Gaussian 09 GINC-KIMIK2111 CBGUSER 000005025 EM64L-G09RevD.01 14-Apr-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 230.19929999999988 0 1 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29498.inp" -scrdir="/scratch/" chk=000005025.chk nprocshared=8 mem=21GB #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 000005025 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 14 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 1 1 1 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 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 1.0078250 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 4 25 3 7 20 8 21 22 5 23 24 6 26 27 9 28 29 30 31 32 10 11 12 13 14 33 15 34 17 35 18 36 16 37 16 38 39 19 40 19 41 42 1.4561 1.4581 1.0197 1.5359 1.5255 1.0982 1.5105 1.0986 1.0994 1.528 1.0936 1.0967 1.5309 1.098 1.0981 1.5074 1.0977 1.0978 1.093 1.0947 1.0963 1.3856 1.3855 1.3871 1.3869 1.3948 1.086 1.3949 1.0862 1.3948 1.0862 1.3949 1.0863 1.3947 1.0861 1.3949 1.0861 1.0861 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 7 2 2 2 8 8 21 1 1 1 5 5 23 4 4 4 6 6 26 5 5 5 9 9 28 2 2 2 30 30 31 3 3 10 6 6 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 25 25 3 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 10 11 11 12 13 13 14 33 33 15 34 34 17 35 35 18 36 36 16 37 37 16 38 38 15 39 39 19 40 40 19 41 41 18 42 42 110.8922 109.8711 109.6119 110.2099 108.5729 109.2187 110.8362 108.9542 109.0214 112.9621 110.9648 110.0533 110.0453 107.5118 104.9401 110.3162 112.1859 110.4736 105.8406 109.5236 108.3654 111.09 109.8503 109.6844 109.5663 109.8729 106.6764 111.7114 110.1052 110.1743 109.5833 109.3829 105.7049 111.6319 112.6683 111.9854 104.3326 107.1275 108.6678 119.319 119.327 121.354 119.4302 119.4393 121.1305 119.3264 121.4679 119.1975 119.3157 121.2389 119.4452 119.4369 121.1224 119.4406 119.4324 121.1222 119.4453 119.9951 120.009 119.9955 119.9996 120.0073 119.9931 120.0093 119.9947 119.996 120.0012 120.0116 119.9872 120.0021 120.0067 119.9911 119.9969 120.0022 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 25 25 25 2 2 2 25 25 25 1 1 1 7 7 7 20 20 20 1 1 1 3 3 3 20 20 20 2 2 21 21 22 22 1 1 1 23 23 23 24 24 24 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 3 3 11 11 3 3 10 10 6 6 13 13 6 6 12 12 8 8 33 33 8 8 34 34 9 9 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 40 40 13 13 41 41 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 7 20 3 7 20 5 23 24 5 23 24 8 21 22 8 21 22 8 21 22 30 31 32 30 31 32 30 31 32 10 11 10 11 10 11 6 26 27 6 26 27 6 26 27 9 28 29 9 28 29 9 28 29 12 13 12 13 12 13 14 33 14 33 15 34 15 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 19 40 19 40 19 41 19 41 15 39 15 39 14 39 14 39 18 42 18 42 17 42 17 42 178.7709 -59.6582 59.1091 57.4406 179.0114 -62.2212 179.5677 61.8364 -59.1925 -58.9496 -176.6809 62.2902 -159.6467 76.2289 -39.4781 80.1373 -43.9871 -159.694 -39.8247 -163.9492 80.3439 -170.8812 72.1032 -50.7644 -49.6948 -166.7104 70.422 70.2271 -46.7885 -169.6561 -89.9724 90.0033 34.6548 -145.3695 148.4141 -31.6102 179.1351 57.7461 -59.2019 -59.2905 179.3205 62.3726 57.3315 -64.0576 178.9945 178.4649 -59.5341 56.6708 -59.9799 62.0212 178.2261 56.912 178.9131 -64.8821 -89.976 89.9985 147.7233 -32.3022 32.2731 -147.7524 179.9878 -1.06 0.0125 178.9647 -179.9787 -0.1494 -0.0034 179.8258 179.9893 0.1101 0.0152 -179.864 -179.9912 -0.1014 -0.0171 179.8727 -0.0128 179.7594 -178.989 0.7832 -0.0054 179.9685 -179.8378 0.1362 -0.013 -179.9637 179.8683 -0.0823 0.0167 179.961 -179.8749 0.0693 0.0041 179.9556 -179.7681 0.1834 0.0051 -179.9464 -179.9689 0.0796 0.0129 -179.9803 179.9636 -0.0296 -0.0148 179.9784 -179.959 0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10316 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00236 0.00344 0.00374 0.00407 0.00489 0.00805 0.00925 0.01592 0.01605 0.02155 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02161 0.02178 0.02185 0.02203 0.02210 0.02213 0.02217 0.02237 0.02259 0.02354 0.03553 0.04124 0.04154 0.04358 0.04429 0.04847 0.05257 0.05398 0.05484 0.05575 0.05628 0.05708 0.06101 0.08301 0.08453 0.09213 0.09349 0.12136 0.12215 0.12768 0.12824 0.13053 0.15600 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16046 0.16065 0.16101 0.17834 0.18818 0.21845 0.21958 0.21992 0.22000 0.22001 0.22006 0.22149 0.22865 0.23432 0.23689 0.24760 0.25191 0.26380 0.27941 0.29441 0.29816 0.31205 0.31478 0.31905 0.33772 0.33836 0.33900 0.33911 0.33922 0.33946 0.33999 0.34032 0.34123 0.34365 0.34629 0.34846 0.35216 0.35248 0.35255 0.35264 0.35267 0.35270 0.35273 0.35275 0.35284 0.35422 0.37627 0.39772 0.42321 0.42350 0.42958 0.43054 0.44463 0.46359 0.46412 0.46489 0.46514 0.47337 0.47571 0.47873 0.50471 RFO step: Lambda=-1.92146565D-08. 1 2 3 0.00211804 0.00000162 0.00000000 0.00000087 0.00000004 0.00000004 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 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 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 2.80912 2.79527 1.94915 2.94523 2.91454 2.11978 2.87303 2.09024 2.09875 2.91249 2.09193 2.12003 2.93524 2.09792 2.09103 2.87585 2.09368 2.09432 2.08584 2.08703 2.08902 2.68074 2.68383 2.68240 2.68121 2.67216 2.07308 2.66920 2.07425 2.66997 2.07406 2.67154 2.07411 2.67165 2.07135 2.67366 2.07147 2.07085 2.67323 2.07144 2.67218 2.07148 2.07088 2.03463 1.92782 1.92528 1.87673 1.93454 1.94311 1.94881 1.87811 1.88243 1.98652 1.88119 1.88151 1.93496 1.90870 1.86643 1.92970 1.89916 1.96530 1.90070 1.90655 1.86025 1.96427 1.91680 1.90049 1.90173 1.91758 1.86011 1.96214 1.90081 1.89314 1.92008 1.92056 1.86428 1.92712 1.94633 1.91651 1.88018 1.90293 1.88968 2.11546 2.10385 2.06380 2.10662 2.11135 2.06472 2.11184 2.08076 2.09058 2.11223 2.08266 2.08826 2.11140 2.08214 2.08963 2.11164 2.08206 2.08948 2.09679 2.09190 2.09450 2.09656 2.09299 2.09362 2.08516 2.09921 2.09881 2.09690 2.09250 2.09378 2.09647 2.09268 2.09402 2.08523 2.09877 2.09918 2.99786 -1.15075 0.94466 0.78253 2.91711 -1.27067 -3.04823 1.14823 -0.91012 -0.83165 -2.91837 1.30646 -3.02006 1.10940 -0.89965 1.13741 -1.01631 -3.02536 -0.92511 -3.07884 1.19530 -3.06277 1.13068 -0.96392 -0.97077 -3.06050 1.12808 1.08917 -1.00056 -3.09516 -1.81220 1.31583 0.31199 -2.84317 2.36576 -0.78940 -3.12529 1.03600 -0.99473 -1.03950 3.12179 1.09107 0.98582 -1.13608 3.11638 3.13646 -1.01417 1.00866 -1.01628 1.11627 3.13910 1.01559 -3.13504 -1.11220 -1.46389 1.64330 2.69769 -0.47830 0.64826 -2.52774 3.12607 -0.01901 -0.00225 3.13585 -3.12640 0.02507 0.00202 -3.12969 3.10578 -0.04092 -0.00231 3.13417 -3.10525 0.04132 0.00275 -3.13387 0.00057 3.13873 -3.13751 0.00065 -0.00010 -3.13670 3.13158 -0.00502 0.00005 3.13719 -3.13642 0.00073 -0.00092 -3.13781 3.13568 -0.00122 0.00139 3.13825 -3.13677 0.00010 -0.00162 -3.13849 3.13498 -0.00189 0.00183 3.13875 -3.13531 0.00161 -0.00140 -3.13832 3.13549 -0.00142 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00009 -0.00026 -0.00011 0.00006 -0.00001 0.00006 -0.00004 0.00004 0.00006 -0.00023 -0.00009 0.00011 0.00012 0.00003 -0.00008 0.00000 -0.00001 -0.00009 0.00010 0.00008 0.00005 0.00007 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00003 0.00000 -0.00004 0.00007 0.00006 0.00010 -0.00005 -0.00013 -0.00005 -0.00006 0.00003 0.00003 -0.00012 0.00009 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00022 0.00030 0.00062 0.00065 0.00074 -0.00039 -0.00023 -0.00033 -0.00074 -0.00058 -0.00068 -0.00065 -0.00066 -0.00053 -0.00069 -0.00069 -0.00056 -0.00075 -0.00075 -0.00062 -0.00040 -0.00042 -0.00046 -0.00047 -0.00049 -0.00053 -0.00045 -0.00047 -0.00052 -0.00014 -0.00021 -0.00032 -0.00039 -0.00015 -0.00022 -0.00063 -0.00064 -0.00063 -0.00073 -0.00075 -0.00074 -0.00063 -0.00064 -0.00063 -0.00111 -0.00106 -0.00108 -0.00103 -0.00098 -0.00100 -0.00111 -0.00106 -0.00108 0.00253 0.00259 0.00247 0.00252 0.00250 0.00255 -0.00006 -0.00003 0.00000 0.00004 0.00009 0.00008 0.00003 0.00002 0.00005 0.00004 0.00000 -0.00002 -0.00003 -0.00008 0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00007 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00002 0.00004 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 2.80919 2.79544 1.94918 2.94548 2.91440 2.11975 2.87290 2.09020 2.09875 2.91245 2.09189 2.11997 2.93530 2.09791 2.09102 2.87584 2.09366 2.09433 2.08584 2.08703 2.08902 2.68075 2.68381 2.68240 2.68117 2.67214 2.07307 2.66920 2.07424 2.66995 2.07405 2.67157 2.07409 2.67165 2.07135 2.67365 2.07147 2.07085 2.67324 2.07144 2.67215 2.07147 2.07088 2.03463 1.92773 1.92502 1.87662 1.93460 1.94310 1.94887 1.87807 1.88247 1.98658 1.88096 1.88142 1.93506 1.90883 1.86646 1.92962 1.89916 1.96529 1.90061 1.90665 1.86033 1.96431 1.91687 1.90047 1.90167 1.91756 1.86008 1.96210 1.90087 1.89313 1.92011 1.92056 1.86423 1.92719 1.94639 1.91661 1.88012 1.90279 1.88963 2.11540 2.10388 2.06383 2.10650 2.11144 2.06475 2.11182 2.08076 2.09059 2.11220 2.08269 2.08825 2.11139 2.08219 2.08960 2.11162 2.08209 2.08946 2.09678 2.09193 2.09447 2.09656 2.09301 2.09360 2.08517 2.09920 2.09881 2.09690 2.09251 2.09377 2.09647 2.09268 2.09403 2.08523 2.09876 2.09918 2.99804 -1.15053 0.94496 0.78315 2.91776 -1.26993 -3.04862 1.14800 -0.91045 -0.83239 -2.91895 1.30578 -3.02072 1.10874 -0.90017 1.13672 -1.01700 -3.02592 -0.92586 -3.07959 1.19468 -3.06318 1.13026 -0.96438 -0.97124 -3.06099 1.12756 1.08872 -1.00103 -3.09568 -1.81234 1.31562 0.31166 -2.84357 2.36561 -0.78962 -3.12592 1.03535 -0.99536 -1.04023 3.12105 1.09033 0.98519 -1.13672 3.11575 3.13534 -1.01523 1.00757 -1.01731 1.11529 3.13810 1.01448 -3.13609 -1.11329 -1.46135 1.64589 2.70016 -0.47578 0.65076 -2.52518 3.12601 -0.01903 -0.00225 3.13589 -3.12631 0.02515 0.00205 -3.12968 3.10583 -0.04089 -0.00232 3.13416 -3.10528 0.04124 0.00277 -3.13390 0.00056 3.13869 -3.13756 0.00057 -0.00015 -3.13674 3.13154 -0.00505 0.00003 3.13718 -3.13642 0.00073 -0.00093 -3.13784 3.13571 -0.00120 0.00138 3.13825 -3.13675 0.00012 -0.00158 -3.13845 3.13500 -0.00187 0.00185 3.13879 -3.13529 0.00164 -0.00141 -3.13834 3.13550 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.007639 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679547e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 4 25 3 7 20 8 21 22 5 23 24 6 26 27 9 28 29 30 31 32 10 11 12 13 14 33 15 34 17 35 18 36 16 37 16 38 39 19 40 19 41 42 1.4865 1.4792 1.0314 1.5586 1.5423 1.1217 1.5203 1.1061 1.1106 1.5412 1.107 1.1219 1.5533 1.1102 1.1065 1.5218 1.1079 1.1083 1.1038 1.1044 1.1055 1.4186 1.4202 1.4195 1.4188 1.414 1.097 1.4125 1.0976 1.4129 1.0975 1.4137 1.0976 1.4138 1.0961 1.4148 1.0962 1.0958 1.4146 1.0962 1.4141 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 3 3 7 2 2 2 8 8 21 1 1 1 5 5 23 4 4 4 6 6 26 5 5 5 9 9 28 2 2 2 30 30 31 3 3 10 6 6 12 8 8 14 8 8 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 25 25 3 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 10 11 11 12 13 13 14 33 33 15 34 34 17 35 35 18 36 36 16 37 37 16 38 38 15 39 39 19 40 40 19 41 41 18 42 42 116.5755 110.4559 110.3105 107.5289 110.8408 111.3321 111.6587 107.6077 107.8553 113.8194 107.7845 107.8025 110.8649 109.3607 106.9385 110.5636 108.8139 112.6034 108.9023 109.2371 106.5843 112.5443 109.8244 108.8899 108.961 109.8692 106.5764 112.4221 108.9086 108.4691 110.0127 110.0399 106.8151 110.4161 111.5164 109.808 107.7263 109.0297 108.2705 121.2068 120.542 118.2468 120.7004 120.9716 118.2996 120.9996 119.2187 119.7813 121.0216 119.3276 119.6484 120.9746 119.2981 119.7267 120.9882 119.293 119.7182 120.1371 119.8568 120.0058 120.124 119.9197 119.9557 119.4707 120.2756 120.2532 120.1435 119.8916 119.9645 120.119 119.9017 119.9788 119.4749 120.2505 120.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 25 25 25 2 2 2 25 25 25 1 1 1 7 7 7 20 20 20 1 1 1 3 3 3 20 20 20 2 2 21 21 22 22 1 1 1 23 23 23 24 24 24 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 3 3 11 11 3 3 10 10 6 6 13 13 6 6 12 12 8 8 33 33 8 8 34 34 9 9 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 40 40 13 13 41 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 3 7 20 3 7 20 5 23 24 5 23 24 8 21 22 8 21 22 8 21 22 30 31 32 30 31 32 30 31 32 10 11 10 11 10 11 6 26 27 6 26 27 6 26 27 9 28 29 9 28 29 9 28 29 12 13 12 13 12 13 14 33 14 33 15 34 15 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 19 40 19 40 19 41 19 41 15 39 15 39 14 39 14 39 18 42 18 42 17 42 17 171.7646 -65.9331 54.1248 44.8357 167.138 -72.8041 -174.6506 65.7887 -52.1462 -47.6499 -167.2106 74.8545 -173.0369 63.5638 -51.546 65.1689 -58.2303 -173.3402 -53.0052 -176.4044 68.4857 -175.4839 64.7833 -55.2284 -55.621 -175.3538 64.6345 62.4048 -57.328 -177.3397 -103.8313 75.3913 17.8755 -162.9019 135.5478 -45.2296 -179.0662 59.3582 -56.9939 -59.5588 178.8655 62.5134 56.4832 -65.0925 178.5555 179.7057 -58.1078 57.7919 -58.2288 63.9577 179.8574 58.1892 -179.6244 -63.7246 -83.8746 94.1542 154.5664 -27.4048 37.1426 -144.8287 179.1108 -1.089 -0.1291 179.6711 -179.1295 1.4365 0.1158 -179.3183 177.9478 -2.3446 -0.1326 179.575 -177.9176 2.3676 0.1574 -179.5574 0.0329 179.8362 -179.7662 0.0371 -0.006 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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0.04391 0.12575 0.19464 1.17437 0.81415 0.75453 0.51496 0.91671 0.91509 0.79644 0.16208 -0.02055 0.22138 0.52456 0.25741 0.51528 0.25879 0.51758 0.28542 0.52271 0.26052 0.52293 0.29350 0.51470 0.25543 0.51882 0.28204 0.51542 0.24816 0.51796 0.27704 0.51792 0.27725 0.51679 0.23814 0.51794 0.25548 0.51106 0.25669 0.52126 0.23083 0.52128 0.23824 0.52106 0.23645 0.52132 0.23767 0.52141 0.24880 0.52128 0.25038 0.52070 0.24732 0.52129 0.25048 0.52140 0.25083 0.52077 0.24806 -0.2827 0.6380 0.8092 1.0686 -113.1901 -104.3353 -120.5978 0.6070 -4.9193 0.1647 -0.4823 8.3724 -7.8901 0.6070 -4.9193 0.1647 -10.1191 13.9319 -3.4498 1.3618 0.9775 -7.3864 2.5489 2.1507 -1.8525 2.1209 -13897.9211 -790.0334 -396.1809 57.4184 -553.2305 -22.7303 15.7415 32.2335 2.3663 -2324.0515 -2703.2033 -209.3207 65.8309 -3.0001 -7.6629 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 0 230.19929999999988 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486521 0.000000 2.456504 1.558550 0.000000 1.479191 2.522931 3.834414 0.000000 2.482921 3.857756 4.912198 1.541224 0.000000 3.873637 5.092644 6.316579 2.573647 1.553265 0.000000 2.493953 1.542310 2.565571 3.089699 4.503312 5.522549 0.000000 3.837122 2.579616 1.520344 5.075367 6.298804 7.620901 3.135610 0.000000 5.038576 6.387563 7.460297 3.928587 2.555749 1.521835 6.894859 8.847003 0.000000 4.816027 3.557269 2.561011 6.050128 7.292882 8.608205 3.569041 1.418588 9.844168 0.000000 4.557841 3.300723 2.554015 5.626370 6.871318 8.098186 4.027112 1.420224 9.349592 2.436480 0.000000 5.713258 7.101141 8.106382 4.728043 3.352196 2.556683 7.440048 9.543584 1.419465 10.411367 10.208122 0.000000 5.836311 7.167834 8.156246 4.801710 3.447540 2.559574 7.877413 9.518272 1.418837 10.630762 9.866790 2.436713 0.000000 6.118893 4.769025 3.863136 7.280396 8.589142 9.853328 4.678848 2.465395 11.136932 1.414045 2.819288 11.751215 11.895270 0.000000 5.916119 4.579359 3.857481 6.930179 8.232001 9.408624 5.037199 2.465726 10.699800 2.819811 1.412480 11.569748 11.214574 2.443094 0.000000 6.589283 5.192245 4.374730 7.667862 9.008928 10.217766 5.316361 2.854488 11.530029 2.450655 2.450060 12.286435 12.165482 1.413776 1.414840 0.000000 6.945296 8.376697 9.281716 6.050883 4.598191 3.859467 8.784095 10.752003 2.464845 11.631776 11.414159 1.412886 2.819518 12.992639 12.796312 13.534490 0.000000 7.047646 8.434016 9.325853 6.109415 4.668913 3.862160 9.159083 10.729959 2.465188 11.829546 11.109628 2.819906 1.413719 13.123915 12.475770 13.425016 2.443190 0.000000 7.538883 8.979067 9.842775 6.646709 5.146356 4.375164 9.567851 11.302611 2.853802 12.296328 11.832675 2.450452 2.450392 13.639203 13.220214 14.070123 1.414610 1.414056 0.000000 2.163614 1.121742 2.178324 2.785072 4.181684 5.244809 2.167476 2.756347 6.602120 3.908501 2.968612 7.492147 7.242302 4.905718 4.192558 5.026550 8.777937 8.565723 9.261544 0.000000 2.698919 2.169252 1.106107 4.131125 5.048090 6.505819 2.766508 2.175505 7.554379 2.678105 3.453947 8.016902 8.353420 4.083280 4.629727 4.885220 9.149712 9.447114 9.813496 3.082005 0.000000 2.601163 2.172776 1.110610 3.973970 4.821795 6.273395 3.503088 2.159729 7.292248 3.356789 2.757203 8.013906 7.821441 4.549098 4.124211 4.860299 9.101334 8.932251 9.523893 2.537352 1.781217 0.000000 2.114145 2.824714 4.244687 1.107002 2.169389 2.803434 2.792248 5.376990 4.213226 6.154732 6.042906 4.808998 5.291282 7.355732 7.261157 7.849105 6.199279 6.582122 6.972751 3.190454 4.414317 4.632405 0.000000 2.173069 2.789807 4.170218 1.121871 2.184796 2.789937 3.452086 5.215337 4.211349 6.306577 5.490017 5.242955 4.864832 7.415371 6.731652 7.604697 6.546948 6.248153 6.980053 2.581238 4.714562 4.236154 1.786896 0.000000 1.031444 2.084545 2.543904 2.076307 2.606705 4.087770 3.386300 3.972486 5.062043 5.089609 4.559548 5.809557 5.654716 6.383860 5.967444 6.759000 6.923723 6.794395 7.363289 2.552241 2.849969 2.231814 2.970724 2.574979 0.000000 2.734004 4.112254 4.941934 2.183666 1.110170 2.183048 5.067939 6.338758 2.783578 7.453515 6.787691 3.733240 3.238287 8.738613 8.175241 9.060987 4.769187 4.391976 5.047078 4.331438 5.159284 4.601855 3.091350 2.552039 2.419673 0.000000 2.699289 4.134803 5.015640 2.168877 1.106527 2.192108 4.634742 6.475874 2.796031 7.329515 7.240021 3.115229 3.858061 8.688007 8.611175 9.262931 4.304702 4.871186 5.059696 4.709627 4.905792 4.985528 2.505938 3.095804 2.860251 1.777022 0.000000 4.165797 5.209651 6.499643 2.795414 2.180709 1.107930 5.719780 7.689915 2.167382 8.766437 7.979864 3.429676 2.690357 9.930484 9.240453 10.147842 4.609198 4.088412 4.876527 5.121419 6.864278 6.413188 3.132361 2.547561 4.334875 2.530076 3.098340 0.000000 4.147149 5.233456 6.562085 2.786119 2.175215 1.108266 5.345802 7.810535 2.167981 8.668638 8.375568 2.728605 3.400136 9.893900 9.636343 10.336805 4.113325 4.588384 4.877441 5.451428 6.681491 6.699594 2.558354 3.095132 4.598949 3.089540 2.533735 1.779375 0.000000 3.449403 2.187403 2.781895 4.109261 5.564554 6.559801 1.103777 2.769753 7.960758 2.935570 3.583122 8.534715 8.909325 3.832035 4.348947 4.458071 9.884062 10.210763 10.655189 2.519044 3.071243 3.817093 3.830115 4.310144 4.229761 6.072000 5.729887 6.674076 6.371223 0.000000 2.810901 2.201794 3.533284 2.838101 4.283302 5.025823 1.104409 4.108283 6.470655 4.585260 4.804206 7.042418 7.493583 5.585844 5.766731 6.113360 8.431976 8.813972 9.233670 2.502271 3.801360 4.351863 2.263874 3.061570 3.789994 4.995954 4.532035 5.149336 4.706183 1.783355 0.000000 2.710261 2.180890 2.846034 3.401932 4.591013 5.669296 1.105461 3.575584 6.924688 3.750024 4.711868 7.268284 8.011817 4.956946 5.720445 5.827890 8.570145 9.211358 9.464213 3.090593 2.594875 3.801095 2.988555 4.050484 3.602627 5.226870 4.454670 6.066223 5.420323 1.798908 1.790884 0.000000 4.789572 3.708151 2.763272 6.042818 7.202476 8.536393 3.486850 2.176049 9.718747 1.097027 3.431442 10.142857 10.603752 2.178066 3.916827 3.442669 11.341203 11.756728 12.100546 4.326243 2.436026 3.653321 6.038739 6.478957 5.144164 7.451408 7.080326 8.826825 8.522778 2.990247 4.540303 3.337015 0.000000 4.319190 3.262263 2.753241 5.267202 6.424891 7.599205 4.288798 2.179212 8.808996 3.432470 1.097645 9.770772 9.197570 3.916888 2.175734 3.441987 10.942702 10.433200 11.249203 2.689238 3.796573 2.611018 5.838466 4.986399 4.167593 6.217983 6.916966 7.382995 7.987801 4.061663 4.932174 5.066407 4.339944 0.000000 5.512553 6.837804 7.864347 4.569783 3.386669 2.756396 6.973487 9.281365 2.178126 10.027583 10.057813 1.097544 3.432326 11.368752 11.394246 12.000770 2.176862 3.917433 3.442713 7.335760 7.678260 7.910599 4.428616 5.229668 5.770650 4.025501 2.930503 3.762913 2.542400 8.062581 6.559743 6.689019 9.671988 9.730747 0.000000 5.737890 6.960951 7.955977 4.704896 3.553374 2.761367 7.782477 9.235264 2.177530 10.429868 9.431847 3.432419 1.097573 11.632853 10.743392 11.779529 3.917072 2.177542 3.442593 6.874582 8.293003 7.560016 5.319027 4.532524 5.490185 3.171829 4.221039 2.469962 3.714269 8.754994 7.396991 8.061314 10.516003 8.679028 4.340497 0.000000 6.940231 5.622615 4.737886 8.096517 9.398396 10.656992 5.325957 3.454288 11.936603 2.178124 3.915381 12.468477 12.762246 1.096112 3.438252 2.179484 13.710113 13.979006 14.425610 5.854425 4.770890 5.480602 8.074480 8.301323 7.263355 9.610848 9.416221 10.790975 10.625916 4.436492 6.215524 5.454057 2.504612 5.012975 12.015277 12.552976 0.000000 6.621379 5.336074 4.730521 7.531468 8.812947 9.917888 5.880215 3.455286 11.204248 3.915966 2.177446 12.164331 11.615664 3.437801 1.096176 2.179957 13.379046 12.881411 13.715543 4.769193 5.589242 4.846375 7.922361 7.192197 6.604644 8.685590 9.291190 9.640708 10.197839 5.217289 6.504408 6.653342 5.012978 2.502224 12.059700 11.054499 4.346332 0.000000 7.666210 6.252325 5.470573 8.707559 10.071131 11.248736 6.299441 3.950332 12.580751 3.444981 3.444079 13.352474 13.205219 2.182158 2.182877 1.095847 14.610559 14.476284 15.141538 6.032256 5.961364 5.935086 8.860483 8.598588 7.841881 10.125744 10.343122 11.142691 11.349084 5.376136 7.042043 6.814472 4.348953 4.347511 13.060788 12.791620 2.514411 2.514308 0.000000 7.616566 9.040268 9.901823 6.792565 5.386404 4.733005 9.341492 11.383519 3.454279 12.174085 12.138478 2.177495 3.915658 13.552265 13.518854 14.180948 1.096161 3.437968 2.179831 9.532323 9.664569 9.774290 6.835732 7.387616 7.643529 5.638913 4.921584 5.563154 4.821726 10.442127 9.007103 9.015503 11.796607 11.733397 2.503403 5.013206 14.210980 14.155697 15.260977 0.000000 7.781644 9.134186 9.974925 6.884779 5.493242 4.736642 9.961190 11.346043 3.454543 12.508084 11.624577 3.916065 2.178369 13.775024 12.974497 13.994176 3.438171 1.096179 2.179502 9.182063 10.160456 9.492362 7.444927 6.911636 7.433831 5.064239 5.784935 4.784153 5.531738 10.986718 9.635357 10.077437 12.498949 10.876076 5.013589 2.504285 14.669170 13.308834 15.031183 4.346258 0.000000 8.558877 10.013020 10.819591 7.717075 6.203479 5.470998 10.619894 12.292464 3.949663 13.281755 12.828308 3.444448 3.444740 14.635359 14.222611 15.076411 2.182655 2.182409 1.095864 10.311153 10.757608 10.462852 8.050168 8.059411 8.339399 6.051389 6.063587 5.952745 5.953524 11.710514 10.308135 10.483094 13.066611 12.234972 4.348387 4.348725 15.416067 14.714122 16.152020 2.514179 2.514263 0.000000 1.4803449 0.0876655 0.0859122 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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10191 LenP2D= 31994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.11D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -753.013086483833 -753.151859880854 -0.138773397021 -753.387609626966 -0.235749746112 -753.388489411105 -0.000879784139 -753.393261281317 -0.004771870212 -753.393449238665 -0.000187957348 -753.393468108129 -0.000018869464 -753.393525328370 -0.000057220240 -753.393525709421 -0.000000381051 -753.393525685958 0.000000023464 -753.393525762763 -0.000000076805 -753.393525766521 -0.000000003758 -753.393525766797 -0.000000000276 -753.393525766833 -0.000000000036 -753.393525766840 -0.000000000006 -753.393525767 15 7.505567516399e+02 -4.262261191351e+03 1.501678720301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11235038e-01 2.51007889e-01 3.18369643e-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 7 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 1 1 1 0.004614193 -0.009526948 -0.006609602 -0.006745530 -0.011732050 -0.006828477 -0.004436406 0.005481988 -0.006844657 0.019418952 0.002224641 -0.011222250 -0.002030881 0.001053265 0.003134974 0.004038041 0.000788093 0.002259041 -0.008971328 -0.008063545 0.010364021 0.032619344 -0.009019102 -0.014897692 -0.028062800 -0.004870294 0.016170271 -0.012967426 -0.012204140 0.003084574 -0.005747910 0.014997460 0.004998629 0.008126940 -0.011613826 -0.006415117 0.006640642 0.014117237 -0.001351057 -0.008087511 -0.010040597 0.002752873 -0.003324313 0.012614936 0.002948468 -0.012735091 0.002193536 0.005378828 0.006181131 -0.010257661 -0.005326821 0.004613597 0.012108813 -0.000811674 0.012671329 0.001906623 -0.005110579 -0.007965075 0.007310935 0.011064851 0.003712114 -0.006009594 -0.000167908 0.005739979 0.005711150 -0.001806664 -0.005444114 -0.005311358 0.001172631 -0.000089027 0.006456474 0.014985484 0.002249527 0.008442721 -0.006991178 0.001762705 0.006694019 -0.003346896 -0.000543898 -0.003345960 -0.003698842 -0.002841451 0.005357710 0.003922073 -0.002661370 -0.006895757 0.001069560 -0.008777848 0.000596507 0.000216052 0.004800343 -0.000324333 0.003820074 0.004067665 -0.000596424 -0.005654866 0.003832531 -0.005025379 -0.002671015 0.005551599 0.003917074 -0.002532912 -0.004384483 -0.005525054 0.001540793 -0.004912760 0.003962740 0.003527053 -0.004643362 -0.005079162 0.001249670 -0.002592462 0.006373674 0.001254411 -0.006309001 0.001212557 0.002330498 0.003938823 -0.005218686 -0.002414573 0.003286315 0.006243154 -0.000156976 0.006408278 0.000894563 -0.002385076 0.032619344 0.007743857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -753.412404261368 -753.412528671219 -0.000124409851 -753.412743968997 -0.000215297778 -753.412743643207 0.000000325789 -753.412744420889 -0.000000777682 -753.412744502906 -0.000000082017 -753.412744520017 -0.000000017110 -753.412744520394 -0.000000000377 -753.412744520454 -0.000000000060 -753.412744520469 -0.000000000014 -753.412744520 10 7.492499716849e+02 -4.215718590066e+03 1.479192284807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973734 -9.925917 -9.914010 -9.911751 -9.910995 -9.904061 -9.903694 -9.903009 -9.902851 -9.902819 -9.901639 -9.901341 -9.900773 -9.900500 -9.899994 -9.898265 -9.895664 -9.893017 -9.873948 -0.819665 -0.774329 -0.773296 -0.721701 -0.704189 -0.671999 -0.670435 -0.669370 -0.649217 -0.614082 -0.593482 -0.543663 -0.541676 -0.539770 -0.524334 -0.516014 -0.502968 -0.456768 -0.454047 -0.435688 -0.418540 -0.413609 -0.409665 -0.401823 -0.394597 -0.391140 -0.382252 -0.369352 -0.368545 -0.363352 -0.356379 -0.340087 -0.338528 -0.334698 -0.323713 -0.318330 -0.309785 -0.305060 -0.302506 -0.297467 -0.295421 -0.289810 -0.288406 -0.282491 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2.333269 1.925398 2.110659 2.199961 2.195310 2.100171 2.114229 2.408319 3.204440 2.963957 1.933775 2.055570 1.806659 1.806944 2.372594 2.407884 2.545102 2.375620 2.351443 2.420786 2.435074 2.815858 2.934966 2.935881 2.908095 2.970136 2.931233 2.952497 2.922684 2.982539 2.863924 3.036735 2.854874 2.849282 3.075807 2.995593 2.981788 2.943709 2.761210 2.817059 2.664168 2.676445 2.644038 2.657225 2.597178 2.608621 2.564332 2.579581 2.768681 2.704722 2.666648 2.690267 2.747400 2.680394 2.739312 2.695899 2.797739 2.822338 2.841093 2.965863 2.927767 3.537391 57.408323 57.407415 57.413163 57.414129 57.407041 57.406346 57.406309 57.411099 57.399770 57.395153 57.383635 57.387498 57.394927 57.393680 57.380026 57.393051 57.381818 57.381662 80.071760 7.492499716849D+02 PT3080.900S 2017-04-14T07:47:24.000+02:00 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 N 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 H H H -0.260363 -0.036792 -0.610830 -0.365315 -0.423127 -0.562421 -0.772653 0.511174 0.525065 -0.423906 -0.433956 -0.428694 -0.430519 -0.247838 -0.236068 -0.248564 -0.237385 -0.238270 -0.249158 0.218036 0.225933 0.197003 0.216770 0.183571 0.229870 0.199144 0.236413 0.204994 0.204832 0.245071 0.226582 0.232242 0.247901 0.240478 0.242485 0.241017 0.229790 0.228338 0.231980 0.228228 0.227769 0.231170 0.00000 -9.90406 -9.90369 -9.90301 -9.90285 -9.90282 -9.90164 -9.90134 -9.90077 -9.90050 -9.89999 -9.89826 -9.89566 -9.89302 -9.87395 -0.81967 -0.77433 -0.77330 -0.72170 -0.70419 -0.67200 -0.67044 -0.66937 -0.64922 -0.61408 -0.59348 -0.54366 -0.54168 -0.53977 -0.52433 -0.51601 -0.50297 -0.45677 -0.45405 -0.43569 -0.41854 -0.41361 -0.40967 -0.40182 -0.39460 -0.39114 -0.38225 -0.36935 -0.36854 -0.36335 -0.35638 -0.34009 -0.33853 -0.33470 -0.32371 -0.31833 -0.30979 -0.30506 -0.30251 -0.29747 -0.29542 -0.28981 -0.28841 -0.28249 -0.27689 -0.22293 -0.22171 -0.21528 -0.21272 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97373 -9.92592 -9.91401 -9.91175 -9.91099 -9.90406 -9.90369 -9.90301 -9.90285 -9.90282 -9.90164 -9.90134 -9.90077 -9.90050 -9.89999 -9.89826 -9.89566 -9.89302 -9.87395 -0.81967 -0.77433 -0.77330 -0.72170 -0.70419 -0.67200 -0.67044 -0.66937 -0.64922 -0.61408 -0.59348 -0.54366 -0.54168 -0.53977 -0.52433 -0.51601 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15938 0.83095 0.83190 0.79280 0.89964 1.13750 1.00073 0.08428 0.33575 0.22821 1.17443 0.81414 0.73441 0.54674 0.78711 0.90106 0.87552 -0.00523 0.15265 0.04918 1.17427 0.81410 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-0.552228 -0.714724 0.499624 0.505013 -0.426360 -0.398249 -0.404721 -0.421264 -0.230039 -0.233670 -0.243500 -0.230415 -0.227189 -0.244153 0.198771 0.232020 0.192817 0.206995 0.172658 0.238919 0.195012 0.231421 0.201614 0.202674 0.237414 0.217547 0.218241 0.235416 0.229604 0.231759 0.230301 0.223833 0.222859 0.227097 0.222782 0.222439 0.226556 0.00000 -5.08737304e-02 2.96121929e-01 1.97020528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1293 0.7527 0.5008 0.9132 -112.4037 -106.8200 -119.2335 1.0711 -4.8319 2.4020 0.4154 5.9991 -6.4144 1.0711 -4.8319 2.4020 -33.4567 16.8011 5.3279 8.2964 0.1489 -22.8189 6.1752 1.6613 1.1152 -10.8387 -14462.3086 -749.9734 -485.7873 65.8569 -537.5869 -61.1665 16.8347 32.7814 -7.3930 -2459.3173 -2822.8248 -208.3132 134.1733 -2.7072 -23.5058 0 -753.4127445 6.344E-9 1.43E-5 0.3088244,4.4601567,-4.7689811,0.7963713,-3.5924035,1.7858414 C01 [X(C18H23N1)] -0.0508737 0.2961219 0.1970205 @ -0.000026383 -0.000016164 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-0.000008852 0.000000819 -0.000000109 -0.000003519 -0.000000495 -0.000000610 -0.000012990 -0.000003042 -0.000000173 -0.000014535 -0.000005497 -0.000008660 -0.000005999 -0.000003150 -0.000001034 0.000008372 -0.000003012 -0.000003988 -0.000000593 0.000009482 0.000003297 0.000001057 -0.000012190 0.000004434 -0.000004787 0.000005285 -0.000001398 0.000006176 -0.000004574 -0.000000680 -0.000004665 0.000011857 0.000001054 -0.000000848 0.000003339 -0.000000567 0.000005704 -0.000007416 0.000000023 0.000000150 0.000008632 -0.000002092 0.000005407 0.000000907 230.19929999999988 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000005025 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30753.inp" -scrdir="/scratch/" chk=000005025-Freq.chk nprocshared=8 mem=21GB #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 000005025 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 14 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 1 1 1 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 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 1.0078250 2 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 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 (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| 0.000055 0.000018 0.085795 0.026712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.657387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.8635701627 236 548 236 69 69 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 42 42 42 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 0 230.19929999999988 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486520 0.000000 2.456505 1.558550 0.000000 1.479191 2.522931 3.834415 0.000000 2.482921 3.857756 4.912198 1.541224 0.000000 3.873637 5.092644 6.316580 2.573647 1.553265 0.000000 2.493953 1.542310 2.565571 3.089698 4.503311 5.522549 0.000000 3.837122 2.579617 1.520344 5.075367 6.298805 7.620902 3.135611 0.000000 5.038576 6.387563 7.460297 3.928587 2.555749 1.521835 6.894858 8.847004 0.000000 4.816027 3.557269 2.561011 6.050128 7.292882 8.608205 3.569041 1.418587 9.844168 0.000000 4.557841 3.300723 2.554015 5.626371 6.871319 8.098186 4.027113 1.420224 9.349592 2.436480 0.000000 5.713259 7.101141 8.106383 4.728043 3.352196 2.556683 7.440047 9.543584 1.419465 10.411367 10.208123 0.000000 5.836311 7.167833 8.156247 4.801710 3.447540 2.559574 7.877413 9.518273 1.418837 10.630762 9.866791 2.436713 0.000000 6.118893 4.769025 3.863135 7.280395 8.589142 9.853328 4.678848 2.465394 11.136931 1.414045 2.819288 11.751215 11.895270 0.000000 5.916119 4.579359 3.857480 6.930179 8.232001 9.408624 5.037199 2.465726 10.699800 2.819811 1.412480 11.569748 11.214574 2.443094 0.000000 6.589283 5.192245 4.374729 7.667862 9.008929 10.217767 5.316361 2.854487 11.530028 2.450655 2.450060 12.286435 12.165482 1.413776 1.414840 0.000000 6.945296 8.376697 9.281716 6.050883 4.598190 3.859467 8.784095 10.752003 2.464845 11.631776 11.414160 1.412886 2.819518 12.992639 12.796312 13.534490 0.000000 7.047646 8.434015 9.325853 6.109415 4.668913 3.862160 9.159082 10.729959 2.465189 11.829546 11.109629 2.819906 1.413719 13.123914 12.475769 13.425016 2.443190 0.000000 7.538883 8.979067 9.842775 6.646710 5.146356 4.375165 9.567851 11.302612 2.853802 12.296328 11.832676 2.450452 2.450392 13.639203 13.220214 14.070123 1.414610 1.414056 0.000000 2.163614 1.121742 2.178323 2.785073 4.181684 5.244809 2.167476 2.756347 6.602120 3.908501 2.968612 7.492147 7.242302 4.905718 4.192557 5.026550 8.777937 8.565723 9.261545 0.000000 2.698919 2.169252 1.106109 4.131125 5.048090 6.505819 2.766509 2.175506 7.554379 2.678105 3.453948 8.016902 8.353419 4.083280 4.629728 4.885220 9.149712 9.447114 9.813496 3.082006 0.000000 2.601163 2.172776 1.110610 3.973970 4.821795 6.273395 3.503088 2.159730 7.292248 3.356789 2.757204 8.013906 7.821441 4.549098 4.124211 4.860299 9.101334 8.932251 9.523893 2.537352 1.781217 0.000000 2.114145 2.824714 4.244687 1.107001 2.169389 2.803434 2.792248 5.376990 4.213226 6.154732 6.042906 4.808998 5.291282 7.355731 7.261156 7.849105 6.199280 6.582122 6.972751 3.190454 4.414317 4.632405 0.000000 2.173069 2.789807 4.170218 1.121871 2.184796 2.789936 3.452086 5.215338 4.211348 6.306578 5.490017 5.242955 4.864831 7.415371 6.731653 7.604698 6.546947 6.248152 6.980052 2.581239 4.714562 4.236153 1.786896 0.000000 1.031444 2.084545 2.543904 2.076307 2.606705 4.087770 3.386300 3.972487 5.062043 5.089609 4.559549 5.809558 5.654716 6.383860 5.967444 6.759000 6.923723 6.794395 7.363289 2.552242 2.849969 2.231814 2.970723 2.574979 0.000000 2.734004 4.112253 4.941934 2.183666 1.110171 2.183049 5.067939 6.338758 2.783578 7.453515 6.787691 3.733241 3.238287 8.738612 8.175240 9.060987 4.769187 4.391977 5.047078 4.331438 5.159284 4.601854 3.091351 2.552038 2.419673 0.000000 2.699289 4.134804 5.015642 2.168877 1.106527 2.192108 4.634742 6.475875 2.796030 7.329516 7.240022 3.115228 3.858061 8.688007 8.611176 9.262932 4.304702 4.871186 5.059696 4.709628 4.905793 4.985528 2.505939 3.095804 2.860251 1.777023 0.000000 4.165797 5.209651 6.499643 2.795414 2.180709 1.107929 5.719780 7.689915 2.167382 8.766436 7.979865 3.429676 2.690357 9.930484 9.240453 10.147842 4.609198 4.088412 4.876528 5.121419 6.864278 6.413188 3.132361 2.547560 4.334875 2.530077 3.098340 0.000000 4.147149 5.233456 6.562086 2.786119 2.175215 1.108265 5.345802 7.810536 2.167980 8.668638 8.375568 2.728605 3.400135 9.893900 9.636343 10.336805 4.113324 4.588384 4.877441 5.451429 6.681492 6.699594 2.558355 3.095131 4.598949 3.089541 2.533734 1.779374 0.000000 3.449403 2.187404 2.781895 4.109261 5.564554 6.559801 1.103777 2.769754 7.960757 2.935570 3.583123 8.534714 8.909325 3.832036 4.348947 4.458072 9.884062 10.210762 10.655189 2.519044 3.071244 3.817093 3.830114 4.310144 4.229761 6.071999 5.729887 6.674075 6.371223 0.000000 2.810901 2.201795 3.533284 2.838101 4.283303 5.025824 1.104409 4.108283 6.470655 4.585260 4.804207 7.042418 7.493583 5.585843 5.766731 6.113360 8.431976 8.813972 9.233671 2.502272 3.801360 4.351863 2.263874 3.061570 3.789994 4.995954 4.532035 5.149336 4.706184 1.783354 0.000000 2.710261 2.180890 2.846034 3.401931 4.591013 5.669295 1.105461 3.575584 6.924687 3.750024 4.711869 7.268283 8.011816 4.956945 5.720445 5.827890 8.570145 9.211357 9.464213 3.090593 2.594875 3.801095 2.988554 4.050484 3.602626 5.226869 4.454670 6.066222 5.420323 1.798908 1.790883 0.000000 4.789572 3.708152 2.763271 6.042817 7.202476 8.536393 3.486850 2.176049 9.718746 1.097027 3.431442 10.142857 10.603751 2.178065 3.916827 3.442670 11.341203 11.756728 12.100546 4.326243 2.436026 3.653321 6.038738 6.478957 5.144164 7.451408 7.080326 8.826824 8.522779 2.990247 4.540302 3.337015 0.000000 4.319191 3.262263 2.753241 5.267203 6.424892 7.599205 4.288799 2.179213 8.808996 3.432471 1.097645 9.770772 9.197570 3.916888 2.175734 3.441987 10.942702 10.433200 11.249203 2.689238 3.796574 2.611018 5.838467 4.986399 4.167593 6.217983 6.916967 7.382995 7.987801 4.061664 4.932174 5.066407 4.339944 0.000000 5.512553 6.837804 7.864347 4.569783 3.386668 2.756396 6.973486 9.281366 2.178126 10.027583 10.057813 1.097544 3.432325 11.368752 11.394246 12.000770 2.176862 3.917432 3.442713 7.335760 7.678260 7.910599 4.428616 5.229667 5.770649 4.025501 2.930502 3.762913 2.542400 8.062580 6.559743 6.689018 9.671987 9.730747 0.000000 5.737891 6.960951 7.955978 4.704896 3.553374 2.761367 7.782478 9.235265 2.177530 10.429868 9.431848 3.432419 1.097573 11.632853 10.743393 11.779530 3.917071 2.177541 3.442593 6.874582 8.293004 7.560016 5.319027 4.532524 5.490185 3.171829 4.221039 2.469962 3.714268 8.754994 7.396992 8.061313 10.516003 8.679028 4.340497 0.000000 6.940231 5.622615 4.737886 8.096517 9.398396 10.656993 5.325957 3.454287 11.936603 2.178124 3.915380 12.468477 12.762246 1.096112 3.438252 2.179484 13.710113 13.979006 14.425610 5.854425 4.770890 5.480601 8.074480 8.301323 7.263355 9.610847 9.416221 10.790974 10.625917 4.436493 6.215523 5.454058 2.504612 5.012975 12.015277 12.552976 0.000000 6.621378 5.336073 4.730520 7.531467 8.812947 9.917888 5.880215 3.455286 11.204247 3.915966 2.177445 12.164331 11.615664 3.437802 1.096176 2.179957 13.379045 12.881411 13.715543 4.769193 5.589243 4.846375 7.922360 7.192197 6.604644 8.685590 9.291190 9.640708 10.197839 5.217290 6.504407 6.653342 5.012978 2.502223 12.059700 11.054499 4.346332 0.000000 7.666210 6.252326 5.470573 8.707560 10.071132 11.248737 6.299442 3.950332 12.580752 3.444981 3.444079 13.352475 13.205220 2.182159 2.182878 1.095847 14.610560 14.476284 15.141538 6.032256 5.961365 5.935087 8.860483 8.598589 7.841882 10.125745 10.343123 11.142692 11.349084 5.376137 7.042043 6.814473 4.348954 4.347512 13.060789 12.791621 2.514411 2.514308 0.000000 7.616566 9.040268 9.901823 6.792565 5.386404 4.733005 9.341492 11.383519 3.454279 12.174085 12.138478 2.177495 3.915657 13.552264 13.518854 14.180948 1.096161 3.437968 2.179831 9.532323 9.664569 9.774289 6.835732 7.387615 7.643528 5.638913 4.921583 5.563154 4.821726 10.442127 9.007103 9.015502 11.796607 11.733397 2.503403 5.013206 14.210980 14.155697 15.260977 0.000000 7.781644 9.134186 9.974926 6.884780 5.493242 4.736642 9.961190 11.346044 3.454544 12.508085 11.624578 3.916066 2.178369 13.775024 12.974497 13.994176 3.438171 1.096180 2.179503 9.182063 10.160457 9.492362 7.444928 6.911636 7.433832 5.064239 5.784935 4.784154 5.531738 10.986718 9.635358 10.077437 12.498949 10.876076 5.013589 2.504285 14.669170 13.308834 15.031184 4.346259 0.000000 8.558877 10.013020 10.819592 7.717075 6.203479 5.470998 10.619894 12.292465 3.949664 13.281755 12.828308 3.444448 3.444740 14.635358 14.222610 15.076411 2.182655 2.182408 1.095863 10.311154 10.757608 10.462852 8.050168 8.059410 8.339399 6.051389 6.063587 5.952745 5.953523 11.710513 10.308136 10.483094 13.066611 12.234973 4.348386 4.348725 15.416067 14.714122 16.152020 2.514180 2.514262 0.000000 C18H23N 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 0 230.19929999999988 AuxInfo=1/0/N:7,19,16,17,18,14,15,5,12,13,10,11,6,4,3,2,9,8,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:42NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s2;s3;s6;s8;s8;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4803447 0.0876655 0.0859122 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= 12880 NPrTT= 64729 LenC2= 10191 LenP2D= 31994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.11D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -753.067773232122 -753.193580861870 -0.125807629748 -753.407908159227 -0.214327297357 -753.408213022000 -0.000304862773 -753.412480849125 -0.004267827126 -753.412545801751 -0.000064952626 -753.412563404751 -0.000017603000 -753.412708845062 -0.000145440310 -753.412709126670 -0.000000281608 -753.412709114191 0.000000012479 -753.412709173937 -0.000000059746 -753.412709179587 -0.000000005650 -753.412709179877 -0.000000000290 -753.412709179900 -0.000000000023 -753.412709179886 0.000000000014 -753.412709180 15 7.492500920189e+02 -4.215718619366e+03 1.479192248004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 2818572288 MDV= 2427320306 LenX= 2427320306 LenY= 2427264169 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730822. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.72D+02 7.25D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 9.73D+01 2.00D+00. 126 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.99D-01 5.43D-02. 126 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.68D-05 8.81D-04. 60 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.45D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.73D-13 5.88D-08. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.44D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.653 4.047 185.773 -28.036 12.524 129.143 407.067 13.189 380.880 -69.043 40.470 223.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2146.500S 2017-04-14T07:52:15.000+02:00 -13.97373 -9.92591 -9.91401 -9.91175 -9.91099 -9.90407 -9.90370 -9.90301 -9.90286 -9.90282 -9.90164 -9.90135 -9.90078 -9.90050 -9.89999 -9.89826 -9.89566 -9.89302 -9.87394 -0.81966 -0.77433 -0.77330 -0.72170 -0.70419 -0.67200 -0.67044 -0.66937 -0.64922 -0.61408 -0.59348 -0.54366 -0.54168 -0.53977 -0.52434 -0.51601 -0.50297 -0.45677 -0.45405 -0.43569 -0.41854 -0.41361 -0.40966 -0.40182 -0.39460 -0.39114 -0.38225 -0.36935 -0.36854 -0.36335 -0.35638 -0.34009 -0.33853 -0.33470 -0.32371 -0.31833 -0.30979 -0.30506 -0.30251 -0.29747 -0.29542 -0.28981 -0.28841 -0.28249 -0.27689 -0.22293 -0.22171 -0.21528 -0.21272 -0.16494 -0.03593 -0.03420 -0.03387 -0.03184 0.06946 0.08770 0.09087 0.09137 0.09638 0.09786 0.10702 0.11115 0.11667 0.12722 0.13047 0.13300 0.13677 0.13901 0.14062 0.14376 0.14526 0.14970 0.15933 0.15960 0.16371 0.16980 0.17515 0.18153 0.18403 0.19022 0.19676 0.20052 0.20627 0.21407 0.21632 0.22687 0.22855 0.23613 0.24384 0.25012 0.25382 0.26566 0.26836 0.27099 0.28299 0.28898 0.29337 0.29498 0.29954 0.30688 0.31518 0.32226 0.32759 0.32899 0.33493 0.34091 0.34963 0.35318 0.35570 0.36134 0.36538 0.36976 0.37233 0.37505 0.37940 0.38335 0.39646 0.40537 0.40674 0.40867 0.41040 0.41378 0.41477 0.42967 0.43404 0.43980 0.44050 0.44642 0.46402 0.47329 0.48240 0.49174 0.49624 0.50904 0.51179 0.51775 0.53595 0.54450 0.56573 0.58011 0.58690 0.59677 0.61552 0.61649 0.63472 0.63650 0.65086 0.66025 0.66804 0.67537 0.72281 0.73016 0.74915 0.76127 0.77428 0.80164 0.82291 0.86710 0.88615 0.90569 0.91158 0.91805 0.92161 0.92802 0.93323 0.94093 0.95696 0.99508 1.00724 1.02127 1.02535 1.02900 1.04546 1.05086 1.05930 1.08247 1.09629 1.10234 1.10927 1.11319 1.13808 1.15398 1.15934 1.16469 1.18811 1.21231 1.22148 1.22963 1.24837 1.28882 1.31123 1.32588 1.36309 1.37612 1.42094 1.49193 1.49685 1.57973 22.32224 22.34203 22.50672 22.53322 22.55591 22.55716 22.55793 22.57921 22.63654 22.64305 22.65809 22.67081 22.67859 22.67937 22.68246 22.69135 22.78053 22.78073 31.53737 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 N 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 H H H -0.301143 -0.030060 -0.612872 -0.345438 -0.407285 -0.552220 -0.714623 0.499699 0.505030 -0.426412 -0.398291 -0.404743 -0.421250 -0.230051 -0.233689 -0.243476 -0.230398 -0.227201 -0.244147 0.198773 0.231958 0.192778 0.207000 0.172670 0.238924 0.195003 0.231418 0.201610 0.202672 0.237387 0.217532 0.218212 0.235429 0.229605 0.231761 0.230286 0.223832 0.222869 0.227084 0.222770 0.222446 0.226553 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 N C C C C C C C C C C C C C C C C C C -0.062219 0.168714 -0.188136 0.034232 0.019136 -0.147938 -0.041492 0.499699 0.505030 -0.190983 -0.168686 -0.172983 -0.190964 -0.006219 -0.010820 -0.016392 -0.007628 -0.004755 -0.017595 0.00000 -4.89304951e-02 3.06082556e-01 1.81728683e-01 2.75653365e+02 4.04651933e+00 1.85773470e+02 -2.80363661e+01 1.25241173e+01 1.29142935e+02 -21.5523 -5.6967 -2.4864 -0.0008 -0.0002 0.0006 8.4378 13.0277 28.1419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2683 12.3362 28.0608 35.2702 43.3156 65.6954 68.6824 108.9868 126.4636 132.3142 172.6244 224.0631 234.1457 259.1285 328.3135 334.4537 354.5951 379.6212 403.1144 404.4581 425.3696 466.3203 511.9963 521.0131 578.4903 598.4164 617.3756 617.8441 668.8537 705.3897 705.9056 752.6591 759.3946 760.5788 807.9380 819.5968 840.0942 852.1182 853.2804 863.7404 890.7678 915.9730 918.4267 944.9863 974.4555 975.0704 989.8409 990.1301 992.5596 993.0884 1023.6363 1026.7816 1029.3911 1038.5118 1044.4672 1051.4448 1075.4883 1094.2095 1103.7529 1130.3858 1152.9681 1171.0236 1171.2700 1173.0347 1186.0537 1186.9864 1210.2344 1216.8970 1221.5808 1252.6098 1257.5489 1276.0210 1281.4607 1314.1248 1325.7908 1327.0462 1332.9326 1343.3427 1369.0319 1381.6121 1382.0222 1383.9905 1438.8894 1439.8308 1460.6125 1468.2835 1469.1168 1471.5402 1480.6576 1483.1355 1483.4201 1484.4623 1497.2148 1591.9898 1592.7692 1614.0756 1614.3189 2832.5301 2837.9678 2961.2429 2968.3552 2977.5148 2985.1471 3007.0225 3022.1996 3039.5018 3052.8758 3082.0457 3091.2052 3112.5557 3112.6363 3114.0828 3117.4371 3130.3954 3131.2555 3141.8157 3142.5901 3161.0557 3161.1699 3404.9340 3.8299 3.9026 4.3786 3.6588 3.3350 2.8503 4.1986 1.9867 2.7953 3.0358 4.9819 1.4490 3.2323 2.6683 2.6274 2.4956 2.4077 3.2989 2.8180 2.8184 2.8158 2.5244 2.9550 3.3327 3.5311 4.4954 6.3584 6.2972 1.5108 1.7520 1.7545 1.8657 1.6415 1.2367 3.5524 3.8169 2.4237 1.2504 1.2541 1.2860 1.3993 1.4729 1.4865 2.0876 1.3876 1.3874 6.2928 6.1125 1.3143 1.3164 2.6694 2.1943 2.6481 1.6363 1.6294 3.0406 2.1224 1.5534 1.4756 1.6878 2.3687 1.1114 1.0540 1.5593 1.1157 1.1184 1.5935 2.3418 2.1672 1.3186 1.2661 1.1561 1.2475 1.3549 1.2909 1.2829 1.4060 1.4123 1.4386 6.2662 7.8946 1.2862 2.1489 2.1762 1.1854 1.1510 1.1105 1.0687 1.1105 1.8045 1.7696 1.3971 1.0910 6.0373 6.0446 6.1837 6.1775 1.0787 1.0739 1.0637 1.0627 1.0609 1.0360 1.0829 1.0993 1.0970 1.1025 1.0993 1.0994 1.0869 1.0870 1.0867 1.0865 1.0907 1.0911 1.0958 1.0959 1.1015 1.1015 1.0736 0.0001 0.0003 0.0020 0.0027 0.0037 0.0072 0.0117 0.0139 0.0263 0.0313 0.0875 0.0429 0.1044 0.1056 0.1669 0.1645 0.1784 0.2801 0.2698 0.2716 0.3002 0.3234 0.4564 0.5330 0.6962 0.9485 1.4279 1.4163 0.3982 0.5136 0.5151 0.6227 0.5577 0.4215 1.3663 1.5106 1.0078 0.5349 0.5380 0.5653 0.6542 0.7281 0.7388 1.0984 0.7763 0.7772 3.6327 3.5307 0.7629 0.7649 1.6480 1.3630 1.6533 1.0398 1.0473 1.9806 1.4464 1.0958 1.0592 1.2706 1.8552 0.8979 0.8520 1.2642 0.9247 0.9284 1.3752 2.0432 1.9054 1.2190 1.1796 1.1091 1.2070 1.3786 1.3369 1.3311 1.4718 1.5016 1.5886 7.0474 8.8840 1.4515 2.6213 2.6581 1.4900 1.4620 1.4121 1.3635 1.4344 2.3387 2.2944 1.8139 1.4409 9.0152 9.0349 9.4918 9.4851 5.0993 5.0958 5.4957 5.5166 5.5417 5.4393 5.7690 5.9158 5.9714 6.0540 6.1526 6.1895 6.2038 6.2052 6.2092 6.2210 6.2973 6.3029 6.3730 6.3769 6.4846 6.4853 7.3336 0.0612 0.0032 0.0297 0.1313 0.1725 0.1418 0.0512 1.6219 0.4177 3.1535 0.0569 0.1516 0.4079 1.6101 0.1002 0.7604 0.5548 4.0340 0.0010 0.0028 0.6803 11.5892 33.5377 6.2183 4.7686 16.5751 0.0733 0.2223 53.8294 70.7889 28.6409 80.8804 21.1566 6.3347 0.4110 4.3568 1.7014 0.0175 0.0329 0.0785 1.7681 0.5502 4.8433 0.1006 0.1168 0.0154 0.0678 0.0420 0.1463 0.0727 1.5319 7.4214 11.6703 4.9133 1.1265 0.7933 6.9016 17.7910 1.2630 2.4034 36.4957 6.2310 0.3083 42.3827 0.2265 0.5849 4.8988 0.1354 6.0769 22.5145 5.5588 6.2625 0.4490 18.3508 0.3690 2.2277 12.2954 33.1533 3.2421 1.8925 0.1169 19.5365 7.0528 6.9121 28.2631 11.5902 8.3824 1.1371 16.8810 2.2781 30.9740 4.7045 9.4264 1.3405 1.4203 20.7475 1.8018 45.3967 147.6646 40.4931 2.8435 52.9407 12.8532 39.4468 0.8695 18.0224 56.8181 40.0895 34.2322 12.7673 8.2066 8.3748 4.7695 11.0501 13.1970 45.9714 48.1607 36.2351 14.4851 3.4196 7 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 1 1 1 0.00 0.12 0.00 0.00 0.05 -0.01 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.10 0.01 0.02 -0.02 -0.11 -0.01 0.04 0.01 0.01 0.02 0.01 0.04 0.02 -0.08 -0.06 -0.02 0.11 -0.01 -0.03 0.11 0.03 0.00 -0.10 0.03 -0.07 -0.08 -0.08 -0.11 0.12 -0.03 -0.14 0.02 -0.01 -0.11 0.11 0.03 -0.08 -0.11 0.02 -0.14 0.00 -0.02 -0.01 0.06 0.04 0.21 -0.08 -0.02 0.21 0.10 -0.01 0.09 -0.01 0.01 0.08 0.01 -0.02 0.16 0.04 0.01 0.07 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