Gaussian 09 GINC-KIMIK2034 CBGUSER 000158405 EM64L-G09RevD.01 2-Sep-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 246.20199999999988 0 1 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30940.inp" -scrdir="/scratch/" chk=000158405.chk nprocshared=4 mem=7GB #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 000158405 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 13 36 37 14 38 39 6 10 11 7 10 12 15 16 11 13 17 12 14 18 21 22 23 15 16 24 25 19 26 27 20 28 29 30 31 32 33 34 35 1.347 1.3471 1.4123 1.0119 1.0095 1.4123 1.012 1.0095 1.4051 1.3985 1.4058 1.4052 1.3985 1.4058 1.3923 1.3923 1.3917 1.389 1.4933 1.3916 1.389 1.4934 1.0892 1.0886 1.0885 1.397 1.397 1.0896 1.0895 1.5257 1.0984 1.0954 1.5257 1.0954 1.0984 1.095 1.0946 1.0954 1.0954 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 36 14 14 38 6 6 10 7 7 10 1 1 4 1 1 5 11 11 13 12 12 14 4 4 5 4 4 8 5 5 9 2 2 8 3 3 9 6 6 13 7 7 14 8 8 8 19 19 26 9 9 9 20 20 28 17 17 17 30 30 31 18 18 18 33 33 34 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 36 37 37 38 39 39 10 11 11 10 12 12 4 15 15 5 16 16 13 17 17 14 18 18 5 21 21 8 22 22 9 23 23 8 15 15 9 16 16 13 24 24 14 25 25 19 26 27 26 27 27 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.0968 119.2257 121.5919 118.7806 119.2311 121.5974 118.7821 117.7729 120.4468 121.7803 117.7756 120.4441 121.7802 121.8917 120.0633 118.045 121.8859 120.0641 118.0501 119.5071 119.1215 121.3713 119.5086 119.1285 121.3628 120.577 119.7102 119.7128 120.3786 119.7674 119.8539 120.3755 119.765 119.8594 120.8457 119.1941 119.9602 120.8349 119.199 119.9661 121.6624 118.9673 119.3703 121.6556 118.9775 119.3669 112.294 109.1902 111.9049 108.3916 110.4814 104.2003 112.2903 111.9163 109.1943 110.4791 108.3851 104.1968 111.3208 110.1549 111.2564 108.0661 107.8862 108.0286 111.2607 110.1563 111.3201 108.0267 107.8886 108.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 36 36 37 37 38 38 39 39 10 10 11 11 6 6 11 11 6 6 10 10 10 10 12 12 7 7 12 12 7 7 10 10 1 1 4 4 1 1 5 5 13 13 17 17 11 11 17 17 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 2 2 8 8 3 3 9 9 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 15 5 16 8 15 8 15 9 16 9 16 1 15 1 15 5 21 5 21 8 22 8 22 1 16 1 16 4 21 4 21 9 23 9 23 13 24 13 24 14 25 14 25 4 22 4 22 2 15 2 15 19 26 27 19 26 27 5 23 5 23 3 16 3 16 20 28 29 20 28 29 6 24 6 24 7 25 7 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 0.0047 179.9943 0.0008 -179.9897 -179.4305 0.5687 -6.7966 173.2026 179.4822 -0.483 6.7335 -173.2318 -0.0132 179.9969 179.9968 0.007 0.0164 -179.9972 -179.9937 -0.0074 -0.0082 179.8273 -179.9977 -0.1622 0.0025 179.9931 179.9976 -0.0117 -0.0113 -179.9977 179.9936 0.0073 0.0082 -179.8397 -179.9969 0.1552 -179.9909 0.0109 -0.0009 -179.9991 -179.9931 -0.0224 0.0161 179.9867 0.0031 -179.8323 179.9092 0.0739 -179.9979 0.003 0.0981 -179.901 -90.0019 30.2475 145.0761 89.9025 -149.8482 -35.0196 -0.0085 179.8392 -179.9515 -0.1037 -179.9524 0.0126 -0.0107 179.9542 89.9956 -145.0793 -30.246 -89.9462 34.9788 149.8121 179.9968 -0.0051 -0.0041 179.9941 179.9488 -0.0218 -0.0168 -179.9873 -61.3904 178.7506 58.9801 177.8986 58.0395 -61.7309 64.3109 -55.5481 -175.3186 -58.9805 -178.7522 61.3955 175.3077 55.536 -64.3163 61.729 -58.0427 -177.895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10636 LenP2D= 34141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00404 0.00426 0.00636 0.00854 0.01529 0.01533 0.01538 0.01653 0.01687 0.01978 0.02050 0.02060 0.02062 0.02075 0.02103 0.02109 0.02110 0.02133 0.02137 0.02145 0.02158 0.02161 0.02168 0.02184 0.02209 0.02307 0.02796 0.04072 0.04345 0.05474 0.05479 0.05496 0.05551 0.05641 0.05644 0.09553 0.09573 0.12873 0.12973 0.15727 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16066 0.16112 0.16305 0.21902 0.21919 0.23098 0.23178 0.23702 0.23935 0.24088 0.24804 0.24994 0.24998 0.25000 0.25000 0.25115 0.25529 0.26452 0.29822 0.30284 0.33084 0.33447 0.33862 0.33943 0.34191 0.34198 0.34199 0.34221 0.34240 0.34260 0.34285 0.34608 0.34861 0.34876 0.34923 0.34976 0.35005 0.38463 0.41722 0.41971 0.42174 0.43636 0.43708 0.44139 0.44898 0.45028 0.45482 0.45645 0.45660 0.45854 0.46059 0.46089 0.46417 0.46972 0.47080 0.47990 0.50163 0.54196 0.54867 RFO step: Lambda=-2.77014385D-07. 1 2 3 0.00178372 0.00000290 0.00000000 0.00000234 0.00000063 0.00000063 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 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 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 2.59743 2.59743 2.64013 1.91971 1.91659 2.64013 1.91971 1.91660 2.76549 2.67229 2.71385 2.76549 2.67229 2.71385 2.70003 2.70003 2.62933 2.75932 2.87675 2.62933 2.75932 2.87675 2.07519 2.07589 2.07589 2.65271 2.65271 2.07041 2.07041 2.93879 2.08935 2.09875 2.93879 2.09875 2.08935 2.08867 2.08959 2.08687 2.08687 2.08960 2.08867 2.06014 2.09459 2.12193 2.06557 2.09459 2.12193 2.06557 2.05994 2.06882 2.15442 2.05994 2.06882 2.15442 2.14406 2.07232 2.06680 2.14406 2.07232 2.06680 2.06730 2.10811 2.10758 2.06730 2.10811 2.10758 2.09823 2.09248 2.09248 2.14161 2.06557 2.07600 2.14161 2.06557 2.07600 2.08255 2.10247 2.09815 2.08254 2.10248 2.09815 2.12366 2.04604 2.11347 2.12366 2.04605 2.11347 1.97697 1.90111 1.93226 1.89399 1.91141 1.84285 1.97696 1.93225 1.90111 1.91141 1.89399 1.84285 1.95273 1.93642 1.92423 1.88858 1.87129 1.88815 1.92423 1.93642 1.95273 1.88815 1.87129 1.88858 -0.00105 3.13710 0.00106 -3.13710 3.10869 -0.02699 0.01824 -3.11744 -3.10867 0.02701 -0.01831 3.11737 0.00193 -3.13623 3.13899 0.00083 -0.00279 3.13844 -3.13961 0.00162 0.00438 -3.13786 3.14118 -0.00106 -0.00194 3.13623 -3.13900 -0.00083 0.00280 -3.13844 3.13961 -0.00162 -0.00438 3.13786 -3.14118 0.00106 -3.13895 -0.00233 -0.00065 3.13597 3.13896 0.00234 0.00065 -3.13597 -0.00936 3.13289 3.11103 -0.02991 -3.12637 0.00932 0.03642 -3.11107 -1.78513 0.32428 2.34324 1.33476 -2.83902 -0.82005 0.00935 -3.13289 -3.11103 0.02991 3.12639 -0.00931 -0.03641 3.11108 1.78515 -2.34323 -0.32426 -1.33474 0.82006 2.83903 3.13121 -0.00523 -0.00442 -3.14085 -3.13122 0.00522 0.00441 3.14085 -1.00059 -3.11160 1.08020 -3.11402 1.05815 -1.03323 1.16562 -0.94539 -3.03677 -1.08020 3.11160 1.00059 3.03677 0.94539 -1.16562 1.03323 -1.05815 3.11402 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00009 -0.00004 -0.00002 0.00009 -0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00014 0.00003 -0.00005 0.00014 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 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-0.00014 0.00010 -0.00022 0.00011 0.00010 -0.00022 0.00011 -0.00011 -0.00008 0.00018 -0.00018 0.00017 0.00003 -0.00011 0.00019 -0.00009 0.00017 -0.00019 0.00002 -0.00011 0.00003 -0.00012 0.00009 0.00008 0.00005 -0.00012 0.00004 -0.00011 0.00005 0.00008 0.00009 -0.00008 0.00002 0.00007 -0.00001 -0.00003 -0.00102 0.00313 0.00213 0.00002 0.00102 -0.00311 -0.00211 0.00015 0.00005 0.00021 0.00012 -0.00021 0.00026 -0.00028 0.00019 0.00009 -0.00001 0.00015 0.00006 -0.00013 -0.00006 -0.00020 -0.00013 0.00021 -0.00026 0.00028 -0.00019 -0.00008 0.00001 -0.00016 -0.00006 -0.00013 -0.00011 -0.00003 -0.00001 0.00012 0.00009 0.00004 0.00002 -0.00035 -0.00026 -0.00031 -0.00021 -0.00056 0.00043 -0.00061 0.00039 0.00073 0.00037 0.00045 0.00078 0.00041 0.00050 0.00037 0.00027 0.00031 0.00021 0.00055 -0.00045 0.00060 -0.00040 -0.00074 -0.00046 -0.00037 -0.00080 -0.00051 -0.00042 0.00076 0.00074 -0.00024 -0.00026 -0.00077 -0.00075 0.00025 0.00027 -0.00021 -0.00027 -0.00027 0.00010 0.00004 0.00004 0.00007 0.00002 0.00001 0.00027 0.00027 0.00021 -0.00002 -0.00002 -0.00008 -0.00004 -0.00004 -0.00010 0.00003 0.00003 0.00002 0.00005 0.00003 0.00002 0.00005 0.00003 0.00032 -0.00006 -0.00007 0.00032 -0.00006 -0.00007 0.00000 0.00000 -0.00005 0.00012 0.00014 -0.00005 0.00013 0.00014 0.00004 0.00005 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00001 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00009 -0.00005 -0.00015 -0.00016 -0.00005 -0.00015 -0.00016 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00012 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 -0.00028 0.00032 -0.00004 -0.00029 0.00032 0.00006 -0.00003 -0.00003 0.00014 -0.00010 -0.00004 0.00014 -0.00010 -0.00004 0.00014 -0.00012 -0.00001 0.00014 -0.00013 -0.00001 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00031 -0.00007 0.00026 0.00031 -0.00008 -0.00010 -0.00031 0.00026 -0.00007 -0.00007 0.00031 -0.00010 -0.00046 0.00011 0.00004 0.00016 0.00013 0.00005 0.00004 0.00011 -0.00046 0.00005 0.00013 0.00016 0.00012 0.00015 -0.00012 -0.00014 -0.00122 -0.00221 0.00667 0.00567 0.00121 0.00221 -0.00662 -0.00562 0.00003 0.00000 -0.00012 -0.00015 -0.00017 0.00011 -0.00001 0.00027 0.00017 0.00030 0.00001 0.00013 -0.00002 0.00000 0.00013 0.00015 0.00017 -0.00012 0.00001 -0.00028 -0.00017 -0.00029 -0.00001 -0.00014 -0.00013 0.00009 -0.00010 0.00012 0.00012 -0.00010 0.00010 -0.00012 0.00006 -0.00007 -0.00042 -0.00055 -0.00131 -0.00031 -0.00082 0.00017 0.00214 0.00228 0.00227 0.00164 0.00178 0.00178 -0.00006 0.00007 0.00042 0.00054 0.00130 0.00031 0.00082 -0.00017 -0.00216 -0.00228 -0.00230 -0.00167 -0.00179 -0.00181 0.00134 0.00112 0.00033 0.00011 -0.00133 -0.00111 -0.00033 -0.00011 -0.00073 -0.00069 -0.00084 -0.00066 -0.00062 -0.00077 -0.00068 -0.00064 -0.00079 0.00085 0.00069 0.00073 0.00079 0.00063 0.00067 0.00077 0.00062 0.00066 2.59746 2.59746 2.64015 1.91975 1.91663 2.64015 1.91975 1.91663 2.76581 2.67223 2.71379 2.76581 2.67223 2.71379 2.70003 2.70003 2.62928 2.75945 2.87689 2.62928 2.75945 2.87689 2.07523 2.07595 2.07595 2.65271 2.65271 2.07043 2.07043 2.93880 2.08934 2.09882 2.93880 2.09882 2.08933 2.08865 2.08961 2.08689 2.08689 2.08961 2.08865 2.06005 2.09454 2.12178 2.06541 2.09454 2.12178 2.06541 2.05991 2.06872 2.15454 2.05991 2.06872 2.15454 2.14410 2.07232 2.06676 2.14410 2.07232 2.06676 2.06725 2.10783 2.10790 2.06725 2.10783 2.10790 2.09828 2.09245 2.09245 2.14175 2.06548 2.07596 2.14175 2.06548 2.07596 2.08269 2.10235 2.09814 2.08269 2.10235 2.09814 2.12371 2.04604 2.11343 2.12371 2.04604 2.11343 1.97665 1.90104 1.93251 1.89430 1.91133 1.84275 1.97666 1.93251 1.90104 1.91133 1.89430 1.84275 1.95227 1.93653 1.92427 1.88873 1.87142 1.88819 1.92427 1.93652 1.95227 1.88819 1.87142 1.88873 -0.00093 3.13725 0.00093 -3.13724 3.10747 -0.02920 0.02491 -3.11176 -3.10746 0.02922 -0.02493 3.11175 0.00196 -3.13623 3.13887 0.00068 -0.00296 3.13856 -3.13963 0.00190 0.00455 -3.13756 3.14119 -0.00093 -0.00196 3.13623 -3.13887 -0.00068 0.00296 -3.13856 3.13962 -0.00190 -0.00455 3.13756 -3.14119 0.00093 -3.13908 -0.00224 -0.00075 3.13609 3.13908 0.00224 0.00075 -3.13609 -0.00929 3.13282 3.11061 -0.03046 -3.12768 0.00900 0.03560 -3.11090 -1.78300 0.32656 2.34552 1.33640 -2.83723 -0.81827 0.00929 -3.13282 -3.11062 0.03045 3.12769 -0.00900 -0.03559 3.11090 1.78300 -2.34551 -0.32656 -1.33641 0.81827 2.83722 3.13254 -0.00411 -0.00409 -3.14074 -3.13255 0.00411 0.00408 3.14074 -1.00132 -3.11229 1.07936 -3.11469 1.05753 -1.03401 1.16495 -0.94602 -3.03756 -1.07936 3.11229 1.00132 3.03756 0.94602 -1.16495 1.03401 -1.05753 3.11468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.007355 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.333905e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 13 36 37 14 38 39 6 10 11 7 10 12 15 16 11 13 17 12 14 18 21 22 23 15 16 24 25 19 26 27 20 28 29 30 31 32 33 34 35 1.3745 1.3745 1.3971 1.0159 1.0142 1.3971 1.0159 1.0142 1.4634 1.4141 1.4361 1.4634 1.4141 1.4361 1.4288 1.4288 1.3914 1.4602 1.5223 1.3914 1.4602 1.5223 1.0981 1.0985 1.0985 1.4038 1.4038 1.0956 1.0956 1.5551 1.1056 1.1106 1.5551 1.1106 1.1056 1.1053 1.1058 1.1043 1.1043 1.1058 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 13 36 14 14 38 6 6 10 7 7 10 1 1 4 1 1 5 11 11 13 12 12 14 4 4 5 4 4 8 5 5 9 2 2 8 3 3 9 6 6 13 7 7 14 8 8 8 19 19 26 9 9 9 20 20 28 17 17 17 30 30 31 18 18 18 33 33 34 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 36 37 37 38 39 39 10 11 11 10 12 12 4 15 15 5 16 16 13 17 17 14 18 18 5 21 21 8 22 22 9 23 23 8 15 15 9 16 16 13 24 24 14 25 25 19 26 27 26 27 27 20 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.0373 120.0111 121.5779 118.3482 120.0111 121.5777 118.3482 118.026 118.5344 123.439 118.026 118.5344 123.439 122.8455 118.7352 118.419 122.8455 118.7352 118.419 118.4473 120.7857 120.7557 118.4473 120.7859 120.7554 120.2195 119.8902 119.8903 122.7052 118.3486 118.9462 122.7051 118.3486 118.9463 119.3213 120.4628 120.2151 119.321 120.463 120.2151 121.6768 117.2297 121.0928 121.6768 117.2298 121.0928 113.2718 108.9256 110.7101 108.5176 109.5158 105.5873 113.2717 110.7101 108.9257 109.5155 108.5178 105.5873 111.8831 110.9487 110.2504 108.2074 107.217 108.1829 110.2504 110.9486 111.8829 108.1829 107.2172 108.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 36 36 37 37 38 38 39 39 10 10 11 11 6 6 11 11 6 6 10 10 10 10 12 12 7 7 12 12 7 7 10 10 1 1 4 4 1 1 5 5 13 13 17 17 11 11 17 17 11 11 11 13 13 13 14 14 18 18 12 12 18 18 12 12 12 14 14 14 2 2 8 8 3 3 9 9 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 15 5 16 8 15 8 15 9 16 9 16 1 15 1 15 5 21 5 21 8 22 8 22 1 16 1 16 4 21 4 21 9 23 9 23 13 24 13 24 14 25 14 25 4 22 4 22 2 15 2 15 19 26 27 19 26 27 5 23 5 23 3 16 3 16 20 28 29 20 28 29 6 24 6 24 7 25 7 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -0.0602 179.7426 0.0605 -179.7427 178.1147 -1.5464 1.0452 -178.6159 -178.1138 1.5476 -1.0492 178.6122 0.1106 -179.6928 179.8509 0.0475 -0.1599 179.8196 -179.8865 0.093 0.2511 -179.7861 179.9764 -0.0608 -0.1112 179.6926 -179.8513 -0.0475 0.1602 -179.8193 179.8866 -0.0929 -0.251 179.7861 -179.9761 0.061 -179.8488 -0.1337 -0.0372 179.678 179.8494 0.1341 0.0373 -179.678 -0.536 179.5014 178.2489 -1.7137 -179.1281 0.5339 2.0866 -178.2514 -102.2807 18.5796 134.2579 76.4761 -162.6636 -46.9854 0.5357 -179.5015 -178.2491 1.7136 179.1288 -0.5335 -2.086 178.2517 102.2818 -134.2572 -18.5788 -76.4749 46.9862 162.6645 179.4049 -0.2994 -0.2532 -179.9575 -179.4055 0.2989 0.2529 179.9573 -57.3297 -178.2817 61.8908 -178.4204 60.6277 -59.1999 66.7854 -54.1666 -173.9941 -61.891 178.2814 57.3296 173.9942 54.1666 -66.7852 59.1999 -60.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795740 0.000000 4.795840 9.588700 0.000000 2.405973 4.198766 6.397145 0.000000 2.406009 6.397139 4.198757 2.429300 0.000000 1.347033 3.712256 6.013630 1.405099 2.764954 0.000000 1.347071 6.013617 3.712234 2.765013 1.405182 2.334300 0.000000 4.168415 2.436327 8.704552 2.427277 4.856338 2.821591 4.996210 0.000000 4.168439 8.704520 2.436211 4.856340 2.427279 4.996148 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9.355914 4.420710 10.176936 6.371757 11.711985 12.648843 2.507161 2.530026 12.651383 13.376107 11.776434 1.790073 0.000000 6.397652 11.025675 2.828641 7.327655 4.994180 7.354443 5.143112 9.746049 2.838400 6.231786 8.627820 3.948442 9.756848 3.093133 8.666147 4.304669 11.099206 2.218415 11.622501 1.105275 6.511972 8.855457 4.337706 8.906743 4.911941 11.149591 11.895994 2.601544 3.110469 11.726089 12.651386 11.042266 1.778691 1.791120 0.000000 4.939861 1.015865 9.711545 4.855055 6.869433 4.061375 6.260613 3.391011 9.105090 6.243377 4.542338 8.304918 2.098477 8.645185 2.637785 7.309329 3.939685 10.614580 4.297559 11.332377 6.993618 5.503033 8.901786 2.462596 7.169956 4.986712 3.679536 11.145415 10.910163 3.611110 5.038028 4.983919 11.063265 12.418468 11.224256 0.000000 5.758866 1.014218 10.598685 4.863520 7.199591 4.580194 6.932838 2.674791 9.610041 6.266229 4.052976 8.608375 2.112943 9.401513 3.357065 8.167962 2.557811 11.066115 2.870422 11.808278 6.779294 4.772826 9.010921 3.702811 8.234974 3.617846 2.130857 11.687798 11.200224 2.353950 3.438229 3.774807 11.430348 12.866564 11.845039 1.743290 0.000000 4.939869 9.711548 1.015865 6.869438 4.855058 6.260619 4.061380 9.105097 3.391008 6.243380 8.304922 4.542338 8.645192 2.098477 7.309337 2.637790 10.614585 3.939672 11.332382 4.297519 6.993620 8.901790 5.503032 7.169964 2.462604 10.910163 11.145425 3.679529 4.986704 11.224268 12.418472 11.063262 4.983879 5.037985 3.611054 9.631868 10.664658 0.000000 5.758867 10.598682 1.014219 7.199588 4.863516 6.932838 4.580193 9.610039 2.674784 6.266224 8.608371 4.052969 9.401514 2.112943 8.167963 3.357067 11.066111 2.557794 11.808273 2.870395 6.779288 9.010916 4.772818 8.234975 3.702816 11.200214 11.687798 2.130838 3.617829 11.845042 12.866557 11.430336 3.774785 3.438198 2.353921 10.664651 11.492662 1.743290 0.000000 1.0175969 0.1412767 0.1274989 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10545 LenP2D= 33723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -821.996197051090 -822.135700874613 -0.139503823523 -822.302365870978 -0.166664996364 -822.226558028428 0.075807842550 -822.369217373083 -0.142659344655 -822.372117250206 -0.002899877123 -822.372415858728 -0.000298608522 -822.372512170430 -0.000096311702 -822.372516369619 -0.000004199189 -822.372117519308 0.000398850311 -822.372118149501 -0.000000630193 -822.372118078995 0.000000070506 -822.372118480619 -0.000000401624 -822.372118546099 -0.000000065480 -822.372118547874 -0.000000001775 -822.372118548452 -0.000000000578 -822.372118548528 -0.000000000077 -822.372118548547 -0.000000000019 -822.372118549 18 8.195925079521e+02 -4.791561579546e+03 1.710215376744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85288220e-04 -4.65943612e-01 -1.27753965e-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 7 7 7 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 0.000031757 0.033762885 -0.005451267 0.010601353 -0.006700393 0.001088830 -0.010595438 -0.006644811 0.001122735 0.010204528 -0.036786125 0.004913169 -0.010096685 -0.036725684 0.004889627 0.006226817 0.016885762 -0.002149214 -0.006309536 0.016834235 -0.002120579 0.002224509 -0.044400885 0.012361381 -0.002181468 -0.044380620 0.012415860 -0.000045318 -0.010541013 0.001832799 -0.016471985 0.002213571 -0.000521976 0.016404778 0.002284932 -0.000524736 -0.009099710 0.050851984 -0.010218004 0.009123890 0.050851209 -0.010283400 -0.020440425 0.020776298 -0.003446178 0.020505918 0.020707574 -0.003452682 -0.003258507 -0.008632594 0.007221559 0.003214444 -0.008690330 0.007162017 -0.006632284 -0.001537317 -0.004661589 0.006677904 -0.001590841 -0.004644373 0.000001013 -0.005696665 0.000935628 -0.000415738 -0.005376160 0.001682936 0.000421545 -0.005430627 0.001693187 0.002907261 0.003853086 -0.000716310 -0.002919304 0.003905923 -0.000722735 0.001404872 -0.004609971 0.002757736 -0.005999207 0.005494139 0.002345970 0.006006947 0.005532359 0.002360351 -0.001418171 -0.004607696 0.002765028 -0.000761818 0.004373376 -0.005641505 -0.006829034 -0.004106327 -0.001144150 0.004217252 -0.002781155 -0.002226401 -0.004206154 -0.002769749 -0.002215759 0.006784552 -0.004084398 -0.001141565 0.000760943 0.004393001 -0.005668033 -0.000445249 0.003095017 -0.000574651 -0.003910994 -0.001392956 0.000272887 0.000445918 0.003048602 -0.000573225 0.003870823 -0.001377636 0.000276630 0.050851984 0.012541236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.396266879214 -822.396291217101 -0.000024337887 -822.396291102346 0.000000114755 -822.396291416191 -0.000000313844 -822.396291563750 -0.000000147559 -822.396291572826 -0.000000009076 -822.396291574130 -0.000000001304 -822.396291574212 -0.000000000082 -822.396291574211 0.000000000001 -822.396291574 9 8.181456514022e+02 -4.740336242448e+03 1.685497039586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.004622 -14.004622 -13.961178 -9.943487 -9.943484 -9.919129 -9.919118 -9.905643 -9.905635 -9.903327 -9.903325 -9.900280 -9.898268 -9.898244 -9.894949 -9.894949 -9.887263 -9.887262 -9.876107 -9.876103 -0.841985 -0.837401 -0.830397 -0.754109 -0.747888 -0.712161 -0.707865 -0.684114 -0.659646 -0.642315 -0.633155 -0.585165 -0.574932 -0.551163 -0.538659 -0.534647 -0.528754 -0.492109 -0.476117 -0.473610 -0.465323 -0.432197 -0.420728 -0.409707 -0.401391 -0.395516 -0.383692 -0.376931 -0.370215 -0.368820 -0.363619 -0.355728 -0.349862 -0.349244 -0.333542 -0.330717 -0.317480 -0.317027 -0.308862 -0.304269 -0.296425 -0.291868 -0.290388 -0.285810 -0.264061 -0.261952 -0.209375 -0.205286 -0.175904 -0.163290 -0.152377 -0.073365 -0.022056 -0.008425 0.009275 0.039223 0.052643 0.054699 0.092757 0.096805 0.102209 0.108408 0.111534 0.111732 0.119250 0.124486 0.127465 0.137070 0.148763 0.152020 0.154550 0.154962 0.163770 0.169351 0.176214 0.181133 0.184233 0.187417 0.188605 0.192536 0.196890 0.211555 0.212871 0.231272 0.232875 0.238795 0.241819 0.249025 0.253941 0.258037 0.265583 0.266466 0.279903 0.285600 0.290356 0.292773 0.297176 0.304068 0.320160 0.322598 0.325975 0.328965 0.342425 0.354503 0.355824 0.362883 0.367936 0.370515 0.371664 0.376272 0.378563 0.384840 0.388266 0.392313 0.406675 0.415068 0.416815 0.423341 0.429231 0.434495 0.437470 0.440289 0.442738 0.455852 0.457448 0.462212 0.470210 0.478130 0.495261 0.517279 0.521106 0.523483 0.544973 0.545411 0.547999 0.551690 0.565732 0.567647 0.569305 0.578603 0.586207 0.609733 0.622667 0.637282 0.656016 0.674228 0.689220 0.697934 0.726676 0.728846 0.730963 0.767576 0.776143 0.804248 0.817446 0.827624 0.868597 0.874812 0.884236 0.904464 0.941130 0.952128 0.962267 0.978682 0.983602 1.005249 1.009045 1.018271 1.033648 1.042542 1.052487 1.058401 1.085277 1.090294 1.091771 1.098416 1.103300 1.111811 1.113186 1.126816 1.127710 1.133193 1.133384 1.150991 1.159787 1.203226 1.213192 1.256048 1.338370 1.369715 1.385433 1.391312 1.392556 1.427045 1.429084 1.465855 1.477211 1.558186 22.300407 22.430938 22.526501 22.564091 22.586720 22.602202 22.625386 22.628618 22.660004 22.664351 22.667772 22.713805 22.757992 22.770852 22.782344 22.812093 22.821908 31.501487 31.504447 31.613077 22.046765 22.046818 22.045751 15.956421 15.956717 15.953324 15.954436 15.954190 15.955126 15.957527 15.957722 15.952942 15.952808 15.952929 15.953426 15.953506 15.957620 15.957719 15.952789 15.953190 1.772301 1.832830 1.849112 1.570816 1.632606 1.575588 1.447878 1.481973 1.616920 1.676415 1.640006 1.569498 1.499766 1.500915 1.473707 1.319835 1.445678 1.406297 1.425053 1.459049 1.426904 1.288027 1.387161 1.422635 1.247166 1.101292 1.240203 1.185192 1.205772 1.216636 1.324732 1.101645 1.253474 1.354405 1.191605 1.239342 1.291798 1.190212 1.290589 1.222729 1.295436 1.292971 1.291159 1.538428 1.212053 1.254774 1.209892 1.354205 1.881971 1.494374 1.498078 1.538822 1.556552 1.541880 1.481954 1.630172 1.248667 1.367958 1.163996 1.177785 1.141090 1.023630 1.385953 1.115174 1.373938 1.339597 1.108157 1.105320 1.162315 1.631185 1.363125 1.074712 1.019753 1.065726 1.280150 1.160089 1.458500 1.306168 1.244773 1.298111 1.250818 1.781594 1.546152 1.413519 1.266448 1.072321 1.033175 1.572105 1.345998 1.396848 1.570530 1.272929 1.531668 1.311823 1.405676 1.363278 1.407853 1.886792 1.740693 1.201513 1.536668 1.539329 1.611845 1.683296 1.925331 1.708503 1.926836 1.718710 2.158536 1.587710 2.516237 2.215144 2.133296 1.648477 1.793456 2.500438 2.003711 1.845457 2.223255 2.239004 1.869651 1.710740 2.275167 2.110321 2.144789 2.088317 1.845782 2.720200 1.574035 2.248514 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.15973 0.83029 0.87971 0.78180 0.91351 1.13110 0.88172 -0.11932 0.29004 0.30077 1.15903 0.83140 0.81004 0.76410 0.96226 0.98359 1.20940 0.20117 0.21924 0.55394 1.15903 0.83140 0.81004 0.76410 0.96226 0.98359 1.20940 0.20117 0.21924 0.55394 1.17430 0.81386 0.75223 0.40045 0.92501 0.90232 0.79838 -0.13844 -0.27341 0.18796 1.17430 0.81386 0.75223 0.40045 0.92501 0.90232 0.79838 -0.13844 -0.27341 0.18796 1.17439 0.81380 0.76464 0.40891 0.90227 0.89685 0.77630 -0.00217 0.10532 0.21007 1.17439 0.81380 0.76464 0.40891 0.90227 0.89685 0.77630 -0.00217 0.10531 0.21007 1.17435 0.81391 0.74880 0.40704 0.91371 0.88033 0.79840 -0.09399 -0.22009 0.19588 1.17435 0.81391 0.74880 0.40703 0.91371 0.88033 0.79840 -0.09399 -0.22009 0.19588 1.17436 0.81386 0.74932 0.60311 0.92987 0.92976 0.75418 0.06390 0.24121 0.25290 1.17436 0.81392 0.74683 0.59654 0.91966 0.92300 0.77848 0.19710 0.23014 0.26655 1.17436 0.81392 0.74683 0.59654 0.91966 0.92300 0.77848 0.19710 0.23014 0.26655 1.17443 0.81393 0.76385 0.37132 0.87020 0.90112 0.78480 -0.06080 -0.16286 0.17939 1.17443 0.81393 0.76385 0.37132 0.87020 0.90112 0.78481 -0.06080 -0.16286 0.17939 1.17425 0.81404 0.73860 0.56526 0.89865 0.92181 0.83277 0.17941 0.20640 0.26765 1.17425 0.81404 0.73860 0.56526 0.89865 0.92181 0.83277 0.17941 0.20640 0.26765 1.17426 0.81422 0.71901 0.69213 0.88103 0.91425 0.87728 0.14408 0.23167 0.12798 1.17426 0.81422 0.71901 0.69213 0.88102 0.91425 0.87728 0.14407 0.23168 0.12799 1.17427 0.81437 0.72539 0.68293 0.90928 0.92020 0.86806 0.21294 0.23161 0.13935 1.17427 0.81437 0.72539 0.68293 0.90928 0.92020 0.86806 0.21293 0.23161 0.13936 0.51650 0.23210 0.51657 0.25113 0.51657 0.25113 0.51210 0.23974 0.51210 0.23974 0.51483 0.25536 0.51387 0.29075 0.51387 0.29075 0.51483 0.25536 0.51121 0.26964 0.51117 0.27266 0.51007 0.25845 0.51007 0.25845 0.51117 0.27266 0.51121 0.26964 0.49534 0.19547 0.49695 0.18883 0.49534 0.19547 0.49695 0.18884 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 N N N 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 -0.049343 -0.694166 -0.694164 0.457346 0.457345 -0.050373 -0.050372 0.381655 0.381656 -0.512476 -0.646578 -0.646580 0.364617 0.364615 -0.598844 -0.598842 -0.575903 -0.575904 -0.678406 -0.678406 0.251405 0.232306 0.232307 0.248154 0.248154 0.229807 0.195387 0.195386 0.229807 0.219150 0.216171 0.231480 0.231480 0.216170 0.219152 0.309188 0.314217 0.309188 0.314217 0.00000 -2.92448452e-06 -3.26712509e-01 6.93633955e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.8304 0.1763 0.8489 -68.0656 -106.8002 -126.2058 0.0006 0.0025 -3.7035 32.2916 -6.4430 -25.8486 0.0006 0.0025 -3.7035 -0.0104 37.5885 11.9105 -0.0029 72.3418 2.7578 -0.0051 4.0698 1.7975 0.0031 -7833.7173 -1209.9466 -324.0845 -0.0153 -0.0564 -0.0324 -10.4559 -0.1570 37.6825 -1546.2458 -1768.6545 -285.8991 -55.3093 -0.0390 -0.0196 0 -822.3962916 6.844E-9 4.912E-5 24.0079968,-4.79022,-19.2177768,0.0004396,0.0018886,-2.7534438 C01 [X(C17H19N3)] -0.0000029 -0.3267125 0.0693634 @ 0.000000182 0.000065761 -0.000011056 0.000052117 -0.000038739 -0.000059407 -0.000052371 -0.000038135 -0.000058815 0.000038688 -0.000189106 0.000027887 -0.000037954 -0.000188809 0.000028035 -0.000008313 0.000065095 -0.000008453 0.000008010 0.000064595 -0.000009267 0.000047434 -0.000136002 0.000011406 -0.000047838 -0.000136364 0.000011393 -0.000000274 0.000097238 -0.000003895 -0.000055811 0.000102562 -0.000059627 0.000055530 0.000102757 -0.000059271 0.000012396 0.000171953 0.000012409 -0.000012112 0.000172173 0.000012580 -0.000054216 -0.000038118 0.000012592 0.000054834 -0.000038079 0.000012535 -0.000019243 -0.000035977 0.000056128 0.000019307 -0.000036135 0.000055872 -0.000015716 -0.000026384 -0.000041101 0.000015930 -0.000026990 -0.000041029 0.000000022 -0.000016061 -0.000006420 0.000006383 -0.000019570 0.000014701 -0.000006311 -0.000019632 0.000014747 0.000018145 0.000007472 0.000004054 -0.000018218 0.000007544 0.000003932 0.000003641 0.000014095 0.000005873 -0.000006669 0.000004870 -0.000012963 0.000006658 0.000004890 -0.000012491 -0.000003606 0.000014277 0.000005570 0.000010321 0.000009245 0.000015510 0.000002695 -0.000003897 -0.000000478 0.000009450 0.000002316 -0.000000452 -0.000009338 0.000002402 -0.000000560 -0.000002798 -0.000003936 -0.000000570 -0.000010418 0.000008989 0.000015367 -0.000015690 0.000020525 0.000002176 -0.000007593 0.000016208 0.000030625 0.000015694 0.000020472 0.000002151 0.000007052 0.000016496 0.000030314 246.20199999999988 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000158405 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31567.inp" -scrdir="/scratch/" chk=000158405-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158405 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000071 0.015906 0.005000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.240398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.2972422974 238 556 238 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843154 0.000000 4.843158 9.684742 0.000000 2.492561 4.260908 6.473219 0.000000 2.492561 6.473218 4.260908 2.452024 0.000000 1.374501 3.748354 6.072506 1.463433 2.814357 0.000000 1.374501 6.072503 3.748356 2.814357 1.463435 2.356815 0.000000 4.263164 2.466170 8.824838 2.481462 4.933073 2.889248 5.081289 0.000000 4.263163 8.824835 2.466167 4.933072 2.481461 5.081288 2.889248 7.413285 0.000000 2.874906 5.674325 5.674324 1.414116 1.414115 2.467009 2.467009 3.785549 3.785547 0.000000 3.770917 3.720282 7.902197 1.436109 3.790545 2.492369 4.247342 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3.971086 3.486221 6.859535 4.625618 3.924900 6.247485 2.181606 6.255945 1.095616 4.890030 4.771414 8.381457 5.371057 9.087876 5.598892 5.023359 7.011648 0.000000 2.601193 7.268738 2.691051 4.853413 3.465866 3.971088 2.162027 6.859537 3.486221 4.625619 6.247486 3.924901 6.255946 2.181606 4.890032 1.095616 8.381458 4.771411 9.087882 5.371040 5.598894 7.011648 5.023360 4.707697 0.000000 6.249297 3.974706 10.510925 4.052719 6.355811 4.891494 6.853300 2.152133 8.781025 4.998827 2.622332 7.479338 3.475373 9.136127 4.624673 8.279673 1.105638 9.991389 2.175559 10.785937 4.896672 2.362515 7.434666 5.603558 8.799084 0.000000 6.268076 2.731378 10.897225 4.581028 7.011595 4.923061 7.163735 2.178686 9.483355 5.808456 3.338181 8.295391 2.821384 9.585054 4.176461 8.537059 1.110609 10.822891 2.192231 11.661267 5.998156 3.611505 8.452943 4.930460 8.854739 1.765161 0.000000 6.268073 10.897217 2.731376 7.011591 4.581026 7.163731 4.923057 9.483351 2.178686 5.808451 8.295386 3.338180 9.585050 2.821384 8.537055 4.176458 10.822884 1.110609 11.661251 2.192228 5.998153 8.452937 3.611503 8.854735 4.930457 10.745102 11.491169 0.000000 6.249301 10.510928 3.974700 6.355816 4.052724 6.853304 4.891498 8.781031 2.152135 4.998830 7.479343 2.622336 9.136133 3.475374 8.279678 4.624675 9.991391 1.105638 10.785921 2.175562 4.896678 7.434670 2.362519 8.799087 5.603559 9.776338 10.745114 1.765162 0.000000 6.397661 2.828700 11.025676 4.994175 7.327646 5.143118 7.354446 2.838405 9.746038 6.231775 3.948435 8.627806 3.093159 9.756845 4.304688 8.666151 2.218417 11.099195 1.105275 11.622497 6.511952 4.337689 8.855437 4.911968 8.906755 3.110467 2.601550 11.895981 11.149577 0.000000 7.608578 4.147917 12.114005 5.762346 8.124230 6.268273 8.415238 3.524416 10.563249 6.852165 4.444089 9.320925 4.301882 10.778850 5.616572 9.801944 2.206993 11.823021 1.105766 12.406433 6.866080 4.420691 9.355890 6.371775 10.176941 2.530023 2.507166 12.648823 11.711966 1.791119 0.000000 6.448956 4.083214 10.712815 4.564083 6.757673 5.176858 7.118346 2.847711 9.121120 5.530063 3.396098 7.897131 3.749743 9.382045 4.804910 8.482425 2.197008 10.343315 1.104325 10.809394 5.545206 3.377600 7.930379 5.655704 8.925744 2.509484 3.107266 11.226900 10.262408 1.778689 1.790072 0.000000 6.448957 10.712829 4.083172 6.757695 4.564099 7.118355 5.176862 9.121144 2.847711 5.530088 7.897160 3.396115 9.382061 3.749726 8.482433 4.804900 10.343339 2.197008 10.809402 1.104325 5.545241 7.930415 3.377628 8.925743 5.655689 10.262439 11.226928 3.107264 2.509488 11.042266 11.776442 10.128518 0.000000 7.608576 12.114011 4.147876 8.124243 5.762354 8.415241 6.268272 10.563265 3.524415 6.852180 9.320943 4.444099 10.778858 4.301866 9.801946 5.616561 11.823036 2.206992 12.406434 1.105767 6.866103 9.355913 4.420710 10.176935 6.371758 11.711985 12.648843 2.507161 2.530026 12.651383 13.376107 11.776435 1.790073 0.000000 6.397652 11.025676 2.828642 7.327655 4.994180 7.354443 5.143112 9.746049 2.838401 6.231786 8.627821 3.948443 9.756848 3.093133 8.666147 4.304669 11.099206 2.218416 11.622501 1.105275 6.511973 8.855457 4.337706 8.906743 4.911942 11.149591 11.895994 2.601544 3.110470 11.726089 12.651386 11.042266 1.778691 1.791119 0.000000 4.939861 1.015865 9.711544 4.855055 6.869433 4.061375 6.260613 3.391011 9.105090 6.243377 4.542337 8.304917 2.098477 8.645184 2.637784 7.309329 3.939685 10.614580 4.297559 11.332376 6.993618 5.503034 8.901787 2.462597 7.169955 4.986712 3.679536 11.145414 10.910163 3.611110 5.038028 4.983919 11.063264 12.418468 11.224256 0.000000 5.758866 1.014218 10.598685 4.863519 7.199590 4.580193 6.932838 2.674790 9.610040 6.266229 4.052974 8.608374 2.112943 9.401513 3.357064 8.167962 2.557811 11.066114 2.870421 11.808278 6.779294 4.772826 9.010921 3.702811 8.234973 3.617846 2.130857 11.687798 11.200223 2.353949 3.438229 3.774807 11.430347 12.866564 11.845039 1.743290 0.000000 4.939869 9.711549 1.015864 6.869438 4.855059 6.260620 4.061380 9.105097 3.391009 6.243380 8.304922 4.542338 8.645193 2.098478 7.309337 2.637790 10.614585 3.939673 11.332382 4.297519 6.993621 8.901790 5.503032 7.169964 2.462605 10.910163 11.145425 3.679529 4.986704 11.224268 12.418473 11.063262 4.983879 5.037985 3.611054 9.631868 10.664658 0.000000 5.758868 10.598683 1.014219 7.199588 4.863516 6.932838 4.580193 9.610039 2.674784 6.266224 8.608372 4.052969 9.401513 2.112943 8.167963 3.357066 11.066111 2.557794 11.808274 2.870396 6.779289 9.010916 4.772818 8.234975 3.702816 11.200214 11.687798 2.130838 3.617830 11.845041 12.866557 11.430336 3.774785 3.438198 2.353922 10.664651 11.492661 1.743290 0.000000 C17H19N3 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 0 246.20199999999988 AuxInfo=1/0/N:19,20,17,18,11,12,10,15,16,8,9,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;;;s4s5;s4s8;s5s9;s2s8;s3s9;s6s13;s7s14;s8;s9;s17;s18;s10;s11;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0175968 0.1412767 0.1274989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10545 LenP2D= 33723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -822.048662055442 -822.178676404576 -0.130014349134 -822.350036510193 -0.171360105617 -822.314409026517 0.035627483676 -822.393934206740 -0.079525180223 -822.396292882951 -0.002358676211 -822.396326012070 -0.000033129119 -822.396511141057 -0.000185128987 -822.396514428563 -0.000003287506 -822.396281193305 0.000233235258 -822.396281899898 -0.000000706593 -822.396281806392 0.000000093505 -822.396282067270 -0.000000260877 -822.396282076317 -0.000000009047 -822.396282078286 -0.000000001969 -822.396282078649 -0.000000000363 -822.396282078678 -0.000000000029 -822.396282078660 0.000000000018 -822.396282079 18 8.181456163194e+02 -4.740336185157e+03 1.685497044462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296841. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.98D+03 3.60D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.04D+02 2.57D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.20D+00 9.32D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.18D-04 2.21D-03. 71 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.80D-08 1.62D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 7.47D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.05D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.151 0.000 197.260 0.000 10.777 106.376 989.562 0.001 424.786 -0.001 40.614 167.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3077.500S Sat Sep 2 03:06:57 2017 -14.00462 -14.00462 -13.96118 -9.94349 -9.94348 -9.91913 -9.91912 -9.90564 -9.90564 -9.90332 -9.90332 -9.90028 -9.89827 -9.89825 -9.89495 -9.89495 -9.88726 -9.88726 -9.87611 -9.87610 -0.84198 -0.83740 -0.83040 -0.75411 -0.74789 -0.71216 -0.70786 -0.68411 -0.65965 -0.64232 -0.63315 -0.58517 -0.57493 -0.55116 -0.53866 -0.53465 -0.52875 -0.49211 -0.47612 -0.47361 -0.46532 -0.43220 -0.42073 -0.40971 -0.40139 -0.39552 -0.38369 -0.37693 -0.37021 -0.36882 -0.36362 -0.35573 -0.34986 -0.34924 -0.33354 -0.33072 -0.31748 -0.31703 -0.30886 -0.30427 -0.29642 -0.29187 -0.29039 -0.28581 -0.26406 -0.26195 -0.20937 -0.20529 -0.17591 -0.16329 -0.15237 -0.07336 -0.02205 -0.00842 0.00927 0.03922 0.05264 0.05470 0.09276 0.09681 0.10220 0.10841 0.11153 0.11173 0.11925 0.12448 0.12747 0.13707 0.14876 0.15202 0.15455 0.15496 0.16377 0.16935 0.17621 0.18113 0.18422 0.18740 0.18860 0.19253 0.19688 0.21156 0.21287 0.23126 0.23287 0.23882 0.24183 0.24903 0.25394 0.25802 0.26559 0.26646 0.27991 0.28562 0.29035 0.29277 0.29711 0.30407 0.32019 0.32259 0.32598 0.32898 0.34245 0.35446 0.35582 0.36289 0.36795 0.37053 0.37165 0.37625 0.37858 0.38485 0.38827 0.39230 0.40663 0.41507 0.41678 0.42330 0.42920 0.43450 0.43746 0.44028 0.44271 0.45584 0.45740 0.46218 0.47021 0.47812 0.49526 0.51728 0.52113 0.52349 0.54498 0.54538 0.54802 0.55168 0.56575 0.56764 0.56931 0.57857 0.58621 0.60976 0.62267 0.63729 0.65599 0.67424 0.68923 0.69793 0.72669 0.72886 0.73090 0.76753 0.77613 0.80425 0.81746 0.82762 0.86857 0.87488 0.88425 0.90447 0.94114 0.95213 0.96228 0.97868 0.98361 1.00523 1.00905 1.01829 1.03363 1.04254 1.05248 1.05838 1.08527 1.09030 1.09177 1.09843 1.10330 1.11182 1.11319 1.12682 1.12772 1.13319 1.13338 1.15104 1.15978 1.20327 1.21320 1.25607 1.33838 1.36972 1.38544 1.39133 1.39255 1.42703 1.42907 1.46586 1.47721 1.55818 22.30041 22.43094 22.52650 22.56409 22.58672 22.60220 22.62539 22.62862 22.66000 22.66435 22.66777 22.71380 22.75799 22.77085 22.78234 22.81209 22.82191 31.50149 31.50445 31.61308 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 N N N 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 -0.049317 -0.694172 -0.694171 0.457509 0.457510 -0.050424 -0.050423 0.381743 0.381744 -0.512586 -0.646598 -0.646599 0.364555 0.364553 -0.598894 -0.598892 -0.575922 -0.575922 -0.678421 -0.678422 0.251423 0.232319 0.232320 0.248161 0.248161 0.229802 0.195385 0.195384 0.229802 0.219146 0.216176 0.231486 0.231485 0.216175 0.219148 0.309185 0.314205 0.309184 0.314204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C C C C C C C C -0.049317 -0.070783 -0.070783 0.457509 0.457510 -0.050424 -0.050423 0.381743 0.381744 -0.261163 -0.414278 -0.414280 0.364555 0.364553 -0.350733 -0.350731 -0.150735 -0.150736 -0.011615 -0.011614 0.00000 9.50807195e-07 -3.30425329e-01 -4.91659067e-02 4.72151226e+02 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