 3.400244 3.910512 1.084568 3.407042 2.156216 4.245746 5.293898 5.935756 6.416349 6.175178 6.154016 7.208095 7.765865 6.549492 7.651925 8.143948 2.276638 3.857689 4.264294 2.896524 4.996567 0.000000 5.204211 8.933184 5.651602 4.751253 7.133150 5.448777 7.770125 6.576555 7.761494 3.412167 3.849547 6.270298 6.881840 2.153937 3.406955 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5.971565 4.595731 6.449269 5.864407 2.166749 2.573021 4.208008 6.096124 6.310316 3.137901 3.988448 6.559486 5.123352 5.718933 5.652174 3.103811 2.530931 0.000000 2.728199 2.736967 3.702722 4.533970 4.323150 5.880014 4.944769 6.124448 6.147835 4.290157 3.190453 2.174715 1.108612 5.298295 3.403361 5.413745 4.597835 2.182809 3.915730 5.293742 6.584578 6.433015 4.344674 5.517390 7.202023 5.643591 6.823674 6.817233 2.551842 3.093286 1.778958 0.000000 4.486735 8.928463 4.264047 2.981490 5.595775 3.157518 6.017768 4.342761 5.657623 2.191877 3.466714 5.894947 6.623426 1.096267 3.976163 2.177599 3.460236 8.081565 6.416566 5.885152 3.767476 2.409707 5.966823 7.115021 4.710074 4.296990 5.969981 6.489218 6.110771 6.543613 6.757997 6.226950 0.000000 2.903358 5.365367 4.235925 4.526199 5.467644 5.997039 6.559223 6.933182 7.377548 3.498387 2.199236 2.953480 3.560112 3.975736 1.095842 3.462714 2.180126 4.336477 5.385956 6.064112 6.531664 6.229551 6.295646 7.365200 7.907891 6.686063 7.789386 8.311421 2.289864 3.910115 4.476801 3.116362 5.071882 0.000000 5.281555 9.096102 5.704280 4.787304 7.199874 5.467195 7.861844 6.632610 7.834673 3.435350 3.899760 6.371957 7.031025 2.172561 3.452531 1.095996 2.182284 8.267327 7.763465 7.602460 6.063870 4.879424 7.651934 8.943154 7.126950 6.401467 8.210254 8.696667 6.183261 7.225604 7.499921 6.402870 2.505129 4.353739 0.000000 4.702532 7.591265 5.692637 5.350035 7.149839 6.533835 8.071508 7.640605 8.509844 3.931666 3.414554 5.268530 5.835096 3.451776 2.170904 2.184696 1.095993 6.738900 7.365814 7.669898 7.126409 6.329795 7.780017 9.041378 8.406696 7.342147 8.929009 9.429293 4.732424 6.214428 6.603455 5.163911 4.353400 2.503686 2.500356 0.000000 4.188152 2.099652 4.951684 6.256507 4.758719 7.508926 5.584412 7.667303 7.084966 6.429924 5.261832 2.801073 2.174950 7.679580 5.607494 7.910973 6.996177 1.108101 3.762761 5.416260 7.862330 8.350971 5.362267 5.615152 8.762710 7.491909 7.476650 7.703144 3.099468 2.610406 2.507577 3.093953 8.598982 5.043940 8.966885 7.515371 0.000000 4.117320 2.184967 5.265811 6.362091 5.570505 7.781196 6.509166 8.157678 7.896853 6.125813 4.770986 2.764273 2.176267 7.166102 4.666164 7.086756 5.964053 1.119864 4.777970 6.289433 8.244922 8.448116 6.163458 6.796949 9.265552 7.873282 8.356786 8.609473 2.506358 3.130683 3.086650 2.541623 8.188319 3.865397 8.067262 6.275676 1.786091 0.000000 5.898064 1.024144 6.699571 7.863494 6.602067 9.096442 7.055780 9.046739 8.553608 7.890689 6.721374 4.659924 3.400341 8.992489 6.818010 9.058272 8.063761 2.118340 5.688975 7.441287 9.647217 9.840435 6.512423 7.059172 10.119823 8.613791 9.157584 8.984878 4.856490 4.834292 3.601414 3.724729 9.921277 6.152344 10.029606 8.409708 2.403283 2.595951 0.000000 5.154488 1.025047 6.007695 6.974523 6.206230 8.220331 6.576293 8.190012 7.954852 6.840420 5.734303 4.185164 2.731520 7.808397 5.748394 7.810301 6.867901 2.109407 5.500854 7.177940 8.917208 8.833201 5.862813 6.812092 9.246497 7.616321 8.685319 8.404148 4.407496 4.719596 3.008606 2.559322 8.720623 5.179572 8.725711 7.202334 2.990137 2.563937 1.698680 0.000000 0.4296710 0.3454420 0.2065410 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10577 LenP2D= 34266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -731.003053394605 -731.099010892944 -0.095957498339 -731.344921323130 -0.245910430186 -731.353147737714 -0.008226414584 -731.391173758977 -0.038026021262 -731.392341380554 -0.001167621577 -731.392416023298 -0.000074642744 -731.392433525468 -0.000017502171 -731.392434671032 -0.000001145564 -731.392485629415 -0.000050958382 -731.392486095475 -0.000000466061 -731.392485979130 0.000000116345 -731.392486189235 -0.000000210105 -731.392486193502 -0.000000004267 -731.392486193658 -0.000000000156 -731.392486193690 -0.000000000032 -731.392486193671 0.000000000020 -731.392486194 17 7.287614449161e+02 -4.350016474890e+03 1.564459951067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02669398e+00 3.54273259e-01 -4.42443864e-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 7 7 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 1 1 0.033016672 -0.006657226 -0.010914359 0.008743289 0.005811292 0.009517541 -0.006249498 0.011624808 -0.001274860 -0.014884880 0.004055847 0.001239410 -0.001084759 0.001222137 0.002729158 0.000428575 -0.005870631 0.003909238 -0.004329605 0.009963723 -0.003203877 -0.007584522 0.005689420 -0.003668286 0.001979482 0.000797635 0.009898735 -0.028628157 -0.002994748 0.006732881 0.021179927 -0.012268702 -0.001570957 0.000820580 -0.005550057 -0.000997998 0.004097133 0.003414181 -0.005304828 -0.007147049 0.000752878 0.001472367 0.005927382 -0.002019116 -0.000602943 -0.021245026 0.001969673 0.004147205 0.019332657 -0.008790243 -0.002788510 -0.005450938 -0.000782327 0.000985316 0.008118903 -0.003589448 -0.002630190 -0.004120838 0.004926698 -0.006240524 -0.005429671 0.005118830 -0.006212519 -0.004546641 -0.005444908 0.000835825 0.002339514 -0.003358731 0.004987623 0.003819737 0.006873158 -0.000841769 -0.007361986 0.002746721 0.002683255 0.003298546 -0.003119907 0.004853327 -0.002630368 0.001023444 -0.007702962 -0.001761873 0.006862321 0.003510665 0.003321276 -0.006367923 -0.001857969 0.002687832 0.006919362 -0.002520326 -0.000111124 0.005224273 0.002240151 -0.001132946 -0.005523254 0.003818721 -0.006724526 0.001481672 0.001118418 0.007432100 -0.000697987 -0.001427207 -0.003667535 -0.004752906 0.001633044 0.002847792 -0.005569286 0.000299059 -0.000148993 0.005858572 -0.004508933 -0.002142615 -0.011377272 -0.013503087 0.011088185 0.007663070 0.000302257 -0.004096033 -0.005265042 0.010857908 0.033016672 0.007437179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.408115801553 -731.408132546892 -0.000016745339 -731.408132583114 -0.000000036222 -731.408132654788 -0.000000071674 -731.408132664373 -0.000000009585 -731.408132665119 -0.000000000746 -731.408132665320 -0.000000000201 -731.408132665347 -0.000000000027 -731.408132665 8 7.275097298542e+02 -4.306145244472e+03 1.543354644590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.032161 -13.974204 -9.939841 -9.926485 -9.920690 -9.919186 -9.901627 -9.896866 -9.892662 -9.891944 -9.887353 -9.887236 -9.887068 -9.886810 -9.886508 -9.884118 -9.883429 -9.879776 -0.889901 -0.800878 -0.755988 -0.741248 -0.715582 -0.690029 -0.679451 -0.651102 -0.646622 -0.612843 -0.582109 -0.564161 -0.541374 -0.524588 -0.515155 -0.495108 -0.480004 -0.452840 -0.447054 -0.437180 -0.417299 -0.408270 -0.398703 -0.394144 -0.384223 -0.379939 -0.376084 -0.371130 -0.366578 -0.359290 -0.346191 -0.342840 -0.323111 -0.321596 -0.315304 -0.309222 -0.302791 -0.297195 -0.295547 -0.284694 -0.278455 -0.270490 -0.266119 -0.263923 -0.225621 -0.182237 -0.176206 -0.157784 -0.030199 0.002136 0.034114 0.058803 0.066951 0.088515 0.091510 0.097680 0.105486 0.109213 0.117439 0.123571 0.127327 0.129674 0.136092 0.138724 0.141051 0.141952 0.149009 0.151468 0.157028 0.158348 0.169635 0.171967 0.181793 0.187099 0.192881 0.197514 0.203454 0.206912 0.210293 0.212740 0.215554 0.223004 0.229714 0.235525 0.249137 0.258285 0.264615 0.267978 0.272565 0.277220 0.284234 0.292593 0.293778 0.299623 0.307201 0.313325 0.318171 0.321267 0.327541 0.342160 0.344042 0.355883 0.362115 0.365526 0.372792 0.378791 0.383481 0.387612 0.389844 0.402218 0.404240 0.409525 0.413495 0.422509 0.426621 0.433618 0.434316 0.442751 0.456249 0.460628 0.473672 0.483897 0.494047 0.500108 0.510276 0.514009 0.521765 0.553678 0.558331 0.564526 0.574597 0.592336 0.609758 0.615089 0.624992 0.632161 0.637515 0.643618 0.673958 0.681693 0.686594 0.715337 0.744464 0.794249 0.813885 0.833144 0.855953 0.878187 0.888136 0.921378 0.936509 0.945681 0.955200 0.964426 0.967336 0.978779 0.987791 0.997105 1.000194 1.006181 1.025768 1.030075 1.045117 1.062480 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15916 0.83102 0.81770 0.74502 0.97036 0.97590 1.14295 0.10001 0.10224 0.39908 1.15930 0.83122 0.83125 0.76580 0.98483 1.15772 0.93565 0.24359 0.46189 0.19867 1.17436 0.81392 0.75184 0.37343 0.86009 0.86598 0.83973 -0.03551 -0.08247 0.20251 1.17425 0.81387 0.73655 0.44241 0.89070 0.88978 0.84475 -0.05688 -0.12537 0.21286 1.17423 0.81418 0.71970 0.66524 0.92620 0.86286 0.89554 0.20242 0.10879 0.16925 1.17425 0.81417 0.71916 0.67261 0.88674 0.89131 0.89862 0.18679 0.13259 0.17094 1.17432 0.81423 0.72506 0.62963 0.87106 0.89063 0.88379 0.10082 0.13697 0.15104 1.17432 0.81424 0.72511 0.62528 0.90559 0.85778 0.88303 0.16099 0.06147 0.17423 1.17433 0.81426 0.72510 0.62686 0.85558 0.88332 0.90790 0.07513 0.15096 0.16337 1.17430 0.81380 0.74802 0.46835 0.89466 0.91954 0.81348 -0.11057 -0.06945 0.21095 1.17430 0.81386 0.75728 0.32908 0.90453 0.86502 0.83281 -0.04430 -0.05107 0.19219 1.17429 0.81423 0.73007 0.66288 0.77316 0.96003 0.91050 0.05938 0.21859 0.13807 1.17430 0.81420 0.72803 0.60174 0.85701 0.93022 0.87248 0.05001 0.19262 0.12857 1.17436 0.81403 0.74830 0.55497 0.92606 0.90984 0.78058 0.19495 0.07346 0.24796 1.17432 0.81411 0.74537 0.52642 0.92554 0.90238 0.80583 0.17317 0.03812 0.26237 1.17440 0.81416 0.75082 0.52539 0.90289 0.91815 0.78722 0.03814 0.09394 0.25451 1.17440 0.81416 0.75123 0.53640 0.90036 0.92119 0.78256 0.00514 0.11620 0.23996 1.17435 0.81433 0.72991 0.61572 0.85369 0.92589 0.83754 0.09960 0.22972 0.09556 0.51646 0.27161 0.50962 0.26975 0.51123 0.28402 0.51535 0.27602 0.51236 0.27911 0.51505 0.28737 0.51536 0.28939 0.51265 0.28133 0.51319 0.30250 0.51495 0.28523 0.51453 0.27013 0.51486 0.26692 0.51152 0.25900 0.51214 0.27399 0.51685 0.25712 0.51688 0.25812 0.51679 0.26717 0.51669 0.26770 0.51612 0.27909 0.51417 0.30877 0.50321 0.22071 0.50219 0.23380 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 N N 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 H H -0.243440 -0.569899 0.236134 0.177080 -0.538409 -0.547194 -0.377557 -0.382048 -0.376824 0.136923 0.226300 -0.441192 -0.349180 -0.424518 -0.367651 -0.259619 -0.241591 -0.376305 0.211934 0.220635 0.204752 0.208630 0.208521 0.197580 0.195254 0.206017 0.184312 0.199823 0.215345 0.218216 0.229480 0.213874 0.226036 0.224990 0.216048 0.215606 0.204793 0.177062 0.276079 0.264004 0.00000 1.04518205e+00 5.01233044e-01 -2.37286935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6566 1.2740 -0.6031 3.0074 -91.5363 -108.3441 -111.3439 -6.2939 -3.1409 -4.4690 12.2051 -4.6027 -7.6025 -6.2939 -3.1409 -4.4690 59.1305 -32.1848 0.0254 -14.7598 -23.9796 7.7768 3.2725 1.4306 -1.2375 -6.0715 -3126.8976 -3018.4872 -399.6715 25.0842 69.5114 1.8141 -56.3712 37.7526 -22.1653 -1176.5775 -678.7657 -624.4064 -65.9484 -40.9525 -19.1523 0 -731.4081327 9.438E-9 3.76E-5 9.0742195,-3.4219579,-5.6522616,-4.679351,-2.3351832,-3.3225631 C01 [X(C16H22N2)] 1.0451821 0.501233 -0.2372869 @ 0.000064301 0.000021809 -0.000023824 -0.000003440 0.000114005 0.000155650 -0.000140048 0.000019839 0.000017649 0.000116925 0.000066941 -0.000016910 -0.000017764 -0.000004479 0.000042719 0.000058946 -0.000046619 0.000022733 -0.000039308 0.000020819 -0.000018635 -0.000032080 0.000031979 -0.000020694 0.000026395 -0.000030953 0.000042303 -0.000081321 -0.000022160 0.000006117 0.000019624 -0.000073079 0.000008829 0.000004123 -0.000048148 -0.000045564 0.000023359 0.000035115 0.000024855 0.000053926 -0.000021210 -0.000015454 -0.000033379 0.000017682 0.000005778 -0.000026381 0.000030140 0.000003351 0.000031003 -0.000005847 -0.000005574 -0.000068355 -0.000084033 -0.000132634 0.000023361 -0.000006669 0.000001074 -0.000001564 0.000007930 -0.000019532 -0.000023556 0.000001726 -0.000014056 -0.000004493 -0.000014732 -0.000000473 0.000002901 -0.000010949 0.000011103 -0.000004583 -0.000015113 -0.000013339 0.000001744 -0.000015769 -0.000014340 0.000003634 -0.000015607 0.000011329 -0.000019123 0.000000044 -0.000027276 -0.000006007 -0.000007101 -0.000010513 -0.000023213 0.000011783 0.000024980 0.000001512 0.000036104 0.000011037 -0.000003753 0.000003155 -0.000005918 0.000007393 0.000004503 0.000013283 0.000002608 0.000000970 -0.000003570 0.000013879 0.000007282 -0.000001207 0.000025333 -0.000019170 -0.000002218 -0.000001800 -0.000002120 0.000002760 0.000025214 0.000017107 0.000009013 0.000005628 0.000024029 0.000014407 0.000021194 0.000013917 -0.000039768 -0.000002840 -0.000043118 0.000002529 220.18459999999993 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000028831 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5951.inp" -scrdir="/scratch/" chk=000028831-Freq.chk nprocshared=8 mem=31GB #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 000028831 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 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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| 0.000285 0.000069 0.059459 0.016031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.278397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.8727424479 224 520 224 66 66 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 40 40 40 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 0 220.18459999999993 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997357 0.000000 1.418516 5.792768 0.000000 2.298404 6.907631 1.400320 0.000000 2.570027 5.795755 1.508664 2.614788 0.000000 3.765035 8.143129 2.598530 1.511991 3.223434 0.000000 3.740038 6.241378 2.568982 3.215317 1.554822 3.295544 0.000000 4.496955 8.109110 3.208379 2.582062 3.304895 1.552446 2.630032 0.000000 4.620067 7.703592 3.249049 3.261859 2.618853 2.614990 1.549448 1.549383 0.000000 2.294882 6.920889 2.292489 1.449220 3.770636 2.645754 4.507433 3.806174 4.665281 0.000000 1.403008 5.791030 2.292236 2.329188 3.735334 3.799953 4.736124 4.785073 5.320710 1.441069 0.000000 1.469036 3.859271 2.583459 3.722863 3.120146 5.132679 4.326703 5.686457 5.520718 3.714349 2.539249 0.000000 2.520429 2.477831 3.400762 4.505927 3.712405 5.829155 4.472514 6.046869 5.818675 4.526450 3.419715 1.547362 0.000000 3.629118 8.015407 3.697900 2.638571 5.148503 3.337570 5.759101 4.549234 5.686572 1.420347 2.464336 4.968139 5.716589 0.000000 2.555089 5.945260 3.679885 3.680999 5.070077 5.089457 6.086396 6.106631 6.713918 2.498131 1.413111 3.147404 3.869971 2.879965 0.000000 4.186555 8.119268 4.662769 3.853710 6.167610 4.727160 6.895933 5.902008 6.989606 2.439957 2.803949 5.287449 5.982709 1.408902 2.470132 0.000000 3.772963 7.183859 4.655497 4.255755 6.135253 5.445711 7.033742 6.561379 7.427217 2.835845 2.416673 4.542761 5.198411 2.467634 1.410670 1.426367 0.000000 3.879473 1.475023 4.809691 5.990090 4.904266 7.315277 5.674328 7.505025 7.122987 5.975192 4.751210 2.563623 1.542388 7.127630 4.940299 7.244851 6.277968 0.000000 2.666264 4.962139 2.157179 3.486252 1.105545 4.289459 2.174334 4.333012 3.533733 4.416410 4.025144 2.644669 3.089975 5.834000 5.208915 6.690362 6.429712 4.052450 0.000000 3.227827 6.695974 2.153368 3.001380 1.111056 3.339251 2.173820 3.581212 2.788930 4.218459 4.307213 3.785724 4.620751 5.530405 5.638970 6.603011 6.648241 5.700901 1.771411 0.000000 4.213677 8.737664 3.000500 2.168335 3.359227 1.111753 3.593356 2.173149 2.799017 3.305219 4.368254 5.509172 6.389443 3.985414 5.660960 5.346270 6.048601 7.802148 4.439350 3.096785 0.000000 4.415857 8.858269 3.462069 2.139402 4.285896 1.107008 4.322468 2.174601 3.535433 2.733051 4.106067 5.856198 6.538584 2.918074 5.220800 4.318318 5.284656 8.056405 5.323657 4.419741 1.769705 0.000000 3.700958 5.651657 2.769599 3.368328 2.185680 3.620955 1.108112 2.841521 2.185608 4.455036 4.599831 4.231089 4.038901 5.654228 5.854502 6.698524 6.783161 5.281109 2.568610 3.088589 4.198274 4.510075 0.000000 4.544691 6.355432 3.486048 4.274314 2.167938 4.310003 1.108898 3.545592 2.167913 5.562815 5.674840 4.862558 4.897868 6.845279 6.994693 7.959665 8.023743 5.879035 2.386513 2.538901 4.455754 5.352739 1.780380 0.000000 5.556862 9.184385 4.266934 3.500249 4.316732 2.172322 3.544584 1.109149 2.165986 4.625440 5.742558 6.780040 7.152044 5.140446 7.024653 6.520863 7.339816 8.609881 5.358752 4.439285 2.532886 2.403084 3.794327 4.310868 0.000000 4.462627 7.649854 3.370436 2.782393 3.635736 2.182465 2.842678 1.108285 2.184816 3.757546 4.655373 5.606464 5.722998 4.435266 5.880958 5.686742 6.302725 7.199127 4.530997 4.192829 3.088053 2.558298 2.604318 3.794302 1.780508 0.000000 4.978670 8.347044 3.571815 3.587037 2.813329 2.814035 2.179076 2.179440 1.111170 5.031864 5.711274 5.868985 6.386413 6.043306 7.123220 7.374563 7.837453 7.633339 3.746228 2.524854 2.539706 3.757332 3.095737 2.536009 2.533231 3.095629 0.000000 5.588006 8.166948 4.266760 4.279916 3.537152 3.537403 2.166371 2.170173 1.108839 5.634673 6.294914 6.401704 6.508524 6.588055 7.663565 7.890143 8.357375 7.752408 4.304914 3.740334 3.751380 4.313180 2.551103 2.395092 2.399277 2.551287 1.774975 0.000000 2.092521 4.151086 3.409863 4.356493 4.116522 5.830453 5.394060 6.563240 6.516096 4.026325 2.663976 1.106179 2.185694 5.097441 2.785226 5.144684 4.175888 2.772442 3.675235 4.654544 6.172674 6.442139 5.307601 5.947471 7.635194 6.486484 6.812357 7.437668 0.000000 2.111112 4.171004 2.786402 4.087658 2.837576 5.354135 4.169781 5.852793 5.427967 4.365370 3.364411 1.105881 2.187532 5.692041 4.094747 6.136843 5.469616 2.826426 2.135450 3.291126 5.540510 6.205728 4.300698 4.508602 6.926499 5.936668 5.617081 6.302821 1.770208 0.000000 2.818251 2.683983 3.234756 4.383650 3.207061 5.518967 3.659749 5.470774 5.078731 4.709769 3.874560 2.192918 1.105711 5.971565 4.595731 6.449269 5.864406 2.166749 2.573022 4.208009 6.096124 6.310316 3.137901 3.988448 6.559487 5.123352 5.718933 5.652174 3.103811 2.530931 0.000000 2.728199 2.736967 3.702722 4.533970 4.323150 5.880014 4.944769 6.124448 6.147835 4.290157 3.190454 2.174715 1.108613 5.298295 3.403361 5.413744 4.597835 2.182810 3.915731 5.293742 6.584578 6.433015 4.344675 5.517390 7.202023 5.643591 6.823674 6.817232 2.551842 3.093286 1.778958 0.000000 4.486734 8.928462 4.264047 2.981490 5.595775 3.157519 6.017768 4.342760 5.657623 2.191876 3.466713 5.894946 6.623426 1.096267 3.976163 2.177599 3.460236 8.081565 6.416566 5.885151 3.767475 2.409707 5.966822 7.115020 4.710073 4.296989 5.969981 6.489217 6.110770 6.543614 6.757996 6.226949 0.000000 2.903358 5.365367 4.235926 4.526199 5.467644 5.997039 6.559223 6.933182 7.377548 3.498387 2.199236 2.953480 3.560113 3.975736 1.095842 3.462713 2.180126 4.336478 5.385956 6.064112 6.531664 6.229551 6.295646 7.365200 7.907891 6.686062 7.789386 8.311421 2.289863 3.910115 4.476801 3.116362 5.071882 0.000000 5.281555 9.096102 5.704280 4.787304 7.199874 5.467195 7.861845 6.632609 7.834673 3.435350 3.899760 6.371957 7.031025 2.172561 3.452531 1.095997 2.182285 8.267327 7.763465 7.602459 6.063870 4.879424 7.651934 8.943153 7.126950 6.401466 8.210254 8.696666 6.183261 7.225605 7.499921 6.402870 2.505129 4.353739 0.000000 4.702532 7.591265 5.692638 5.350036 7.149840 6.533836 8.071509 7.640605 8.509845 3.931667 3.414554 5.268530 5.835096 3.451776 2.170905 2.184696 1.095994 6.738900 7.365814 7.669898 7.126409 6.329795 7.780017 9.041378 8.406696 7.342147 8.929009 9.429293 4.732424 6.214429 6.603455 5.163910 4.353400 2.503686 2.500357 0.000000 4.188152 2.099652 4.951683 6.256506 4.758719 7.508926 5.584412 7.667303 7.084965 6.429924 5.261833 2.801073 2.174950 7.679580 5.607495 7.910973 6.996177 1.108101 3.762761 5.416260 7.862330 8.350971 5.362267 5.615152 8.762710 7.491908 7.476650 7.703143 3.099468 2.610406 2.507577 3.093953 8.598981 5.043941 8.966885 7.515371 0.000000 4.117320 2.184967 5.265811 6.362090 5.570504 7.781196 6.509166 8.157678 7.896853 6.125813 4.770986 2.764273 2.176268 7.166103 4.666165 7.086755 5.964053 1.119863 4.777969 6.289433 8.244922 8.448116 6.163458 6.796949 9.265552 7.873281 8.356786 8.609473 2.506358 3.130682 3.086650 2.541623 8.188319 3.865397 8.067262 6.275676 1.786091 0.000000 5.898065 1.024145 6.699571 7.863494 6.602067 9.096443 7.055781 9.046739 8.553608 7.890689 6.721375 4.659924 3.400341 8.992489 6.818011 9.058272 8.063761 2.118340 5.688975 7.441288 9.647217 9.840436 6.512424 7.059172 10.119824 8.613791 9.157584 8.984878 4.856491 4.834292 3.601414 3.724730 9.921277 6.152345 10.029606 8.409708 2.403284 2.595951 0.000000 5.154488 1.025046 6.007695 6.974523 6.206230 8.220332 6.576294 8.190012 7.954853 6.840421 5.734304 4.185164 2.731521 7.808398 5.748394 7.810300 6.867901 2.109406 5.500854 7.177941 8.917208 8.833202 5.862814 6.812093 9.246497 7.616321 8.685320 8.404147 4.407496 4.719595 3.008606 2.559323 8.720622 5.179572 8.725711 7.202334 2.990136 2.563937 1.698680 0.000000 C16H22N2 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 0 220.18459999999993 AuxInfo=1/0/N:9,8,7,16,17,13,6,14,5,15,18,12,4,10,3,11,2,1/CRV:4.3,5.3,8.3,10.3,13.3,14.3,15.3,16.3/rA:40NNC3C3CCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4296710 0.3454420 0.2065410 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= 11628 NPrTT= 58414 LenC2= 10577 LenP2D= 34266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -731.045070441224 -731.120385264923 -0.075314823699 -731.347180196324 -0.226794931402 -731.360414893759 -0.013234697435 -731.406813067480 -0.046398173720 -731.408031983813 -0.001218916333 -731.408128445371 -0.000096461558 -731.408154961312 -0.000026515941 -731.408156314127 -0.000001352815 -731.408164224466 -0.000007910338 -731.408164537270 -0.000000312804 -731.408164474545 0.000000062724 -731.408164689060 -0.000000214515 -731.408164693816 -0.000000004756 -731.408164693924 -0.000000000107 -731.408164693969 -0.000000000045 -731.408164694008 -0.000000000040 -731.408164694 17 7.275094923704e+02 -4.306144938566e+03 1.543354539053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239421. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.45D+02 1.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D+02 2.26D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.62D-01 6.53D-02. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 9.67D-05 6.45D-04. 59 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.85D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.67D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.097 2.289 233.448 11.564 13.377 120.257 352.946 11.661 420.941 34.019 45.345 209.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2362.800S Wed May 3 16:10:10 2017 -14.03217 -13.97420 -9.93985 -9.92648 -9.92069 -9.91919 -9.90162 -9.89687 -9.89267 -9.89194 -9.88736 -9.88724 -9.88707 -9.88681 -9.88651 -9.88412 -9.88343 -9.87978 -0.88990 -0.80088 -0.75600 -0.74125 -0.71558 -0.69003 -0.67945 -0.65110 -0.64662 -0.61284 -0.58211 -0.56416 -0.54137 -0.52459 -0.51516 -0.49511 -0.48001 -0.45284 -0.44705 -0.43718 -0.41730 -0.40827 -0.39870 -0.39415 -0.38422 -0.37994 -0.37608 -0.37113 -0.36658 -0.35929 -0.34619 -0.34284 -0.32311 -0.32160 -0.31530 -0.30922 -0.30279 -0.29719 -0.29555 -0.28470 -0.27846 -0.27049 -0.26612 -0.26392 -0.22562 -0.18224 -0.17620 -0.15778 -0.03020 0.00213 0.03411 0.05881 0.06695 0.08851 0.09150 0.09768 0.10548 0.10921 0.11743 0.12357 0.12733 0.12967 0.13609 0.13872 0.14105 0.14195 0.14901 0.15146 0.15702 0.15834 0.16963 0.17196 0.18179 0.18710 0.19288 0.19752 0.20345 0.20691 0.21029 0.21274 0.21555 0.22300 0.22971 0.23551 0.24914 0.25829 0.26461 0.26798 0.27257 0.27722 0.28423 0.29258 0.29377 0.29962 0.30722 0.31334 0.31818 0.32126 0.32754 0.34215 0.34403 0.35587 0.36209 0.36552 0.37279 0.37879 0.38347 0.38761 0.38983 0.40220 0.40424 0.40948 0.41348 0.42251 0.42661 0.43361 0.43431 0.44273 0.45625 0.46061 0.47367 0.48389 0.49404 0.50010 0.51027 0.51400 0.52177 0.55370 0.55832 0.56453 0.57457 0.59234 0.60976 0.61506 0.62499 0.63215 0.63750 0.64361 0.67395 0.68169 0.68659 0.71534 0.74446 0.79424 0.81388 0.83314 0.85595 0.87818 0.88814 0.92138 0.93651 0.94568 0.95520 0.96443 0.96734 0.97878 0.98779 0.99711 1.00020 1.00618 1.02576 1.03009 1.04512 1.06248 1.08094 1.10159 1.11527 1.12697 1.13779 1.14422 1.14765 1.15446 1.18246 1.19517 1.21903 1.22348 1.25065 1.26759 1.30079 1.30630 1.33231 1.35622 1.37674 1.41618 1.43812 1.43973 1.48442 1.59028 22.33791 22.49776 22.51321 22.54861 22.59508 22.59966 22.60864 22.62035 22.65279 22.67319 22.68969 22.69756 22.69960 22.70758 22.78668 22.84747 31.46474 31.56838 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 N N 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 H H -0.243387 -0.569923 0.235944 0.177176 -0.538245 -0.547414 -0.377680 -0.381820 -0.376842 0.137105 0.225866 -0.441272 -0.349129 -0.424469 -0.367470 -0.259657 -0.241589 -0.376253 0.211924 0.220602 0.204827 0.208664 0.208545 0.197589 0.195245 0.205981 0.184320 0.199824 0.215356 0.218256 0.229472 0.213873 0.226022 0.224971 0.216065 0.215610 0.204779 0.177053 0.276079 0.264002 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 N N C C C C C C C C C C C C C C C C -0.243387 -0.029842 0.235944 0.177176 -0.105719 -0.133922 0.028455 0.019405 0.007302 0.137105 0.225866 -0.007660 0.094216 -0.198448 -0.142498 -0.043593 -0.025979 0.005579 0.00000 -1.01094929e+00 -5.65892305e-01 -2.39729001e-01 2.04097497e+02 2.28949787e+00 2.33448300e+02 1.15635456e+01 1.33772333e+01 1.20256764e+02 -0.0006 -0.0003 0.0002 7.0840 10.9237 12.9980 31.9781 43.6430 58.7421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7374 43.3679 58.6750 69.6774 108.0486 120.6915 154.9466 166.1696 180.7414 227.4275 240.6420 253.2807 263.8114 299.0775 329.9474 350.6346 367.1505 393.9279 434.0514 453.8053 464.4107 512.1932 542.2517 579.0743 584.6217 596.3958 604.9410 667.0929 691.7179 743.9231 756.7930 757.2994 766.3789 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