Gaussian 09 GINC-KIMIK2100 CBGUSER 000131990 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2736999999998 0 1 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24341.inp" -scrdir="/scratch/" chk=000131990.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 000131990 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 32 14 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 31.9720718 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 13 16 6 7 10 8 9 11 10 15 20 22 8 23 24 9 25 26 27 28 29 30 12 31 32 33 13 14 17 18 34 16 20 21 19 35 19 36 37 38 22 39 40 1.786 1.785 1.4578 1.4579 1.4599 1.4704 1.4704 1.4625 1.3079 1.4033 1.3524 1.3483 1.5287 1.0968 1.0962 1.5287 1.0945 1.0975 1.0985 1.0968 1.0967 1.0981 1.4953 1.0957 1.096 1.0957 1.4038 1.4022 1.4016 1.3943 1.0871 1.4008 1.3928 1.397 1.3954 1.0878 1.3921 1.0861 1.0862 1.0868 1.3848 1.0854 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 8 8 9 10 20 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 4 3 3 3 31 31 32 10 10 13 1 1 12 12 12 18 4 4 16 1 1 15 13 13 19 14 14 19 17 17 18 5 5 15 16 16 22 5 5 21 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 16 7 10 10 9 11 11 15 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 12 12 31 32 33 32 33 33 13 14 14 12 17 17 18 34 34 16 20 20 15 21 21 19 35 35 19 36 36 18 37 37 15 38 38 22 39 39 21 40 40 97.01 115.7786 121.3732 121.3602 110.2825 110.5586 110.5513 124.5877 116.2972 110.1891 109.3477 110.7391 110.5649 108.5473 107.4137 110.1949 112.6816 108.665 109.0114 109.9224 106.2771 110.8935 110.5534 110.0074 109.5349 108.3555 107.4049 110.8976 109.8912 110.6228 108.3027 109.6459 107.3865 119.0589 115.8737 125.0671 110.5176 112.2622 110.5219 108.3515 106.6381 108.3518 122.1395 117.8617 119.9194 122.3722 118.3241 119.2899 120.2158 120.9576 118.8264 124.7938 118.2679 116.7201 121.3204 118.8039 119.8401 120.4806 120.8824 118.635 120.0115 119.967 120.0209 120.0809 119.9333 119.9855 124.9453 114.3024 120.7505 118.2006 121.8826 119.9142 123.9905 115.2473 120.7622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 10 10 22 22 20 20 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 4 4 10 10 14 14 10 10 13 13 1 1 12 12 12 12 34 34 4 4 20 20 4 4 16 16 1 1 15 15 13 13 35 35 14 14 36 36 16 16 39 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 15 15 20 20 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 12 17 15 21 8 23 24 8 23 24 9 25 26 9 25 26 4 12 4 12 6 27 28 6 27 28 7 29 30 7 29 30 31 32 33 31 32 33 2 12 16 20 15 38 21 40 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 13 14 13 14 1 17 1 17 18 34 18 34 19 35 19 35 19 36 19 36 1 21 1 21 5 38 5 38 22 39 22 39 18 37 18 37 17 37 17 37 5 40 5 40 58.5426 -120.09 -58.9699 118.8551 51.4598 -70.261 171.5674 -142.2794 95.9999 -22.1717 -51.4484 -173.4481 69.0474 142.2888 20.2891 -97.2154 -30.1937 149.9941 135.3019 -44.5104 59.114 -62.5797 178.9633 -178.3172 59.9892 -58.4678 -59.1012 -178.8121 62.7832 178.3257 58.6147 -59.7899 59.8952 -61.1987 177.7038 -177.693 61.213 -59.8844 179.0385 -1.1679 53.908 -131.6483 0.8105 -178.6995 -0.1946 179.904 -53.9602 68.3283 -174.7914 67.0353 -170.6762 -53.7959 -175.3822 -53.0936 63.7866 53.9341 174.5906 -68.5198 178.0803 -61.2631 55.6265 -65.8029 54.8537 171.7433 128.9738 -47.7798 -50.8257 132.4207 5.0427 -176.3374 -178.2688 0.3511 176.861 -3.3082 0.0325 179.8633 178.293 -1.1898 -0.3828 -179.8657 -0.3904 179.885 179.7752 0.0506 -7.147 175.0502 178.3314 0.5286 -175.8742 3.6062 -0.9813 178.4991 -177.8528 1.5653 0.0052 179.4233 0.0282 -179.7694 179.5226 -0.275 0.3602 -179.8423 -179.9153 -0.1178 -0.1893 179.7069 -179.6193 0.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 13070 LenP2D= 41298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.85D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00707 0.00808 0.00878 0.00996 0.01241 0.01505 0.01688 0.01802 0.01826 0.02031 0.02086 0.02105 0.02115 0.02118 0.02150 0.02169 0.02182 0.02200 0.02215 0.02222 0.02247 0.02312 0.02330 0.02498 0.02906 0.03764 0.04309 0.04643 0.04928 0.05401 0.05482 0.05765 0.06145 0.06283 0.07077 0.07531 0.07956 0.08955 0.08982 0.09045 0.09117 0.09237 0.09911 0.12758 0.14987 0.15321 0.15945 0.15990 0.15999 0.16000 0.16001 0.16003 0.16005 0.16011 0.16039 0.16659 0.17900 0.19850 0.20491 0.21863 0.22008 0.22356 0.22584 0.23068 0.23390 0.23898 0.24352 0.24635 0.24978 0.26257 0.26773 0.28188 0.29583 0.31152 0.32842 0.33314 0.33870 0.33952 0.33992 0.34049 0.34057 0.34100 0.34117 0.34146 0.34167 0.34186 0.34390 0.35074 0.35143 0.35196 0.35264 0.35281 0.35333 0.35450 0.35771 0.35862 0.36911 0.39326 0.39908 0.41711 0.42117 0.42574 0.43169 0.43657 0.45159 0.46108 0.46149 0.46706 0.46900 0.48410 0.53905 0.54475 0.65349 RFO step: Lambda=-1.04270113D-07. 1 2 3 0.00157839 0.00000166 0.00000000 0.00000131 0.00000114 0.00000114 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 3.49542 3.49426 2.79566 2.79648 2.63284 2.80158 2.79669 2.78758 2.50257 2.63171 2.56290 2.58690 2.90862 2.09630 2.08000 2.90926 2.07839 2.09842 2.11862 2.08970 2.08997 2.12134 2.84343 2.08734 2.11592 2.08773 2.68317 2.68772 2.66805 2.66463 2.07089 2.70591 2.71067 2.66409 2.66983 2.06819 2.67352 2.06968 2.06977 2.07036 2.67041 2.06787 2.06951 1.67552 1.96960 2.09897 2.16493 1.93573 1.96687 1.96657 2.22741 2.05180 1.91607 1.91383 1.88533 1.91193 1.94901 1.88714 1.92391 1.92508 1.90073 1.92798 1.89513 1.89022 1.93609 1.94730 1.89630 1.90085 1.90101 1.88097 1.92384 1.89814 1.95126 1.90416 1.90374 1.88175 2.05721 2.03950 2.17723 1.91283 1.97949 1.91425 1.88459 1.88458 1.88555 2.12556 2.08881 2.06643 2.09031 2.08366 2.10921 2.11047 2.07293 2.09973 2.19293 2.06165 2.02301 2.09869 2.09193 2.09182 2.09521 2.08085 2.10707 2.09363 2.09220 2.09734 2.09067 2.09183 2.10055 2.17879 2.04334 2.06101 2.07822 2.10093 2.10403 2.14266 2.03011 2.11041 1.13223 -2.00767 -1.04681 2.13627 0.96589 -1.13545 3.09491 -2.49594 1.68591 -0.36692 -0.97619 -3.10988 1.10121 2.49972 0.36603 -1.70607 -0.01385 2.98907 2.77008 -0.51019 1.01289 -1.10985 3.10207 -3.04710 1.11335 -0.95792 -1.01191 -3.09871 1.10867 3.04791 0.96111 -1.11469 1.00894 -1.09849 3.07503 -3.06747 1.10829 -1.00139 -3.07300 0.21925 0.75438 -2.50572 0.00696 -3.12415 -0.01227 3.12603 -0.97066 1.17906 -3.05702 1.13183 -3.00163 -0.95453 -3.06125 -0.91152 1.13558 0.98100 3.06415 -1.16759 3.11298 -1.08706 0.96438 -1.09981 0.98334 3.03479 2.33103 -0.88614 -0.95984 2.10619 -0.03776 3.10211 -3.10471 0.03515 -3.10147 0.02952 -0.03289 3.09809 3.13201 0.00224 -0.00787 -3.13764 0.00332 3.14097 -3.12751 0.01015 -0.07969 3.02041 -3.10510 -0.00499 -3.03307 0.09794 0.00150 3.13251 3.10043 -0.04444 0.00017 3.13848 -0.02246 3.13676 3.10712 -0.01684 0.02470 -3.13461 -3.11294 0.01093 0.00892 -3.12923 -3.12939 0.01564 0.00003 0.00005 0.00008 0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00005 -0.00007 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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-0.00003 0.00005 0.00025 0.00033 0.00005 -0.00002 0.00004 0.00017 0.00011 0.00017 0.00005 -0.00005 -0.00001 -0.00006 -0.00017 -0.00012 -0.00004 -0.00006 -0.00012 0.00008 0.00007 0.00001 0.00023 0.00013 0.00008 -0.00024 0.00019 0.00014 -0.00012 -0.00007 -0.00009 -0.00001 -0.00004 -0.00019 -0.00012 -0.00014 0.00002 0.00009 0.00007 -0.00005 0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00004 0.00009 0.00010 -0.00010 -0.00030 0.00000 -0.00021 -0.00025 -0.00020 -0.00005 0.00000 0.00017 0.00019 -0.00003 -0.00001 0.00011 -0.00003 0.00005 -0.00009 -0.00001 0.00011 -0.00002 0.00010 -0.00021 -0.00025 0.00010 0.00006 0.00014 0.00018 -0.00016 -0.00011 -0.00005 0.00001 -0.00001 0.00005 -0.00009 0.00005 0.00005 0.00020 0.00006 -0.00008 -0.00006 -0.00020 0.00004 -0.00001 -0.00002 -0.00007 0.00025 0.00036 0.00032 0.00014 -0.00007 -0.00003 -0.00011 -0.00004 0.00002 -0.00005 -0.00005 -0.00012 -0.00014 -0.00005 -0.00005 0.00007 -0.00004 -0.00010 -0.00013 -0.00001 0.00001 -0.00015 -0.00027 -0.00003 -0.00009 -0.00003 -0.00012 0.00005 0.00003 -0.00009 -0.00001 -0.00009 0.00002 -0.00010 -0.00006 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00032 -0.00027 0.00026 0.00044 0.00012 0.00003 0.00003 -0.00013 0.00007 -0.00019 -0.00040 -0.00011 0.00015 0.00020 0.00033 -0.00018 0.00004 -0.00028 0.00024 -0.00001 0.00018 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00009 -0.00005 -0.00004 0.00007 0.00006 -0.00011 -0.00001 0.00004 0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00014 -0.00011 0.00004 -0.00016 0.00013 0.00002 0.00005 -0.00007 0.00004 0.00007 -0.00012 -0.00029 0.00013 0.00017 -0.00005 -0.00005 0.00009 0.00006 -0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00002 -0.00006 0.00007 -0.00009 0.00010 -0.00001 -0.00002 0.00004 -0.00002 0.00044 0.00039 0.00002 -0.00023 0.00065 0.00083 0.00072 0.00205 0.00223 0.00211 -0.00060 -0.00080 -0.00088 -0.00201 -0.00222 -0.00230 -0.00018 -0.00001 0.00125 0.00141 -0.00005 -0.00012 -0.00006 0.00011 0.00005 0.00010 0.00012 0.00000 0.00003 -0.00005 -0.00017 -0.00014 -0.00026 -0.00024 -0.00029 -0.00004 -0.00002 -0.00006 -0.00050 -0.00069 0.00111 0.00092 0.00008 0.00002 -0.00019 -0.00022 -0.00027 -0.00020 -0.00024 -0.00079 -0.00072 -0.00076 -0.00014 -0.00007 -0.00011 0.00022 0.00029 0.00027 0.00031 0.00038 0.00036 0.00067 0.00074 0.00072 0.00005 -0.00004 0.00024 0.00015 -0.00023 -0.00018 -0.00015 -0.00010 0.00013 0.00012 0.00004 0.00003 0.00014 0.00009 0.00009 0.00004 0.00003 0.00008 0.00004 0.00008 -0.00056 -0.00030 -0.00038 -0.00013 0.00024 0.00030 0.00008 0.00013 0.00027 0.00021 0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00005 -0.00004 -0.00006 -0.00009 -0.00011 0.00014 0.00017 0.00020 0.00023 3.49567 3.49462 2.79598 2.79662 2.63277 2.80155 2.79658 2.78754 2.50259 2.63166 2.56285 2.58678 2.90848 2.09624 2.07995 2.90933 2.07835 2.09832 2.11849 2.08968 2.08998 2.12119 2.84316 2.08731 2.11583 2.08770 2.68305 2.68777 2.66809 2.66454 2.07089 2.70582 2.71069 2.66399 2.66976 2.06816 2.67353 2.06967 2.06975 2.07035 2.67040 2.06782 2.06950 1.67519 1.96933 2.09922 2.16537 1.93585 1.96691 1.96660 2.22727 2.05188 1.91589 1.91343 1.88522 1.91208 1.94921 1.88747 1.92373 1.92512 1.90045 1.92822 1.89513 1.89041 1.93607 1.94734 1.89628 1.90090 1.90103 1.88091 1.92381 1.89817 1.95126 1.90425 1.90369 1.88171 2.05728 2.03956 2.17712 1.91283 1.97954 1.91428 1.88455 1.88455 1.88555 2.12552 2.08894 2.06632 2.09035 2.08350 2.10934 2.11049 2.07298 2.09966 2.19296 2.06171 2.02290 2.09840 2.09206 2.09199 2.09516 2.08080 2.10716 2.09369 2.09215 2.09734 2.09062 2.09189 2.10054 2.17878 2.04328 2.06108 2.07813 2.10103 2.10402 2.14264 2.03015 2.11039 1.13267 -2.00728 -1.04679 2.13604 0.96654 -1.13462 3.09563 -2.49389 1.68813 -0.36480 -0.97679 -3.11068 1.10032 2.49771 0.36382 -1.70836 -0.01403 2.98905 2.77133 -0.50878 1.01283 -1.10997 3.10201 -3.04699 1.11339 -0.95782 -1.01180 -3.09871 1.10870 3.04786 0.96094 -1.11483 1.00868 -1.09872 3.07474 -3.06751 1.10827 -1.00145 -3.07349 0.21856 0.75549 -2.50480 0.00704 -3.12413 -0.01246 3.12581 -0.97094 1.17886 -3.05726 1.13104 -3.00235 -0.95529 -3.06139 -0.91160 1.13547 0.98122 3.06444 -1.16732 3.11328 -1.08668 0.96474 -1.09914 0.98409 3.03551 2.33108 -0.88618 -0.95960 2.10633 -0.03799 3.10193 -3.10487 0.03506 -3.10134 0.02964 -0.03285 3.09813 3.13215 0.00233 -0.00778 -3.13760 0.00334 3.14105 -3.12747 0.01023 -0.08024 3.02011 -3.10547 -0.00512 -3.03283 0.09824 0.00158 3.13265 3.10070 -0.04423 0.00020 3.13845 -0.02248 3.13676 3.10716 -0.01678 0.02466 -3.13467 -3.11303 0.01082 0.00906 -3.12906 -3.12919 0.01588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.008353 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801250e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 13 16 6 7 10 8 9 11 10 15 20 22 8 23 24 9 25 26 27 28 29 30 12 31 32 33 13 14 17 18 34 16 20 21 19 35 19 36 37 38 22 39 40 1.8497 1.8491 1.4794 1.4798 1.3932 1.4825 1.4799 1.4751 1.3243 1.3926 1.3562 1.3689 1.5392 1.1093 1.1007 1.5395 1.0998 1.1104 1.1211 1.1058 1.106 1.1226 1.5047 1.1046 1.1197 1.1048 1.4199 1.4223 1.4119 1.4101 1.0959 1.4319 1.4344 1.4098 1.4128 1.0944 1.4148 1.0952 1.0953 1.0956 1.4131 1.0943 1.0951 -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 = -0.0001|-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 = -0.0001|-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 A71 A72 A73 A74 A75 13 6 6 7 8 8 9 10 20 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 4 3 3 3 31 31 32 10 10 13 1 1 12 12 12 18 4 4 16 1 1 15 13 13 19 14 14 19 17 17 18 5 5 15 16 16 22 5 5 21 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 16 7 10 10 9 11 11 15 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 12 12 31 32 33 32 33 33 13 14 14 12 17 17 18 34 34 16 20 20 15 21 21 19 35 35 19 36 36 18 37 37 15 38 38 22 39 39 21 40 40 96.0001 112.8496 120.2618 124.0416 110.9089 112.6936 112.6762 127.6209 117.5596 109.783 109.6546 108.0215 109.5457 111.6698 108.1251 110.2319 110.2991 108.9036 110.4652 108.5831 108.3016 110.9297 111.572 108.6499 108.9109 108.9201 107.7717 110.2277 108.7556 111.7988 109.1003 109.0763 107.816 117.8694 116.8547 124.7462 109.5972 113.4167 109.6782 107.9789 107.9785 108.0339 121.7854 119.6798 118.3975 119.766 119.3849 120.849 120.9213 118.7704 120.3056 125.6454 118.1238 115.9102 120.2459 119.859 119.8525 120.0465 119.2238 120.7261 119.9562 119.8744 120.169 119.7864 119.8531 120.3528 124.8356 117.0746 118.0872 119.0733 120.3745 120.552 122.7654 116.3167 120.9176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 10 10 22 22 20 20 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 4 4 10 10 14 14 10 10 13 13 1 1 12 12 12 12 34 34 4 4 20 20 4 4 16 16 1 1 15 15 13 13 35 35 14 14 36 36 16 16 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 15 15 20 20 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 12 17 15 21 8 23 24 8 23 24 9 25 26 9 25 26 4 12 4 12 6 27 28 6 27 28 7 29 30 7 29 30 31 32 33 31 32 33 2 12 16 20 15 38 21 40 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 13 14 13 14 1 17 1 17 18 34 18 34 19 35 19 35 19 36 19 36 1 21 1 21 5 38 5 38 22 39 22 39 18 37 18 37 17 37 17 37 5 40 5 64.8718 -115.0308 -59.978 122.3994 55.3416 -65.0564 177.3254 -143.0066 96.5954 -21.0228 -55.9318 -178.1829 63.0944 143.2233 20.9721 -97.7505 -0.7936 171.2608 158.7141 -29.2315 58.0341 -63.5895 177.7353 -174.5862 63.7901 -54.885 -57.9784 -177.5432 63.5221 174.6325 55.0676 -63.8671 57.8081 -62.9386 176.1861 -175.7531 63.5002 -57.3751 -176.0698 12.5623 43.2226 -143.5674 0.399 -179.0004 -0.7029 179.1086 -55.615 67.5553 -175.1545 64.8491 -171.9806 -54.6904 -175.3966 -52.2264 65.0638 56.2072 175.5628 -66.8981 178.3604 -62.284 55.2551 -63.0143 56.3414 173.8805 133.5582 -50.7718 -54.9945 120.6755 -2.1634 177.7377 -177.8871 2.0141 -177.7009 1.6915 -1.8847 177.5077 179.4508 0.1282 -0.4508 -179.7733 0.19 179.9645 -179.1932 0.5813 -4.5657 173.057 -177.9089 -0.2861 -173.7823 5.6115 0.086 179.4798 177.6417 -2.5461 0.0097 179.8219 -1.2871 179.7231 178.0251 -0.9646 1.4153 -179.6001 -178.3586 0.6261 0.5112 -179.2918 -179.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2736999999998 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74101 1.22738 0.97759 1.00697 1.07368 0.87714 1.80268 1.79795 1.79679 0.20978 0.21047 0.21112 0.76105 0.70126 0.68052 0.60710 0.45656 0.53927 1.15915 0.83118 0.80998 0.71384 0.94376 1.00479 1.12778 0.12413 0.11787 0.33448 1.15940 0.83087 0.83608 0.73245 0.90392 0.97574 1.13874 0.04435 0.11774 0.30825 1.15953 0.83052 0.86122 0.77071 0.94041 1.12454 0.91947 -0.08369 0.23630 0.28573 1.15978 0.83031 0.89513 0.72673 0.97113 0.99088 0.96371 -0.05589 0.22950 0.26841 1.17425 0.81419 0.73395 0.62132 0.89172 0.82340 0.94925 0.06664 0.10114 0.19781 1.17425 0.81417 0.73240 0.63711 0.86421 0.91189 0.88816 0.06644 0.16343 0.14002 1.17429 0.81414 0.73352 0.61514 0.86680 0.91375 0.87313 0.06599 0.17535 0.15236 1.17429 0.81414 0.73386 0.61140 0.89028 0.82782 0.93645 0.09220 0.10243 0.20206 1.17444 0.81400 0.76812 0.36229 0.83707 0.90257 0.78403 -0.04223 0.17987 0.21431 1.17425 0.81428 0.73656 0.67282 0.82482 0.95200 0.92470 0.10473 0.22828 0.19869 1.17430 0.81376 0.75352 0.42646 0.86578 0.89377 0.86883 -0.04956 -0.02282 -0.07916 1.17436 0.81379 0.74038 0.63789 0.85139 0.92478 0.83066 0.15977 0.13157 0.13080 1.17436 0.81392 0.75535 0.53673 0.85629 0.92007 0.85174 0.21705 0.07489 0.17163 1.17430 0.81387 0.76539 0.32772 0.86692 0.88285 0.86871 -0.00236 -0.01912 0.04348 1.17435 0.81388 0.74557 0.56754 0.94074 0.83713 0.83722 0.05241 0.14928 0.14299 1.17437 0.81400 0.75605 0.51576 0.86427 0.91201 0.84997 0.18901 0.01149 0.14691 1.17437 0.81411 0.75578 0.51399 0.85351 0.91927 0.85777 0.13742 0.03016 0.18382 1.17439 0.81411 0.75812 0.51621 0.84411 0.93850 0.84046 0.09733 0.15672 0.08747 1.17436 0.81399 0.76528 0.52102 0.88579 0.87817 0.84787 0.15414 0.21330 0.21416 1.17435 0.81400 0.75667 0.49612 0.92276 0.87607 0.84207 0.00160 0.14170 0.16845 1.17436 0.81418 0.76744 0.46923 0.95342 0.83756 0.82554 0.15284 0.16852 0.19244 0.51688 0.25460 0.51357 0.25616 0.51612 0.24966 0.51645 0.24139 0.51863 0.29672 0.51829 0.25614 0.51868 0.26098 0.51899 0.28963 0.51644 0.25297 0.51798 0.29173 0.51661 0.25384 0.51698 0.21390 0.51691 0.22048 0.51973 0.23951 0.51922 0.23937 0.51853 0.21280 0.51562 0.22847 0.52141 0.23260 3.9612 4.2351 0.9126 5.8703 -128.4584 -132.6414 -139.6163 -9.8700 10.3805 1.1282 5.1136 0.9306 -6.0442 -9.8700 10.3805 1.1282 29.1164 42.2863 34.6572 27.1455 36.5873 -2.7380 18.9971 4.8337 20.3784 -19.8023 -6598.3318 -2380.0066 -808.9717 -71.9615 94.9484 -109.0633 95.9641 -86.5732 62.4449 -1711.0024 -1385.7969 -556.3839 15.5922 43.1570 21.9080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2736999999998 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280550 0.000000 7.032621 2.877552 0.000000 3.210650 2.328065 5.014736 0.000000 4.688599 6.006109 8.571281 3.698340 0.000000 5.270745 1.479400 2.489424 2.759974 6.206690 0.000000 4.835757 1.479832 2.477069 3.690396 7.357310 2.465516 0.000000 6.663265 2.469627 1.482532 4.116472 7.440151 1.539174 2.888167 0.000000 6.330713 2.477039 1.479946 4.786165 8.413996 2.903432 1.539515 2.440122 0.000000 3.148201 1.393240 4.260822 1.324304 4.847983 2.491424 2.537587 3.692330 3.726549 0.000000 8.477277 4.284407 1.475123 6.372097 9.826313 3.818638 3.809946 2.461976 2.459573 5.639165 0.000000 2.836396 2.469650 5.102942 2.507835 5.304670 3.843123 2.974994 4.816888 4.166164 1.504680 6.395571 0.000000 1.849697 3.657166 6.337082 3.190325 5.251850 4.973074 4.030374 6.099728 5.368421 2.555543 7.675139 1.419871 0.000000 4.152858 3.030702 5.105818 3.586996 6.225663 4.404250 3.217885 4.974484 3.974330 2.531062 6.182987 1.422282 2.441264 0.000000 2.852513 3.664569 6.404680 1.392642 2.473756 4.131174 4.936891 5.482003 6.107062 2.438208 7.755116 3.045668 3.205486 4.177818 0.000000 1.849083 4.463677 7.311998 2.512774 2.840209 5.163669 5.484488 6.579387 6.832583 3.144798 8.722060 3.244506 2.748732 4.491778 1.431906 0.000000 2.824464 4.847006 7.336849 4.532771 6.150040 6.242141 4.983012 7.235198 6.193675 3.850448 8.584745 2.462789 1.411874 2.820867 4.412144 3.780735 0.000000 4.672152 4.392318 6.301863 4.819354 6.999337 5.797483 4.351545 6.313015 5.031714 3.833471 7.278785 2.464196 2.822691 1.410063 5.161681 5.189092 2.446113 0.000000 4.146946 5.143558 7.319480 5.208175 6.976506 6.589383 5.112765 7.326672 6.047119 4.351217 8.407910 2.847370 2.446822 2.445834 5.265887 4.903671 1.412811 1.414765 0.000000 4.156470 4.701303 7.219738 2.424937 1.356229 4.870685 6.091924 6.088899 7.094110 3.621352 8.470156 4.282404 4.507346 5.208173 1.434427 2.429597 5.582071 6.160783 6.332253 0.000000 2.828825 5.849311 8.685556 3.767949 2.442280 6.468190 6.892819 7.880781 8.229706 4.522273 10.083541 4.523100 3.849716 5.659525 2.459163 1.409775 4.573521 6.176038 5.715916 2.761272 0.000000 4.142147 6.467367 9.205432 4.192521 1.368928 6.873199 7.682258 8.215739 8.896572 5.187341 10.540589 5.382532 4.964090 6.401791 2.809217 2.433205 5.704672 6.992104 6.693162 2.330514 1.413120 0.000000 5.334270 2.126776 2.780814 3.237172 6.599157 1.109312 2.764149 2.177636 3.338748 3.058510 4.113710 4.408112 5.342415 5.151986 4.521109 5.397100 6.655406 6.502692 7.153066 5.326400 6.683912 7.165914 0.000000 5.251823 2.099446 3.451680 2.302549 5.356308 1.100687 3.397178 2.198118 3.884715 2.559876 4.648748 4.016885 5.091521 4.663398 3.549157 4.762604 6.405394 6.068673 6.821135 4.029353 5.953028 6.161352 1.789351 0.000000 4.506414 2.128104 3.432745 3.973078 7.469398 3.415736 1.099838 3.882863 2.182608 2.673847 4.629719 2.505586 3.420730 2.566977 5.038239 5.369937 4.149131 3.479014 4.168078 6.283078 6.746888 7.650408 3.762112 4.215703 0.000000 4.901887 2.118425 2.737551 4.097851 7.747163 2.737465 1.110435 3.290518 2.166277 3.102493 4.075793 3.649964 4.451203 4.141409 5.308359 5.732646 5.450748 5.201183 5.768518 6.516613 7.129216 7.992156 2.569675 3.731397 1.791572 0.000000 6.918883 2.776866 2.162646 4.198243 7.294831 2.178189 3.333640 1.121125 2.754362 3.792615 2.785014 4.773013 6.146196 4.692291 5.487266 6.668996 7.190994 5.992510 7.127773 5.956048 7.921892 8.154283 3.095652 2.484641 4.143328 4.010858 0.000000 7.437414 3.418596 2.114063 4.767336 7.856107 2.166951 3.875769 1.105821 3.390259 4.568059 2.663600 5.808914 7.048188 6.045609 6.082860 7.241971 8.241194 7.399436 8.394625 6.536298 8.486554 8.715858 2.463884 2.558816 4.918133 4.082397 1.799048 0.000000 6.914315 3.425948 2.113278 5.743568 9.397585 3.891974 2.169690 3.391781 1.105965 4.613260 2.664074 4.860950 5.929991 4.591865 7.033060 7.632646 6.613471 5.444673 6.395650 8.096518 9.036765 9.798644 4.136846 4.923580 2.525445 2.463131 3.764164 4.211275 0.000000 6.575852 2.782989 2.164314 4.893903 8.342761 3.345839 2.181721 2.757203 1.122564 3.826100 2.787103 4.067071 5.368751 3.532026 6.147301 6.932080 6.065828 4.518710 5.706562 7.038659 8.288139 8.879294 4.049971 4.133557 2.487904 3.092379 2.596514 3.765624 1.800839 0.000000 9.067485 4.875545 2.118743 6.786292 10.118764 4.092531 4.590071 2.698463 3.408735 6.226827 1.104572 7.154958 8.426162 7.065507 8.164520 9.202569 9.428725 8.232772 9.341066 8.772726 10.533024 10.905712 4.244328 4.809966 5.514567 4.716953 3.131863 2.423883 3.658872 3.801707 0.000000 8.826391 4.597873 2.177732 6.586068 9.895690 4.246521 4.243602 2.803246 2.805659 5.851871 1.119695 6.498536 7.849279 6.077375 7.927330 8.955137 8.674800 7.108216 8.347701 8.550299 10.287247 10.671030 4.777069 4.936840 4.932484 4.748652 2.661436 3.092606 3.100838 2.668402 1.799250 0.000000 8.891142 4.878013 2.119926 7.099814 10.661118 4.603616 4.086676 3.412380 2.694514 6.240770 1.104782 6.847581 8.052189 6.582477 8.481998 9.335834 8.867151 7.555413 8.641623 9.307792 10.725597 11.288657 4.767352 5.536029 4.780795 4.216513 3.798584 3.661546 2.422139 3.129368 1.787161 1.800047 0.000000 5.008757 2.813922 4.433663 3.750738 6.567258 4.007905 3.016692 4.279796 3.379880 2.717181 5.371356 2.173514 3.430845 1.095870 4.561438 5.158470 3.916507 2.179153 3.441372 5.442342 6.359210 6.948640 4.892294 4.297185 2.616478 4.082491 3.840537 5.351937 4.091250 2.720645 6.258147 5.141089 5.837461 0.000000 2.928360 5.768786 8.300448 5.259049 6.436563 7.123786 5.895529 8.202366 7.173229 4.721615 9.580458 3.446535 2.167948 3.915078 4.933277 4.014720 1.094440 3.443296 2.184923 6.061680 4.545365 5.766825 7.441591 7.255820 5.067297 6.237207 8.212279 9.180428 7.544620 7.110891 10.407726 9.718121 9.833778 5.010547 0.000000 5.767161 5.086617 6.622613 5.702497 7.837563 6.428381 4.930801 6.719529 5.319171 4.704022 7.416490 3.453288 3.917822 2.174002 6.099133 6.218426 3.440070 1.095230 2.181397 6.996877 7.168774 7.902425 7.204648 6.729966 4.074647 5.849593 6.279452 7.809053 5.645594 4.633609 8.416768 7.108275 7.644323 2.508608 4.352440 0.000000 5.000643 6.212868 8.274926 6.282380 7.805973 7.665367 6.089815 8.350472 6.947077 5.446482 9.298761 3.942616 3.438002 3.440419 6.257985 5.793538 2.176283 2.183404 1.095278 7.268001 6.457193 7.431989 8.226308 7.908876 5.092485 6.725056 8.119821 9.430005 7.199969 6.561396 10.268551 9.196667 9.469246 4.350088 2.517270 2.518666 0.000000 5.026211 4.654268 6.876851 2.621976 2.095772 4.568795 6.115374 5.613675 6.918589 3.813861 8.019610 4.676883 5.182655 5.440275 2.176627 3.423194 6.294202 6.506055 6.890585 1.095588 3.856747 3.314105 5.121143 3.594567 6.442980 6.599445 5.387833 5.953864 7.977472 6.811920 8.240307 8.036595 8.935634 5.454558 6.892660 7.243681 7.854892 0.000000 2.958659 6.600601 9.454123 4.678451 3.424583 7.318578 7.502632 8.753538 8.906854 5.275720 10.876496 5.077484 4.135616 6.203179 3.455234 2.178300 4.617725 6.536632 5.849743 3.855088 1.094268 2.183208 7.464385 6.893104 7.250851 7.670542 8.838705 9.393044 9.635041 8.997453 11.365207 11.114017 11.451226 7.017593 4.328345 7.542115 6.463696 4.950416 0.000000 5.015950 7.562406 10.295647 5.284816 2.098226 7.949357 8.768740 9.286434 9.989208 6.277233 11.625060 6.408742 5.894455 7.388522 3.903837 3.434550 6.498733 7.879573 7.487179 3.305967 2.187814 1.095138 8.221817 7.210203 8.711675 9.065040 9.208514 9.758249 10.887355 9.957725 11.975441 11.743693 12.381182 7.960371 6.433162 8.765002 8.134875 4.186466 2.532091 0.000000 0.4121677 0.1793603 0.1410921 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= 255 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 13009 LenP2D= 41004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.25D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1274.05618085397 -1274.11698490396 -0.060804049986 -1274.29230530094 -0.175320396985 -1274.31760433268 -0.025299031734 -1274.35966541721 -0.042061084532 -1274.36283167879 -0.003166261580 -1274.36352654196 -0.000694863177 -1274.36356558920 -0.000039047236 -1274.36357588872 -0.000010299524 -1274.36360060572 -0.000024716992 -1274.36360083455 -0.000000228837 -1274.36360111438 -0.000000279830 -1274.36360146385 -0.000000349469 -1274.36360148372 -0.000000019863 -1274.36360148607 -0.000000002356 -1274.36360148667 -0.000000000595 -1274.36360148665 0.000000000017 -1274.36360148667 -0.000000000020 -1274.36360149 18 1.270052777616e+03 -6.788712783660e+03 2.341604990716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55843699e+00 1.66623038e+00 3.59050797e-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 16 7 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 -0.000125188 0.003891610 -0.033894444 -0.049932128 0.015851127 0.023108065 0.004048275 -0.002821623 -0.004403496 0.003118541 -0.008834204 0.005086632 0.003545805 -0.007461426 0.007001904 -0.002847918 -0.005537332 -0.003024961 0.004735918 0.002410272 0.001379907 -0.001997458 -0.004299791 -0.009262938 -0.000990289 -0.002618788 -0.011038845 0.033434939 -0.003532599 -0.018005053 0.006255137 -0.005015745 -0.008240465 0.015065377 -0.016081118 -0.005840189 0.000634858 0.012505180 0.009143533 0.004753625 0.003369652 0.006464252 0.022127259 0.000102801 -0.003350254 -0.011032247 0.005360638 0.000289200 -0.006788723 0.005857076 -0.004017450 0.007812560 0.002979214 0.010541168 -0.002671217 0.011464907 -0.000992574 -0.009457151 -0.022259267 0.018435660 0.000100872 0.006730313 -0.007894260 -0.021403815 -0.006763604 0.006792950 0.003663525 -0.007383593 -0.005262878 -0.006857896 0.000330631 0.000739539 -0.006182364 0.003373715 0.003106387 0.003883885 -0.004117075 -0.008239377 -0.003004310 0.006325755 0.013203302 0.004126713 -0.004721092 -0.000417707 0.005631565 0.001429742 -0.003582385 -0.003069919 0.008642429 0.012077503 0.001151896 -0.005883509 0.001575937 0.001582546 0.007091344 0.013176827 0.002406588 0.004173750 -0.004020098 0.003142645 -0.006080721 0.000032125 -0.004529214 -0.000786449 -0.003877539 0.003116684 0.002882320 0.004878644 -0.001506306 0.006192194 0.000400299 0.007466356 -0.001968750 0.001026226 -0.001381823 0.004840927 -0.003212443 -0.008027606 0.000361091 0.000117297 0.049932128 0.009823154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.38578465081 -1274.38582480659 -0.000040155774 -1274.38582409820 0.000000708387 -1274.38586574928 -0.000041651081 -1274.38586547485 0.000000274431 -1274.38586603449 -0.000000559638 -1274.38586628319 -0.000000248701 -1274.38586632801 -0.000000044827 -1274.38586632994 -0.000000001923 -1274.38586633012 -0.000000000181 -1274.38586633015 -0.000000000033 -1274.38586633 11 1.268955653864e+03 -6.745937581738e+03 2.320944106468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353784. IVT= 231414 IEndB= 231414 NGot= 2818572288 MDV= 2206523185 LenX= 2206523185 LenY= 2206453048 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097494 -14.035846 -14.000122 -13.989810 -13.988195 -9.992310 -9.954004 -9.949082 -9.943280 -9.941001 -9.940595 -9.933110 -9.928504 -9.928134 -9.928075 -9.927233 -9.926144 -9.925936 -9.924305 -9.923384 -9.919400 -9.913023 -7.698688 -5.721901 -5.717468 -5.707337 -0.903743 -0.862616 -0.850849 -0.824386 -0.801725 -0.749878 -0.719847 -0.710012 -0.703105 -0.686719 -0.665865 -0.648545 -0.614294 -0.599095 -0.577294 -0.567201 -0.560048 -0.542135 -0.534117 -0.499375 -0.485300 -0.469523 -0.448453 -0.441163 -0.433237 -0.428137 -0.425240 -0.422813 -0.413100 -0.412485 -0.402782 -0.395391 -0.388241 -0.379602 -0.371111 -0.366070 -0.348813 -0.347168 -0.341162 -0.334455 -0.333262 -0.329057 -0.322497 -0.314999 -0.312332 -0.309771 -0.304337 -0.266150 -0.251429 -0.245978 -0.242963 -0.211670 -0.206845 -0.188403 -0.179746 -0.173789 -0.078979 -0.060994 -0.052989 -0.043130 -0.008480 0.009826 0.027368 0.063919 0.070220 0.081096 0.084604 0.090694 0.099704 0.109677 0.114442 0.115528 0.122595 0.125542 0.128649 0.132223 0.135869 0.138878 0.141878 0.149907 0.161635 0.164335 0.166184 0.168213 0.176279 0.177403 0.180581 0.186164 0.189472 0.201856 0.205878 0.212327 0.214391 0.217852 0.219593 0.226502 0.238070 0.239213 0.252232 0.256287 0.267196 0.268792 0.273811 0.280118 0.285598 0.291515 0.295610 0.309079 0.316867 0.318958 0.322965 0.328601 0.333016 0.337294 0.343868 0.347282 0.351281 0.352074 0.357044 0.363110 0.372151 0.375803 0.376393 0.381767 0.382096 0.390367 0.401848 0.405677 0.410566 0.416058 0.422465 0.424381 0.431700 0.437063 0.453174 0.456789 0.464459 0.475074 0.482458 0.492267 0.500061 0.505632 0.512229 0.530016 0.537668 0.550984 0.559974 0.566015 0.572760 0.596725 0.598503 0.601112 0.609472 0.621607 0.630676 0.646210 0.659102 0.661810 0.668804 0.689290 0.707790 0.734940 0.739895 0.761360 0.765390 0.794877 0.798840 0.808094 0.823722 0.845498 0.858191 0.868026 0.877325 0.890109 0.905026 0.914443 0.926038 0.935241 0.936784 0.966833 0.981777 0.991939 0.997428 1.003795 1.020463 1.028363 1.034100 1.055395 1.083437 1.104585 1.119259 1.126410 1.132959 1.142622 1.147465 1.152389 1.185102 1.186574 1.203208 1.215399 1.235986 1.246074 1.259359 1.270961 1.311413 1.334620 1.459007 1.471176 1.489597 1.504661 1.510560 1.552395 5.144938 5.178740 5.230284 7.527375 22.286790 22.350729 22.489189 22.511643 22.536853 22.561361 22.563162 22.572871 22.592509 22.604810 22.618176 22.648745 22.657778 22.664312 22.681662 22.725266 22.775403 31.510245 31.521275 31.522669 31.596755 191.794338 121.095944 22.046385 22.049595 22.046723 22.044657 15.956530 15.954508 15.955111 15.955073 15.957178 15.953199 15.957767 15.958020 15.956774 15.954185 15.955790 15.954695 15.955827 15.955876 15.954240 15.957602 15.954279 18.392649 17.453058 17.459701 17.473213 1.800193 1.764796 1.806900 1.935253 1.571241 1.847065 1.672306 1.517078 1.637976 1.656931 1.653196 1.987939 1.650114 1.481469 1.590249 1.571116 1.571262 1.607641 1.520328 1.328969 1.229594 1.538420 1.339539 1.386739 1.369637 1.263524 1.180200 1.216494 1.406105 1.398044 1.204866 1.215948 1.280763 1.445442 1.145144 1.155969 1.153385 1.124219 1.300126 1.395466 1.414560 1.499071 1.176515 1.476056 1.384767 1.448752 1.536492 1.502934 1.375219 1.247998 1.296650 1.808736 1.849866 1.896023 1.682819 1.651140 1.573940 1.464303 1.679735 1.564436 1.870143 2.007192 2.354770 1.409301 1.365877 1.262038 1.663862 1.383290 1.793366 1.422923 1.259290 1.281161 1.217491 1.187903 1.260729 1.249226 1.491977 1.376148 1.446317 1.332569 1.333875 1.382873 1.478781 1.315484 1.558322 1.341197 1.215878 1.320501 1.422911 1.346186 1.212986 1.251181 1.332733 1.420500 1.796673 1.356818 1.639199 1.299950 1.283497 1.387874 1.310624 1.797663 1.138351 1.552727 1.462752 1.501173 1.358465 2.019317 1.826611 1.767887 2.106105 1.667812 1.576423 1.747116 1.681701 1.713676 1.955048 1.597515 2.017560 1.860633 1.886946 1.571188 1.780148 1.472196 1.689991 2.080535 1.938593 1.940446 2.004650 2.176344 2.318138 2.232257 2.513961 2.628161 2.069585 2.292339 2.191373 2.263256 2.039216 2.056398 2.299609 2.304935 2.139285 2.208292 1.988762 2.057731 2.409531 2.340502 2.426985 2.587308 2.354856 3.014949 2.434410 1.938293 3.137072 2.009323 2.177745 2.327349 2.294450 2.282505 2.395142 2.355225 2.271593 2.538872 2.450060 2.248630 2.533707 2.532683 2.637743 2.495929 2.583067 2.713579 2.583282 2.749257 2.945859 2.867915 2.847257 2.667995 2.847743 2.806066 2.842347 2.898125 2.864587 3.023979 2.798414 2.827262 2.871655 2.630764 3.021912 2.818368 2.801543 2.778900 2.714592 2.811741 2.729036 2.776673 2.829926 2.734313 2.772250 2.828526 2.804750 2.898132 3.046995 2.804384 2.904337 2.806697 3.138220 3.803519 3.932369 3.252037 3.404369 4.176784 13.882493 13.837880 13.872813 29.819102 57.408897 57.407792 57.401138 57.408474 57.406896 57.406623 57.409395 57.397831 57.399241 57.402832 57.381249 57.391735 57.395452 57.390634 57.399710 57.386835 57.385861 80.071606 80.070313 80.071157 80.069717 495.363632 1.268955653864D+03 PT5127.600S 2017-07-15T19:43:36.000+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 S N 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 0.321671 -0.166964 -0.047544 -0.044741 0.020302 -0.373682 -0.392055 -0.384482 -0.384930 0.005544 -0.631117 0.355116 -0.395379 -0.372020 0.278243 -0.261112 -0.233854 -0.240201 -0.227402 -0.468080 -0.193785 -0.355531 0.228522 0.230262 0.234220 0.242166 0.184649 0.225569 0.220338 0.191387 0.230588 0.190289 0.229547 0.269119 0.262610 0.240758 0.241409 0.268679 0.255911 0.245984 0.00000 -9.99231 -9.95400 -9.94908 -9.94328 -9.94100 -9.94059 -9.93311 -9.92850 -9.92813 -9.92807 -9.92723 -9.92614 -9.92594 -9.92431 -9.92338 -9.91940 -9.91302 -7.69869 -5.72190 -5.71747 -5.70734 -0.90374 -0.86262 -0.85085 -0.82439 -0.80172 -0.74988 -0.71985 -0.71001 -0.70310 -0.68672 -0.66586 -0.64855 -0.61429 -0.59910 -0.57729 -0.56720 -0.56005 -0.54214 -0.53412 -0.49937 -0.48530 -0.46952 -0.44845 -0.44116 -0.43324 -0.42814 -0.42524 -0.42281 -0.41310 -0.41249 -0.40278 -0.39539 -0.38824 -0.37960 -0.37111 -0.36607 -0.34881 -0.34717 -0.34116 -0.33446 -0.33326 -0.32906 -0.32250 -0.31500 -0.31233 -0.30977 -0.30434 -0.26615 -0.25143 -0.24598 -0.24296 -0.21167 -0.20685 -0.18840 -0.17975 -0.17379 -0.07898 -0.06099 -0.05299 -0.04313 -0.00848 0.00983 0.02737 0.06392 0.07022 0.08110 0.08460 0.09069 0.09970 0.10968 0.11444 0.11553 0.12260 0.12554 0.12865 0.13222 0.13587 0.13888 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74105 1.22732 0.97836 1.00675 1.07575 0.89363 1.80393 1.79642 1.79486 0.20986 0.21101 0.21177 0.77266 0.67681 0.65007 0.68433 0.46111 0.54254 1.15919 0.83108 0.81769 0.71749 0.96418 0.96659 1.14287 0.09630 0.08505 0.37003 1.15940 0.83092 0.83353 0.73052 0.89727 0.91971 1.19405 0.04899 0.06536 0.38243 1.15947 0.83059 0.85635 0.75083 0.95108 1.09387 0.95349 -0.00647 0.23218 0.29418 1.15979 0.83033 0.89322 0.73779 0.96178 0.97692 0.97590 -0.06235 0.26637 0.25960 1.17428 0.81418 0.73244 0.64249 0.90914 0.79058 0.94935 0.07172 0.09226 0.20148 1.17429 0.81415 0.73157 0.65303 0.84459 0.89660 0.90316 0.04995 0.15336 0.16065 1.17434 0.81419 0.73197 0.62782 0.84915 0.89112 0.89117 0.05306 0.16025 0.18142 1.17434 0.81418 0.73266 0.62255 0.89074 0.81581 0.92432 0.09850 0.08753 0.20603 1.17440 0.81403 0.77121 0.31015 0.85055 0.90680 0.78726 -0.03625 0.13224 0.19602 1.17429 0.81433 0.73478 0.68417 0.81092 0.94927 0.91640 0.10067 0.22777 0.20141 1.17434 0.81381 0.75293 0.43997 0.86527 0.88287 0.85766 -0.04851 0.00548 -0.06664 1.17445 0.81380 0.74000 0.64995 0.84421 0.90060 0.81415 0.15344 0.12034 0.16357 1.17439 0.81396 0.75351 0.54886 0.86256 0.90684 0.84015 0.23156 0.05494 0.16768 1.17437 0.81396 0.76454 0.36523 0.85698 0.85854 0.86758 0.03224 0.00392 0.01818 1.17445 0.81393 0.74413 0.57213 0.92621 0.81149 0.82428 0.05042 0.17184 0.13494 1.17441 0.81403 0.75610 0.53401 0.87269 0.89884 0.83745 0.19041 0.00047 0.15089 1.17441 0.81415 0.75518 0.52844 0.85260 0.90829 0.84629 0.11765 0.05718 0.18348 1.17443 0.81415 0.75728 0.53439 0.84700 0.92821 0.82515 0.09004 0.15327 0.10372 1.17441 0.81405 0.76438 0.53359 0.88372 0.84747 0.85386 0.13790 0.21416 0.21401 1.17440 0.81404 0.75612 0.52571 0.91533 0.85217 0.84852 0.02088 0.12667 0.17073 1.17441 0.81423 0.76522 0.49004 0.93942 0.82659 0.82131 0.13999 0.18240 0.18585 0.51090 0.26469 0.50609 0.22969 0.51360 0.24632 0.51071 0.24987 0.50925 0.30245 0.51439 0.26656 0.51444 0.26819 0.50907 0.31033 0.51274 0.26005 0.50874 0.30181 0.51286 0.26261 0.51424 0.22443 0.51301 0.22860 0.51505 0.24912 0.51469 0.24843 0.51452 0.22941 0.51216 0.24157 0.51593 0.24517 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 S N 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 0.261773 -0.150460 -0.062182 -0.115572 0.000637 -0.377916 -0.381358 -0.374482 -0.366648 0.093598 -0.614008 0.322832 -0.374508 -0.354452 0.244465 -0.223812 -0.229300 -0.237660 -0.227636 -0.437565 -0.204565 -0.339475 0.224410 0.264221 0.240075 0.239413 0.188302 0.219053 0.217367 0.180602 0.227207 0.189449 0.224524 0.261330 0.258391 0.235831 0.236879 0.256074 0.246262 0.238904 0.00000 1.88029339e+00 1.59764064e+00 7.74007642e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7792 4.0608 0.1967 6.2745 -126.9197 -131.1549 -141.5147 -11.1538 10.6453 3.6576 6.2767 2.0415 -8.3183 -11.1538 10.6453 3.6576 35.3112 40.4836 28.1001 29.8219 24.4497 -10.6811 17.7035 3.4363 13.5048 -17.8296 -6515.1182 -2625.3590 -804.2612 -19.6348 130.6886 -110.9759 161.2203 -43.6856 102.1016 -1709.7912 -1403.4169 -610.1522 49.0175 55.8860 24.7323 0 -1274.3858663 9.621E-9 3.138E-5 4.6666071,1.5178213,-6.1844284,-8.2925794,7.9145243,2.7193367 C01 [X(C17H18N4S1)] 1.8802934 1.5976406 0.0774008 @ 0.000015073 0.000024973 -0.000067839 -0.000056353 0.000048469 0.000012550 -0.000011666 0.000024357 0.000020843 -0.000027417 0.000005704 -0.000035756 0.000000192 0.000037537 -0.000027457 0.000078668 -0.000147700 0.000004632 0.000046638 0.000064334 -0.000053538 -0.000025981 0.000036840 0.000002522 0.000015912 -0.000033397 0.000032368 -0.000040258 0.000041282 0.000023981 -0.000017975 0.000011415 -0.000001623 -0.000019542 -0.000059556 -0.000040272 0.000066038 -0.000010531 0.000080944 0.000002148 0.000027707 0.000014220 0.000044669 0.000050440 -0.000004267 -0.000066338 -0.000079837 0.000081180 -0.000015652 0.000027798 0.000013397 0.000000558 -0.000034360 -0.000000638 -0.000010008 -0.000001286 -0.000010806 -0.000020752 -0.000002171 -0.000002304 0.000016126 0.000013874 -0.000011548 0.000030660 -0.000024525 0.000030789 -0.000007884 0.000037957 -0.000005539 0.000003728 0.000020528 -0.000007765 -0.000008417 -0.000008356 0.000001242 -0.000013891 -0.000013167 0.000028176 0.000010755 -0.000013160 -0.000036708 -0.000004915 0.000005166 -0.000002426 0.000001665 0.000007481 0.000004352 0.000000644 -0.000018755 -0.000044925 0.000000302 0.000009870 -0.000008577 0.000002842 -0.000009401 -0.000032369 -0.000002438 -0.000008412 -0.000001995 0.000000687 0.000005651 -0.000000814 0.000005689 -0.000005840 0.000012168 0.000002252 -0.000006449 -0.000001677 0.000003551 -0.000010133 0.000014386 -0.000008119 -0.000002759 0.000002175 0.000002519 -0.000008166 0.000019245 0.000006292 -0.000003422 -0.000000329 292.2736999999998 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000131990 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2736999999998 0 1 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10610.inp" -scrdir="/scratch/" chk=000131990-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 000131990 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 32 14 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 31.9720718 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000057 0.037242 0.010825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.578976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.6519454476 264 612 264 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2736999999998 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280550 0.000000 7.032621 2.877553 0.000000 3.210650 2.328064 5.014736 0.000000 4.688599 6.006109 8.571282 3.698341 0.000000 5.270745 1.479400 2.489424 2.759974 6.206691 0.000000 4.835757 1.479833 2.477069 3.690396 7.357311 2.465516 0.000000 6.663265 2.469627 1.482533 4.116471 7.440151 1.539174 2.888167 0.000000 6.330713 2.477040 1.479946 4.786165 8.413997 2.903432 1.539516 2.440123 0.000000 3.148201 1.393239 4.260822 1.324304 4.847984 2.491424 2.537586 3.692329 3.726549 0.000000 8.477278 4.284407 1.475123 6.372097 9.826313 3.818638 3.809947 2.461977 2.459574 5.639165 0.000000 2.836396 2.469650 5.102942 2.507834 5.304671 3.843124 2.974993 4.816888 4.166164 1.504680 6.395571 0.000000 1.849697 3.657166 6.337083 3.190324 5.251850 4.973075 4.030374 6.099728 5.368421 2.555543 7.675140 1.419871 0.000000 4.152858 3.030702 5.105819 3.586995 6.225664 4.404250 3.217885 4.974484 3.974330 2.531062 6.182987 1.422282 2.441264 0.000000 2.852513 3.664569 6.404680 1.392641 2.473757 4.131174 4.936890 5.482003 6.107062 2.438208 7.755116 3.045668 3.205486 4.177817 0.000000 1.849082 4.463678 7.311998 2.512775 2.840210 5.163669 5.484488 6.579387 6.832584 3.144799 8.722061 3.244506 2.748732 4.491778 1.431907 0.000000 2.824463 4.847005 7.336849 4.532770 6.150040 6.242141 4.983012 7.235198 6.193675 3.850447 8.584745 2.462789 1.411873 2.820866 4.412143 3.780734 0.000000 4.672152 4.392317 6.301863 4.819353 6.999337 5.797484 4.351544 6.313015 5.031714 3.833470 7.278786 2.464196 2.822690 1.410063 5.161680 5.189091 2.446113 0.000000 4.146946 5.143558 7.319481 5.208175 6.976506 6.589384 5.112765 7.326672 6.047119 4.351217 8.407911 2.847370 2.446822 2.445834 5.265887 4.903670 1.412811 1.414766 0.000000 4.156470 4.701303 7.219739 2.424938 1.356230 4.870685 6.091924 6.088899 7.094110 3.621353 8.470156 4.282404 4.507346 5.208174 1.434428 2.429598 5.582071 6.160783 6.332253 0.000000 2.828824 5.849311 8.685556 3.767949 2.442280 6.468190 6.892819 7.880781 8.229707 4.522273 10.083542 4.523101 3.849716 5.659525 2.459163 1.409775 4.573521 6.176038 5.715916 2.761272 0.000000 4.142146 6.467367 9.205432 4.192521 1.368928 6.873199 7.682257 8.215739 8.896572 5.187342 10.540589 5.382532 4.964090 6.401790 2.809217 2.433205 5.704672 6.992103 6.693162 2.330514 1.413120 0.000000 5.334270 2.126776 2.780814 3.237172 6.599158 1.109312 2.764150 2.177636 3.338749 3.058510 4.113710 4.408112 5.342415 5.151986 4.521110 5.397101 6.655406 6.502692 7.153066 5.326401 6.683912 7.165914 0.000000 5.251823 2.099446 3.451680 2.302549 5.356309 1.100687 3.397177 2.198117 3.884715 2.559876 4.648748 4.016885 5.091521 4.663397 3.549157 4.762604 6.405394 6.068672 6.821135 4.029353 5.953028 6.161352 1.789351 0.000000 4.506414 2.128104 3.432745 3.973077 7.469398 3.415736 1.099837 3.882864 2.182608 2.673846 4.629719 2.505586 3.420730 2.566977 5.038238 5.369937 4.149131 3.479015 4.168079 6.283078 6.746888 7.650408 3.762111 4.215702 0.000000 4.901887 2.118425 2.737551 4.097851 7.747163 2.737465 1.110435 3.290518 2.166277 3.102492 4.075794 3.649963 4.451202 4.141408 5.308359 5.732646 5.450748 5.201182 5.768518 6.516613 7.129215 7.992155 2.569675 3.731396 1.791572 0.000000 6.918883 2.776866 2.162646 4.198243 7.294832 2.178189 3.333640 1.121124 2.754361 3.792615 2.785014 4.773014 6.146196 4.692291 5.487266 6.668996 7.190994 5.992509 7.127773 5.956048 7.921892 8.154283 3.095652 2.484641 4.143328 4.010858 0.000000 7.437414 3.418596 2.114063 4.767336 7.856108 2.166951 3.875769 1.105820 3.390259 4.568059 2.663600 5.808914 7.048188 6.045609 6.082861 7.241972 8.241194 7.399436 8.394626 6.536298 8.486555 8.715859 2.463885 2.558816 4.918133 4.082397 1.799048 0.000000 6.914315 3.425948 2.113278 5.743567 9.397585 3.891974 2.169690 3.391781 1.105964 4.613259 2.664074 4.860950 5.929990 4.591865 7.033059 7.632646 6.613471 5.444673 6.395651 8.096518 9.036764 9.798644 4.136845 4.923579 2.525445 2.463131 3.764163 4.211274 0.000000 6.575852 2.782989 2.164315 4.893902 8.342761 3.345839 2.181720 2.757204 1.122564 3.826099 2.787103 4.067070 5.368751 3.532026 6.147300 6.932080 6.065828 4.518710 5.706562 7.038659 8.288139 8.879294 4.049971 4.133556 2.487904 3.092378 2.596513 3.765624 1.800839 0.000000 9.067485 4.875545 2.118743 6.786292 10.118764 4.092531 4.590071 2.698463 3.408735 6.226826 1.104571 7.154958 8.426162 7.065506 8.164519 9.202569 9.428725 8.232772 9.341066 8.772727 10.533024 10.905712 4.244328 4.809966 5.514566 4.716953 3.131862 2.423883 3.658872 3.801707 0.000000 8.826391 4.597874 2.177732 6.586068 9.895691 4.246522 4.243602 2.803246 2.805659 5.851871 1.119694 6.498537 7.849279 6.077376 7.927330 8.955138 8.674800 7.108217 8.347702 8.550300 10.287248 10.671030 4.777069 4.936840 4.932484 4.748652 2.661436 3.092606 3.100838 2.668402 1.799250 0.000000 8.891142 4.878013 2.119925 7.099814 10.661119 4.603616 4.086676 3.412381 2.694514 6.240770 1.104782 6.847581 8.052189 6.582477 8.481998 9.335834 8.867151 7.555413 8.641623 9.307792 10.725597 11.288657 4.767352 5.536029 4.780795 4.216513 3.798584 3.661546 2.422139 3.129368 1.787161 1.800047 0.000000 5.008757 2.813921 4.433663 3.750738 6.567258 4.007905 3.016691 4.279795 3.379880 2.717180 5.371356 2.173514 3.430845 1.095871 4.561437 5.158470 3.916507 2.179153 3.441373 5.442342 6.359210 6.948639 4.892294 4.297184 2.616478 4.082490 3.840537 5.351937 4.091250 2.720644 6.258146 5.141089 5.837461 0.000000 2.928360 5.768786 8.300448 5.259048 6.436562 7.123786 5.895529 8.202366 7.173229 4.721615 9.580458 3.446534 2.167948 3.915077 4.933277 4.014719 1.094440 3.443296 2.184923 6.061680 4.545364 5.766824 7.441591 7.255819 5.067298 6.237207 8.212279 9.180428 7.544620 7.110891 10.407725 9.718122 9.833778 5.010548 0.000000 5.767161 5.086617 6.622614 5.702497 7.837563 6.428381 4.930801 6.719530 5.319171 4.704021 7.416490 3.453289 3.917822 2.174002 6.099132 6.218426 3.440070 1.095230 2.181397 6.996877 7.168774 7.902425 7.204648 6.729966 4.074648 5.849593 6.279453 7.809054 5.645594 4.633610 8.416768 7.108276 7.644323 2.508609 4.352440 0.000000 5.000643 6.212868 8.274927 6.282380 7.805974 7.665368 6.089815 8.350472 6.947077 5.446482 9.298761 3.942616 3.438002 3.440419 6.257985 5.793538 2.176284 2.183404 1.095278 7.268002 6.457194 7.431989 8.226308 7.908875 5.092485 6.725056 8.119821 9.430005 7.199968 6.561395 10.268550 9.196667 9.469246 4.350089 2.517271 2.518666 0.000000 5.026210 4.654267 6.876852 2.621976 2.095772 4.568796 6.115374 5.613675 6.918589 3.813861 8.019610 4.676883 5.182655 5.440275 2.176627 3.423195 6.294202 6.506055 6.890585 1.095588 3.856747 3.314105 5.121144 3.594568 6.442980 6.599445 5.387833 5.953864 7.977471 6.811920 8.240307 8.036596 8.935634 5.454558 6.892660 7.243682 7.854893 0.000000 2.958659 6.600601 9.454124 4.678452 3.424583 7.318579 7.502632 8.753538 8.906855 5.275721 10.876497 5.077484 4.135617 6.203179 3.455235 2.178300 4.617725 6.536632 5.849743 3.855089 1.094268 2.183207 7.464385 6.893104 7.250851 7.670542 8.838705 9.393045 9.635041 8.997453 11.365207 11.114018 11.451226 7.017593 4.328344 7.542116 6.463696 4.950416 0.000000 5.015950 7.562406 10.295648 5.284817 2.098225 7.949358 8.768740 9.286434 9.989208 6.277233 11.625061 6.408742 5.894455 7.388522 3.903838 3.434550 6.498733 7.879572 7.487179 3.305967 2.187814 1.095139 8.221818 7.210204 8.711675 9.065040 9.208514 9.758249 10.887354 9.957724 11.975441 11.743694 12.381183 7.960371 6.433161 8.765002 8.134875 4.186466 2.532091 0.000000 C17H18N4S 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 0 292.2736999999998 AuxInfo=1/0/N:11,18,19,14,17,21,22,8,9,6,7,20,12,15,13,16,10,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:40SNNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s12;s12;s4;s1s15;s13;s14;s17s18;s5s15;s16;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4121677 0.1793603 0.1410921 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= 14878 NPrTT= 75206 LenC2= 13009 LenP2D= 41004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.25D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1274.10136836173 -1274.13356039771 -0.032192035973 -1274.28866290294 -0.155102505232 -1273.69073317093 0.597929732013 -1274.32171979111 -0.630986620180 -1274.38240188912 -0.060682098017 -1274.38560410914 -0.003202220013 -1274.38580693899 -0.000202829849 -1274.38586103663 -0.000054097639 -1274.38586872572 -0.000007689091 -1274.38597117894 -0.000102453223 -1274.38597144206 -0.000000263119 -1274.38597155515 -0.000000113092 -1274.38597201419 -0.000000459036 -1274.38597205666 -0.000000042469 -1274.38597206028 -0.000000003629 -1274.38597206068 -0.000000000396 -1274.38597206068 -0.000000000003 -1274.38597206069 -0.000000000010 -1274.38597206 19 1.268955099467e+03 -6.745936259969e+03 2.320943242994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134274. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 7.26D+02 1.27D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.02D+02 2.46D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.31D-01 6.47D-02. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.44D-04 1.65D-03. 84 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D-07 3.28D-05. 11 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.18D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.60D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.072 -20.617 242.960 7.900 5.188 157.443 566.893 -50.349 465.504 27.381 28.609 319.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3288.600S 2017-07-15T19:50:37.000+02:00 -88.09753 -14.03584 -14.00012 -13.98982 -13.98820 -9.99231 -9.95401 -9.94909 -9.94331 -9.94100 -9.94060 -9.93311 -9.92851 -9.92814 -9.92808 -9.92723 -9.92615 -9.92594 -9.92431 -9.92340 -9.91940 -9.91303 -7.69872 -5.72193 -5.71750 -5.70737 -0.90374 -0.86262 -0.85085 -0.82439 -0.80173 -0.74988 -0.71985 -0.71001 -0.70311 -0.68672 -0.66587 -0.64855 -0.61429 -0.59910 -0.57730 -0.56720 -0.56005 -0.54214 -0.53412 -0.49938 -0.48530 -0.46953 -0.44846 -0.44117 -0.43324 -0.42814 -0.42524 -0.42282 -0.41310 -0.41249 -0.40278 -0.39539 -0.38824 -0.37961 -0.37112 -0.36608 -0.34882 -0.34717 -0.34116 -0.33446 -0.33326 -0.32906 -0.32250 -0.31500 -0.31234 -0.30977 -0.30434 -0.26616 -0.25144 -0.24598 -0.24296 -0.21168 -0.20687 -0.18841 -0.17975 -0.17379 -0.07898 -0.06100 -0.05300 -0.04314 -0.00849 0.00982 0.02735 0.06391 0.07022 0.08110 0.08460 0.09069 0.09970 0.10969 0.11445 0.11553 0.12259 0.12554 0.12865 0.13221 0.13587 0.13887 0.14187 0.14989 0.16163 0.16433 0.16618 0.16821 0.17628 0.17739 0.18058 0.18615 0.18947 0.20185 0.20588 0.21229 0.21431 0.21783 0.21958 0.22646 0.23805 0.23920 0.25216 0.25627 0.26718 0.26878 0.27382 0.28008 0.28557 0.29149 0.29561 0.30906 0.31687 0.31895 0.32296 0.32858 0.33298 0.33729 0.34387 0.34726 0.35124 0.35207 0.35703 0.36310 0.37212 0.37580 0.37638 0.38171 0.38209 0.39036 0.40180 0.40570 0.41052 0.41605 0.42247 0.42438 0.43170 0.43706 0.45317 0.45678 0.46442 0.47508 0.48245 0.49225 0.50002 0.50560 0.51221 0.53005 0.53761 0.55097 0.55995 0.56599 0.57273 0.59672 0.59851 0.60110 0.60946 0.62158 0.63067 0.64621 0.65909 0.66181 0.66881 0.68926 0.70778 0.73497 0.73989 0.76134 0.76539 0.79486 0.79883 0.80809 0.82371 0.84548 0.85819 0.86802 0.87731 0.89010 0.90502 0.91443 0.92604 0.93523 0.93678 0.96680 0.98176 0.99194 0.99741 1.00377 1.02046 1.02836 1.03411 1.05540 1.08342 1.10455 1.11921 1.12640 1.13294 1.14258 1.14746 1.15238 1.18509 1.18658 1.20320 1.21539 1.23596 1.24607 1.25935 1.27092 1.31139 1.33461 1.45901 1.47114 1.48960 1.50467 1.51057 1.55242 5.14492 5.17872 5.23024 7.52735 22.28678 22.35072 22.48919 22.51164 22.53685 22.56136 22.56316 22.57287 22.59250 22.60480 22.61817 22.64874 22.65777 22.66431 22.68166 22.72525 22.77540 31.51025 31.52127 31.52266 31.59675 191.79430 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 S N 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 0.262066 -0.150490 -0.062206 -0.115646 0.000734 -0.378074 -0.381375 -0.374397 -0.366728 0.093724 -0.614027 0.322870 -0.374846 -0.354360 0.244408 -0.224085 -0.229208 -0.237593 -0.227635 -0.437660 -0.204326 -0.339543 0.224438 0.264255 0.240088 0.239424 0.188268 0.219060 0.217391 0.180631 0.227212 0.189462 0.224530 0.261318 0.258382 0.235808 0.236884 0.256096 0.246242 0.238909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N N N C C C C C C C C C C C C C C C C C 0.262066 -0.150490 -0.062206 -0.115646 0.000734 0.110619 0.098137 0.032931 0.031293 0.093724 0.027178 0.322870 -0.374846 -0.093042 0.244408 -0.224085 0.029173 -0.001786 0.009249 -0.181564 0.041917 -0.100634 0.00000 -1.77969213e+00 1.70342924e+00 -1.58683484e-01 3.15071767e+02 -2.06174265e+01 2.42960372e+02 7.90007486e+00 5.18839983e+00 1.57442866e+02 -6.7370 -0.0008 -0.0005 0.0006 6.6964 7.7008 36.1062 46.7370 56.9267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8977 46.7217 56.8521 73.3171 83.4349 131.9285 143.7981 165.8910 183.1180 212.3163 233.4664 247.5704 267.7654 292.7985 297.3265 320.3935 326.3511 340.8060 361.9719 396.7380 417.4649 420.1105 452.7945 459.9956 473.7313 493.1158 525.2546 560.7446 583.5740 607.8953 647.6113 659.1739 664.3020 675.2654 721.5974 743.9434 744.8409 750.5418 772.6432 821.5379 824.2942 839.3985 882.9430 894.3053 903.5831 939.0105 942.9818 962.8524 994.8026 1003.4145 1017.5719 1020.0654 1029.1792 1046.5234 1048.8810 1054.9828 1068.7932 1077.5262 1118.9715 1125.7073 1142.0786 1149.3332 1161.1421 1173.7734 1174.8099 1194.2199 1213.1205 1241.1552 1252.9988 1263.9337 1277.7547 1288.9132 1292.3799 1303.9471 1331.0507 1352.2601 1358.8999 1366.9141 1372.3750 1377.9379 1416.7838 1421.9364 1432.4899 1442.3029 1454.8013 1459.5593 1461.2547 1465.6538 1470.8677 1474.0385 1482.0918 1497.9757 1544.9147 1563.9342 1589.9590 1594.3513 2828.6284 2847.0516 2865.8926 2962.3996 2975.7171 3021.5640 3031.2083 3036.5327 3079.7640 3097.3045 3102.3558 3129.3842 3136.1214 3138.8198 3140.6812 3154.5264 3163.1406 3169.3745 4.1105 4.6177 4.4771 4.5093 4.4553 4.3246 4.1016 3.3082 5.4284 1.9829 1.4710 4.0473 8.1648 4.7669 2.7820 2.3851 4.0917 4.4958 4.0608 2.1896 4.3192 5.7721 3.8997 4.2177 2.8094 4.3924 5.2586 5.2224 4.9627 3.1309 5.1102 5.7222 6.8749 5.9040 5.4172 3.3166 3.6433 3.7234 1.4256 2.6898 1.7190 1.5854 1.7726 2.3292 1.5414 2.1980 1.4237 1.3850 1.3425 2.4897 3.1256 3.7795 2.6882 2.3087 1.7576 4.5927 1.6556 1.7977 1.6447 1.6215 2.2514 2.6003 2.9980 1.0908 1.8209 1.0718 2.2423 2.0282 1.5606 1.5705 1.8896 2.2879 1.4567 5.0308 1.2745 1.4092 1.4850 5.4879 1.5143 1.9110 2.1094 2.5423 1.1722 2.5572 1.0803 1.3419 1.0796 1.3401 1.4459 1.1415 1.0539 5.3828 7.6107 6.6930 9.3319 6.5953 1.0707 1.0677 1.0589 1.0699 1.0683 1.0731 1.0877 1.0897 1.1010 1.0932 1.0919 1.0861 1.0881 1.0910 1.0895 1.0945 1.0979 1.1005 0.0031 0.0059 0.0085 0.0143 0.0183 0.0443 0.0500 0.0536 0.1072 0.0527 0.0472 0.1462 0.3449 0.2408 0.1449 0.1443 0.2568 0.3077 0.3135 0.2031 0.4435 0.6002 0.4711 0.5258 0.3715 0.6293 0.8548 0.9675 0.9958 0.6817 1.2627 1.4649 1.7875 1.5861 1.6619 1.0815 1.1909 1.2358 0.5014 1.0696 0.6882 0.6581 0.8142 1.0976 0.7415 1.1419 0.7459 0.7565 0.7828 1.4769 1.9068 2.3171 1.6776 1.4897 1.1393 3.0117 1.1143 1.2298 1.2133 1.2106 1.7302 2.0238 2.3815 0.8854 1.4807 0.9006 1.9442 1.8408 1.4436 1.4782 1.8177 2.2394 1.4335 5.0397 1.3304 1.5182 1.6157 6.0414 1.6804 2.1379 2.4946 3.0285 1.4172 3.1342 1.3471 1.6843 1.3582 1.6961 1.8431 1.4614 1.3639 7.1165 10.7024 9.6451 13.8992 9.8777 5.0473 5.0993 5.1242 5.5318 5.5733 5.7721 5.8881 5.9198 6.1530 6.1788 6.1917 6.2670 6.3053 6.3328 6.3320 6.4167 6.4723 6.5131 0.0567 0.2332 0.1352 1.1130 1.7458 1.3045 0.0664 8.8940 1.2494 1.6512 0.8479 1.2465 3.1102 2.6142 6.0433 8.4402 1.6992 3.0352 0.9024 2.8253 4.1718 1.1005 6.7862 1.8925 0.3000 4.4932 1.4179 7.6428 7.0022 3.7549 9.3072 14.1174 10.3853 3.1609 4.2932 6.3257 4.2488 9.4458 57.1858 29.5737 24.6870 0.3639 2.3931 5.7931 3.9609 5.6158 0.2440 2.6330 2.5270 102.6309 14.3643 9.9053 7.9193 6.6985 4.3926 5.8942 10.8274 2.9734 59.5218 5.9921 32.7037 36.6169 13.5865 0.3242 3.3759 1.4652 2.8820 68.2897 37.9999 44.4056 30.8952 79.5917 21.4416 11.1187 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