Gaussian 09 GINC-KIMIK2062 CBGUSER 000107814 EM64L-G09RevD.01 1-Aug-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 264.26029999999986 1 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29876.inp" -scrdir="/scratch/" chk=000107814.chk nprocshared=4 mem=3GB #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 000107814 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 32 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 31.9720718 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 0 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 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 17 18 10 19 20 6 8 13 7 8 14 11 12 21 11 15 12 16 22 23 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.7381 1.7787 1.2843 1.4855 1.4855 1.4102 1.4494 1.4495 1.4655 1.3465 1.4619 1.3994 1.4659 1.4055 1.3471 1.4048 1.0891 1.4864 1.4799 1.3946 1.3894 1.0849 1.0883 1.3382 1.0866 1.3946 1.0883 1.0828 1.0862 1.0935 1.0939 1.0938 1.0939 1.0934 1.0938 1.0958 1.0959 1.095 1.0959 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 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 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 21 21 11 15 15 12 16 16 9 22 22 10 23 23 15 24 24 16 25 25 13 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 103.3057 121.5144 121.5035 116.9821 120.4282 120.4246 119.1441 123.2408 119.4463 117.3129 122.1456 119.2924 118.562 122.9087 117.4741 119.6173 123.2987 117.3304 119.3709 125.1005 119.6839 115.2156 120.6833 120.5806 118.736 120.0699 120.1004 119.8296 120.9651 119.4807 119.5542 120.8399 118.888 120.2668 121.9787 119.0132 119.0081 120.8711 120.6593 118.4694 119.2566 122.0897 118.6538 119.7962 122.0026 118.1974 109.9116 109.0294 109.0343 108.3507 108.3478 112.1486 108.9978 109.9449 109.0008 108.4218 112.043 108.4171 111.1567 111.4734 110.7633 106.6793 107.4665 109.131 111.09 111.5296 110.7675 106.6267 107.4713 109.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 24 24 5 5 25 25 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 4 11 5 12 11 15 11 15 28 29 30 28 29 30 31 32 33 31 32 33 12 16 12 16 34 35 36 34 35 36 37 38 39 37 38 39 1 11 1 11 5 21 5 21 15 24 15 24 1 12 1 12 4 21 4 21 16 25 16 25 9 22 9 22 10 23 10 23 6 22 6 22 13 26 13 26 7 23 7 23 14 27 14 27 9 26 9 26 10 27 10 27 -0.0029 179.9945 0.0117 -179.9836 -0.0084 -179.9998 179.9866 -0.0048 -179.9923 61.3785 -61.3637 0.0124 -118.6168 118.641 -61.2771 -179.9935 61.2941 118.7182 0.0018 -118.7106 -149.9361 29.9939 29.4222 -150.6477 161.2506 42.3723 -79.3483 -18.1159 -136.9942 101.2852 160.5921 41.7872 -80.0415 -20.0414 -138.8463 99.325 -0.009 179.9937 -179.9992 0.0035 0.0138 -179.9867 -179.9957 0.0037 -0.0039 -179.9945 -179.9947 0.0147 -0.0096 179.9856 -179.9979 -0.0027 -0.0041 179.9964 179.9842 -0.0153 -0.0019 179.8382 -179.9906 -0.1505 179.9942 -0.0005 -0.0083 179.997 -179.9964 -0.8319 0.0081 179.1726 -179.9783 0.0164 0.0133 -179.9921 179.9782 -0.0144 -0.0133 179.9941 179.9214 0.7685 -0.0088 -179.1618 -179.9262 0.8088 0.004 -179.2609 0.0089 -179.9983 179.9995 -0.0076 0.0013 179.2941 -179.8423 -0.5495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 13203 NPrTT= 66179 LenC2= 10960 LenP2D= 34454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.15D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00138 0.00561 0.00564 0.01073 0.01162 0.01244 0.01262 0.01486 0.01612 0.01701 0.01785 0.01812 0.01852 0.01882 0.01907 0.01965 0.02017 0.02051 0.02083 0.02093 0.02134 0.02157 0.02170 0.02224 0.02321 0.02368 0.03220 0.07006 0.07035 0.07160 0.07322 0.07346 0.07357 0.07431 0.07544 0.14473 0.15366 0.15991 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16018 0.16051 0.16072 0.16119 0.16196 0.16271 0.16918 0.21849 0.22392 0.22780 0.23012 0.23576 0.24046 0.24825 0.24933 0.25002 0.25018 0.25201 0.25311 0.26209 0.27302 0.28808 0.32269 0.33225 0.33498 0.33626 0.33949 0.33974 0.34111 0.34152 0.34216 0.34238 0.34364 0.34371 0.34379 0.34388 0.34420 0.34463 0.34705 0.34805 0.34970 0.35010 0.35127 0.35307 0.35369 0.35468 0.35716 0.36073 0.36226 0.37275 0.39203 0.40275 0.41794 0.42239 0.44388 0.44977 0.46736 0.48792 0.52648 0.53855 0.54333 0.59501 0.69970 RFO step: Lambda=-5.86728826D-08. 1 2 3 0.00107022 0.00000138 0.00000000 0.00000124 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.42933 3.42954 2.60147 2.79338 2.79678 2.60135 2.79697 2.79329 2.72835 2.67564 2.72402 2.72833 2.67563 2.72402 2.64167 2.64165 2.07502 2.71338 2.73668 2.71334 2.73663 2.06476 2.06481 2.61654 2.07091 2.61657 2.07094 2.06313 2.06314 2.07685 2.09045 2.09052 2.08945 2.07701 2.08943 2.07700 2.08945 2.08943 2.07686 2.09059 2.09037 1.81290 2.10204 2.10677 2.07437 2.10703 2.10238 2.07378 2.15090 2.03247 2.09982 2.15093 2.03229 2.09997 2.12130 2.03323 2.12866 2.12124 2.03318 2.12876 2.20910 2.03702 2.03706 2.11399 2.11009 2.05910 2.11407 2.11020 2.05891 2.10542 2.08231 2.09546 2.10551 2.08218 2.09550 2.13570 2.06173 2.08575 2.13575 2.06169 2.08574 2.10502 2.09746 2.08070 2.10515 2.09737 2.08067 1.90960 1.94203 1.94256 1.88438 1.88473 1.89874 1.94366 1.90575 1.94357 1.88445 1.90013 1.88442 1.90571 1.94364 1.94352 1.88452 1.88457 1.90003 1.90967 1.94287 1.94192 1.88467 1.88425 1.89865 0.00065 -3.14098 -0.00090 3.14089 0.00214 -3.13883 -3.13971 0.00250 3.13623 1.05547 -1.06541 -0.00510 -2.08586 2.07643 -1.06390 3.13991 1.06061 2.07744 -0.00194 -2.08124 3.13808 -0.00430 -0.00194 3.13886 -3.13984 1.06391 -1.06042 0.00021 -2.07923 2.07963 -3.13293 1.06856 -1.05235 0.01020 -2.07149 2.09078 -0.00015 3.14148 3.14127 -0.00028 -0.00029 3.14102 3.14148 -0.00039 0.00022 -3.14125 -3.14154 0.00017 0.00067 -3.14113 -3.14078 0.00061 0.00001 -3.14130 3.14145 0.00014 -0.00037 3.14114 3.14136 -0.00031 3.14156 0.00004 -0.00007 -3.14159 3.14135 -0.00002 -0.00004 -3.14141 -3.14051 0.00101 0.00048 -3.14119 3.14045 -0.00069 -0.00055 3.14150 3.14008 -0.00174 -0.00075 3.14062 -3.13985 0.00116 0.00098 -3.14120 0.00020 3.14134 -3.14152 -0.00038 -0.00042 -3.14144 3.14125 0.00023 0.00003 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00007 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00000 0.00001 0.00000 0.00012 0.00004 0.00015 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00007 0.00000 0.00000 0.00003 -0.00002 -0.00021 -0.00022 0.00043 0.00001 -0.00007 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00005 -0.00008 0.00001 -0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00001 0.00001 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-0.00005 0.00001 0.00002 0.00005 0.00005 -0.00006 0.00000 0.00002 -0.00012 0.00009 -0.00005 0.00005 0.00007 0.00004 -0.00002 0.00000 -0.00003 0.00007 0.00006 0.00004 0.00014 0.00013 0.00011 0.00004 0.00040 -0.00012 0.00024 -0.00016 -0.00014 -0.00016 -0.00001 0.00002 0.00000 -0.00037 -0.00033 -0.00036 -0.00053 -0.00048 -0.00051 -0.00001 -0.00002 -0.00006 -0.00007 -0.00002 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00000 0.00000 0.00004 -0.00002 0.00008 0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00006 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00005 -0.00011 -0.00008 0.00003 0.00006 0.00009 0.00008 -0.00004 -0.00006 0.00026 0.00023 -0.00009 -0.00012 -0.00022 -0.00013 0.00013 0.00022 0.00000 0.00002 0.00001 0.00002 -0.00009 -0.00018 -0.00004 -0.00013 0.00011 -0.00004 0.00003 0.00003 -0.00001 0.00015 -0.00006 0.00008 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00004 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00005 0.00000 -0.00003 0.00008 0.00000 0.00009 -0.00005 -0.00005 -0.00019 -0.00027 0.00046 0.00001 -0.00008 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00013 -0.00005 -0.00008 -0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00004 -0.00003 -0.00008 0.00006 0.00000 0.00000 0.00005 -0.00009 -0.00024 0.00009 0.00003 0.00016 0.00006 0.00013 0.00011 -0.00008 -0.00012 -0.00002 -0.00016 0.00001 -0.00014 0.00017 0.00016 0.00017 0.00015 0.00013 0.00015 0.00019 0.00016 0.00012 0.00021 0.00019 0.00014 0.00148 0.00183 0.00046 0.00080 -0.00170 -0.00163 -0.00169 -0.00070 -0.00063 -0.00068 -0.00333 -0.00316 -0.00313 -0.00433 -0.00416 -0.00413 -0.00009 -0.00007 -0.00007 -0.00005 -0.00004 0.00000 -0.00006 -0.00002 0.00004 0.00004 0.00006 0.00006 -0.00002 0.00002 -0.00008 -0.00004 0.00010 0.00007 0.00016 0.00013 0.00002 -0.00011 -0.00004 -0.00016 0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00021 -0.00002 -0.00025 -0.00013 -0.00009 0.00001 0.00005 0.00012 0.00009 -0.00002 -0.00005 0.00043 0.00066 0.00009 0.00033 -0.00045 -0.00023 -0.00011 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00006 -0.00016 0.00018 -0.00003 3.42944 3.42950 2.60149 2.79341 2.79677 2.60150 2.79690 2.79337 2.72838 2.67565 2.72402 2.72836 2.67563 2.72403 2.64170 2.64169 2.07504 2.71338 2.73668 2.71336 2.73666 2.06478 2.06480 2.61656 2.07094 2.61659 2.07095 2.06316 2.06314 2.07685 2.09046 2.09054 2.08947 2.07701 2.08945 2.07703 2.08946 2.08947 2.07685 2.09056 2.09046 1.81290 2.10213 2.10672 2.07433 2.10684 2.10210 2.07424 2.15091 2.03239 2.09989 2.15090 2.03231 2.09997 2.12127 2.03325 2.12867 2.12127 2.03316 2.12875 2.20912 2.03703 2.03703 2.11412 2.11004 2.05902 2.11406 2.11020 2.05893 2.10548 2.08226 2.09545 2.10549 2.08217 2.09553 2.13575 2.06167 2.08576 2.13574 2.06169 2.08576 2.10506 2.09741 2.08072 2.10515 2.09740 2.08064 1.90955 1.94205 1.94257 1.88441 1.88475 1.89871 1.94365 1.90573 1.94358 1.88448 1.90007 1.88447 1.90568 1.94356 1.94359 1.88452 1.88456 1.90007 1.90958 1.94262 1.94201 1.88471 1.88441 1.89871 0.00079 -3.14087 -0.00098 3.14077 0.00212 -3.13899 -3.13971 0.00236 3.13641 1.05563 -1.06524 -0.00495 -2.08573 2.07658 -1.06371 3.14007 1.06073 2.07765 -0.00175 -2.08110 3.13956 -0.00247 -0.00148 3.13966 -3.14154 1.06228 -1.06210 -0.00049 -2.07985 2.07895 -3.13625 1.06541 -1.05548 0.00587 -2.07565 2.08665 -0.00025 3.14141 3.14120 -0.00033 -0.00033 3.14102 3.14142 -0.00042 0.00026 -3.14121 -3.14148 0.00024 0.00065 -3.14111 -3.14086 0.00057 0.00011 -3.14124 -3.14157 0.00027 -0.00035 3.14104 3.14132 -0.00047 -3.14158 0.00005 -0.00005 3.14158 3.14137 -0.00023 -0.00006 3.14153 -3.14064 0.00092 0.00049 -3.14113 3.14056 -0.00060 -0.00057 3.14145 3.14051 -0.00108 -0.00066 3.14094 -3.14030 0.00093 0.00087 -3.14109 0.00019 3.14136 -3.14153 -0.00036 -0.00036 3.14159 3.14144 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000013 0.009091 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.327503e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 17 18 10 19 20 6 8 13 7 8 14 11 12 21 11 15 12 16 22 23 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.8147 1.8148 1.3766 1.4782 1.48 1.3766 1.4801 1.4781 1.4438 1.4159 1.4415 1.4438 1.4159 1.4415 1.3979 1.3979 1.0981 1.4359 1.4482 1.4358 1.4482 1.0926 1.0926 1.3846 1.0959 1.3846 1.0959 1.0918 1.0918 1.099 1.1062 1.1063 1.1057 1.0991 1.1057 1.0991 1.1057 1.1057 1.099 1.1063 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 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 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 21 21 11 15 15 12 16 16 9 22 22 10 23 23 15 24 24 16 25 25 13 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 103.8714 120.438 120.7091 118.8529 120.7238 120.4574 118.8188 123.2375 116.4518 120.3107 123.2392 116.4416 120.3192 121.5416 116.4953 121.9631 121.538 116.4929 121.9691 126.5723 116.7127 116.715 121.1227 120.8994 117.9779 121.1271 120.9058 117.9671 120.6315 119.3074 120.061 120.6367 119.2999 120.0634 122.3668 118.1283 119.5049 122.3695 118.1263 119.5042 120.6089 120.1755 119.2155 120.616 120.1704 119.2136 109.4121 111.2701 111.3007 107.9668 107.9872 108.7898 111.3634 109.1914 111.3585 107.9708 108.8691 107.9695 109.1891 111.3621 111.3557 107.9752 107.9778 108.8634 109.4158 111.3181 111.2638 107.9839 107.9597 108.7849 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 24 24 5 5 25 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 6 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 4 11 5 12 11 15 11 15 28 29 30 28 29 30 31 32 33 31 32 33 12 16 12 16 34 35 36 34 35 36 37 38 39 37 38 39 1 11 1 11 5 21 5 21 15 24 15 24 1 12 1 12 4 21 4 21 16 25 16 25 9 22 9 22 10 23 10 23 6 22 6 22 13 26 13 26 7 23 7 23 14 27 14 27 9 26 9 26 10 27 10 0.0374 -179.9648 -0.0513 179.96 0.1226 -179.8419 -179.8923 0.1432 179.693 60.4742 -61.0438 -0.2924 -119.5112 118.9708 -60.9568 179.9034 60.7683 119.0285 -0.1112 -119.2463 179.7987 -0.2465 -0.1114 179.8434 -179.8995 60.9575 -60.7574 0.0121 -119.1309 119.1542 -179.5036 61.2242 -60.2951 0.5846 -118.6876 119.7931 -0.0089 179.9935 179.9815 -0.0162 -0.0165 179.9674 179.9935 -0.0226 0.0123 -179.9806 -179.997 0.01 0.0385 -179.9734 -179.9533 0.0347 0.0004 -179.9835 -180.008 0.0081 -0.0213 179.9743 179.9866 -0.0178 -180.0016 0.0026 -0.0038 180.0003 179.9861 -0.0009 -0.0025 180.0105 -179.938 0.0577 0.0275 -179.9767 179.9343 -0.0396 -0.0313 179.9948 179.9133 -0.0998 -0.0428 179.9441 -179.9002 0.0665 0.056 -179.9773 0.0114 179.9856 -179.9957 -0.0215 -0.024 180.009 179.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.26029999999986 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0.51320 0.23216 0.51563 0.24365 3.6682 0.8222 0.0627 3.7597 7.5709 -97.9048 -127.7392 2.3297 -0.2993 -0.0516 80.2620 -25.2138 -55.0482 2.3297 -0.2993 -0.0516 113.5740 -53.0178 -1.1673 14.4264 68.0948 10.5483 -0.8064 -9.3106 -4.0452 7.7651 -5598.5807 -1255.5547 -194.7372 56.0492 -44.7405 26.7717 9.0756 0.4016 -3.0122 -1555.5907 -1761.4130 -280.1184 -17.3399 17.8726 -2.6338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183648 0.000000 5.183675 10.261425 0.000000 2.849372 4.270448 6.647887 0.000000 2.849412 6.647792 4.270601 2.529511 0.000000 1.814722 3.721348 6.570502 1.443782 3.051686 0.000000 1.814833 6.570527 3.721343 3.051712 1.443768 2.857619 0.000000 3.189805 5.685932 5.686081 1.415886 1.415880 2.515982 2.515986 0.000000 4.100700 1.376636 9.031953 2.893823 5.293019 2.461962 5.315164 4.309390 0.000000 4.100786 9.032018 1.376578 5.293182 2.894035 5.315215 2.461997 4.309598 7.765170 0.000000 2.740594 2.449526 7.824976 2.485058 4.448613 1.397913 4.163523 3.791934 1.435859 6.622436 0.000000 2.740650 7.824978 2.449509 4.448632 2.485109 4.163475 1.397902 3.791970 6.622364 1.435838 5.382306 0.000000 4.154768 3.716352 8.036616 1.441488 3.820215 2.452857 4.489564 2.478457 2.460973 6.669391 2.827837 5.884634 0.000000 4.154747 8.036557 3.716399 3.820294 1.441490 4.489553 2.452712 2.478558 6.669268 2.461049 5.884631 2.827722 4.948170 0.000000 4.642118 2.457635 9.090687 2.476289 5.001423 2.828530 5.415912 3.757027 1.448190 7.750101 2.471833 6.803519 1.384613 6.233337 0.000000 4.642060 9.090612 2.457638 5.001483 2.476336 5.415854 2.828364 3.757130 7.749963 1.448163 6.803476 2.471653 6.233337 1.384629 7.464843 0.000000 5.322697 1.478193 10.506333 5.182071 7.316126 4.265900 6.951947 6.570977 2.478306 9.381876 2.868013 8.060872 4.939154 8.750382 3.816818 9.658039 0.000000 6.544787 1.479992 11.513763 5.181329 7.680150 4.944923 7.794846 6.554960 2.483230 10.238514 3.810707 9.105276 4.260886 9.001318 2.876286 10.154647 2.546930 0.000000 6.545046 11.514052 1.480090 7.680608 5.181830 7.795129 4.945176 6.555493 10.238753 2.483447 9.105560 3.810886 9.001742 4.261348 10.155061 2.876732 11.851635 12.705794 0.000000 5.323173 10.506780 1.478145 7.316569 5.182527 6.952320 4.266316 6.571427 9.382247 2.478453 8.061293 2.868440 8.750805 4.939378 9.658516 3.816909 10.544612 11.851823 2.546524 0.000000 4.287859 6.238361 6.238598 2.146672 2.146692 3.476175 3.476189 1.098054 4.887026 4.887307 4.631529 4.631601 2.650124 2.650332 4.032890 4.033111 7.279865 6.908053 6.908717 7.280345 0.000000 2.823319 2.704764 8.003604 3.466448 5.099391 2.154828 4.521652 4.668369 2.197102 6.911317 1.092622 5.563839 3.920424 6.536894 3.469593 7.301722 2.512402 4.180582 9.366876 8.038961 5.591065 0.000000 2.823191 8.003451 2.704846 5.099271 3.466449 4.521427 2.154759 4.668316 6.911097 2.197131 5.563655 1.092649 6.536782 3.920335 7.301638 3.469491 8.038358 9.366483 4.180778 2.513008 5.591065 5.529493 0.000000 5.029368 4.602130 8.369941 2.183650 4.100732 3.445288 5.047812 2.684941 3.453322 6.993735 3.923692 6.405542 1.095879 4.976879 2.147722 6.337842 5.916350 4.891462 9.189729 9.232134 2.385637 5.016257 7.176267 0.000000 5.029391 8.369935 4.602159 4.100880 2.183643 5.047879 3.445181 2.685082 6.993669 3.453379 6.405610 3.923594 4.976928 1.095895 6.337883 2.147741 9.231799 9.189333 4.891910 5.916524 2.385907 7.176428 5.016185 4.763094 0.000000 5.733862 2.714317 10.102787 3.455776 5.940186 3.920239 6.460622 4.619184 2.208768 8.748769 3.467605 7.854608 2.141208 7.088669 1.091761 8.371481 4.188132 2.523994 11.119015 10.717125 4.698106 4.384722 8.381762 2.457216 7.070690 0.000000 5.733809 10.102715 2.714294 5.940254 3.455803 6.460575 3.920078 4.619282 8.748634 2.208692 7.854573 3.467433 7.088668 2.141206 8.371477 1.091766 10.716660 11.118590 2.524435 4.188088 4.698331 8.381851 4.384644 7.070645 2.457198 9.228554 0.000000 6.416693 2.114897 11.600117 6.192641 8.391496 5.346430 8.050624 7.596550 3.376352 10.480636 3.949829 9.156206 5.807339 9.821185 4.572518 10.749102 1.099022 2.570813 12.949524 11.614338 8.252692 3.599175 9.113391 6.716262 10.270969 4.726450 11.803986 0.000000 5.029153 2.143632 10.158741 5.222236 7.181895 4.182195 6.704567 6.556001 2.811742 9.084326 2.857001 7.738420 5.161642 8.613510 4.180461 9.445077 1.106216 3.284301 11.527663 10.126868 7.333444 2.312252 7.647245 6.175572 9.160257 4.673971 10.513241 1.783705 0.000000 5.036850 2.144043 10.168190 5.229895 7.190629 4.189813 6.713240 6.564244 2.816003 9.093465 2.863388 7.747202 5.167975 8.622401 4.185023 9.454176 1.106257 3.281309 11.536635 10.136655 7.341376 2.317665 7.655571 6.181726 9.168945 4.677070 10.522428 1.783969 1.798848 0.000000 6.835303 2.145964 11.662556 5.227344 7.727811 5.172732 7.959424 6.538874 2.822092 10.363788 4.179677 9.294971 4.183817 8.992960 2.869975 10.189943 3.281781 1.105690 12.804084 12.075168 6.789781 4.671007 9.624399 4.677917 9.103994 2.327683 11.117722 3.333618 3.751674 4.158534 0.000000 7.294936 2.113732 12.368674 6.190973 8.656697 5.811210 8.667717 7.583990 3.377738 11.126406 4.563246 9.935927 5.340823 10.007009 3.957651 11.122182 2.567479 1.099105 13.605360 12.617901 7.981552 4.714280 10.112032 5.990491 10.238336 3.611449 12.108221 2.117296 3.337019 3.330760 1.783391 0.000000 6.833139 2.145894 11.661378 5.226091 7.726438 5.170928 7.957752 6.537726 2.820769 10.362346 4.177750 9.293319 4.183093 8.991676 2.869325 10.188563 3.283069 1.105680 12.802416 12.074474 6.788874 4.668810 9.622562 4.677607 9.102859 2.328224 11.116427 3.338602 4.160729 3.749458 1.798843 1.783368 0.000000 7.294990 12.368766 2.113784 8.657007 6.191363 8.667808 5.811315 7.584412 11.126462 3.377839 9.936002 4.563278 10.007303 5.341225 11.122447 3.958041 12.617477 13.605190 1.099100 2.566779 7.982141 10.112198 4.714302 10.238633 5.990930 12.108505 3.611931 13.710187 12.256276 12.265271 13.730819 14.473356 13.729198 0.000000 6.836273 11.663449 2.146034 7.728353 5.227750 7.960175 5.173332 6.539239 10.364472 2.822361 9.295872 4.180346 8.993310 4.183781 10.190463 2.869834 12.075868 12.804386 1.105691 3.282060 6.789987 9.625606 4.672065 9.104054 4.677566 11.118139 2.326891 13.171698 11.711829 11.857856 12.807219 13.731446 12.931076 1.783437 0.000000 6.832811 11.661225 2.145944 7.726962 5.226770 7.957724 5.170908 6.538553 10.362295 2.820938 9.293149 4.177478 8.992315 4.184140 10.189015 2.870412 12.073584 12.802249 1.105678 3.282126 6.790128 9.622295 4.668191 9.103731 4.678941 11.117005 2.329942 13.170160 11.846520 11.717954 12.930980 13.729027 12.803387 1.783456 1.798778 0.000000 6.417177 11.600569 2.114903 8.391879 6.193009 8.050974 5.346793 7.596913 10.480993 3.376435 9.156627 3.950213 9.821537 5.807453 10.749529 4.572518 11.614375 12.949704 2.570185 1.099026 8.253069 9.114026 3.599805 10.271210 6.716297 11.804395 4.726292 12.678079 11.180669 11.191944 13.170699 13.710622 13.171302 2.116310 3.332585 3.338474 0.000000 5.040626 10.171942 2.144243 7.194203 5.232967 6.716883 4.193241 6.567507 9.097181 2.817709 7.750933 2.866664 8.626024 5.170063 9.457985 4.186319 10.139858 11.540335 3.279426 1.106293 7.344455 7.659464 2.321417 9.172364 6.183575 10.526248 4.677480 11.194786 9.789033 9.631498 11.860765 12.269144 11.722420 3.327851 4.157847 3.746404 1.783963 0.000000 5.026741 10.156325 2.143482 7.179694 5.220562 6.702121 4.180082 6.554134 9.081820 2.810671 7.735954 2.854989 8.611253 5.160463 9.442731 4.179731 10.124045 11.524837 3.285615 1.106178 7.331819 7.644933 2.310000 9.158048 6.174560 10.510871 4.673839 11.178100 9.606915 9.782858 11.708074 12.253738 11.844308 3.338575 3.754349 4.161001 1.783596 1.798792 0.000000 1.0099522 0.1263896 0.1126586 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= 229 229 229 229 229 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 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= 13203 NPrTT= 66179 LenC2= 10877 LenP2D= 34107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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. 1 Closed 1 0 1 -1165.07080522132 -1165.11465400032 -0.043848779005 -1165.26493192388 -0.150277923557 -1163.92698559808 1.337946325801 -1165.29818209881 -1.371196500732 -1165.09431725589 0.203864842925 -1165.40912294865 -0.314805692766 -1165.41206357775 -0.002940629098 -1165.41353264430 -0.001469066551 -1165.41367137554 -0.000138731240 -1165.41370397504 -0.000032599498 -1165.41371119568 -0.000007220639 -1165.41392199480 -0.000210799118 -1165.41392584568 -0.000003850885 -1165.41392521351 0.000000632171 -1165.41392591292 -0.000000699404 -1165.41392593871 -0.000000025793 -1165.41392593934 -0.000000000631 -1165.41392593961 -0.000000000273 -1165.41392593972 -0.000000000109 -1165.41392594 20 1.161553108060e+03 -5.852550947752e+03 1.953914651381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44317108e+00 3.23497818e-01 2.46720537e-02 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 16 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 -0.015385642 0.023513473 0.001041154 0.085246747 0.041868039 0.001908699 0.021548860 -0.008326885 -0.002096413 0.042601785 0.011789733 0.000482319 0.046991007 -0.033085339 -0.001192944 -0.006725017 -0.045883329 -0.001657371 -0.024211453 0.016227594 -0.001139056 -0.070831403 -0.004585511 -0.000559905 -0.092852005 -0.034152392 -0.001510131 -0.043123041 0.029164782 0.001858700 0.060248583 -0.004023651 0.000162692 0.026187696 0.017682373 -0.003900121 -0.037009173 0.002687971 -0.000074861 -0.023748287 -0.003866319 0.001074158 0.025954286 0.033751183 0.001502881 0.011269738 -0.040287416 0.003817789 0.003016187 -0.009104340 -0.000228318 -0.004752842 0.006619718 0.000252896 -0.007354502 -0.007363829 0.000192411 -0.000115179 0.009436503 0.000601649 0.000991645 -0.005178715 -0.000201990 0.003070758 0.004838660 0.000177265 -0.001653209 0.003879916 0.000331308 -0.004882137 -0.005591220 -0.000227366 0.003402187 -0.004120056 -0.000878903 0.007794052 0.000458308 0.000039620 -0.005181836 -0.000562964 -0.000113840 0.003046235 0.000265226 0.000011615 -0.003840932 0.006576696 0.003160220 -0.003888400 0.006853996 -0.002711358 0.003000870 -0.007126944 0.002458494 0.001981767 0.002317171 0.000103723 0.003020686 -0.006909295 -0.003058840 -0.001312168 0.004649775 -0.000672859 0.002286809 -0.003824103 0.003816231 -0.006639778 -0.007851730 -0.002883309 -0.004355736 -0.001892594 0.000702408 0.004622870 0.000676315 -0.003839073 0.001579974 0.010479202 0.003250426 0.092852005 0.020171042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.45172302976 -1165.45174485955 -0.000021829790 -1165.45174477340 0.000000086156 -1165.45174487663 -0.000000103230 -1165.45174488752 -0.000000010889 -1165.45174489416 -0.000000006640 -1165.45174489421 -0.000000000055 -1165.45174489422 -0.000000000009 -1165.45174489420 0.000000000019 -1165.45174489 9 1.160428217341e+03 -5.809722369089e+03 1.933232360217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.235589 -14.160570 -14.160559 -10.081467 -10.081453 -10.074283 -10.074270 -10.048791 -10.046178 -10.046157 -10.038947 -10.038942 -10.038335 -10.038327 -10.033284 -10.033282 -10.028145 -10.028134 -10.026011 -10.026003 -7.837189 -5.859868 -5.854251 -5.847799 -0.998255 -0.998178 -0.931354 -0.898923 -0.857274 -0.846446 -0.814476 -0.806728 -0.787607 -0.774616 -0.767938 -0.748721 -0.729998 -0.684399 -0.673104 -0.670060 -0.653036 -0.612019 -0.605479 -0.586178 -0.575892 -0.566970 -0.551297 -0.532894 -0.532637 -0.527470 -0.525113 -0.515004 -0.508331 -0.499196 -0.492875 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0.445799 0.453878 0.470355 0.473437 0.500627 0.504482 0.505692 0.541896 0.543131 0.564561 0.573940 0.593344 0.610987 0.624841 0.630559 0.651449 0.681842 0.701448 0.713601 0.720158 0.736975 0.756814 0.804939 0.811262 0.824642 0.841553 0.851601 0.858480 0.866340 0.895199 0.906602 0.919886 0.926838 0.954752 0.957155 0.957240 0.957797 0.988664 0.994296 0.998323 0.999911 1.001158 1.011508 1.017331 1.027927 1.035459 1.041964 1.042139 1.095794 1.139770 1.154118 1.206171 1.221061 1.240023 1.257497 1.267901 1.331043 1.349481 1.439207 1.455164 4.985471 5.031042 5.195574 7.460167 22.144812 22.309871 22.410328 22.416467 22.417075 22.455442 22.456371 22.462188 22.463878 22.470490 22.499564 22.565131 22.630395 22.640426 22.642901 22.665996 22.674117 31.419751 31.420964 191.742902 121.095633 22.046998 22.046999 15.956306 15.956981 15.952671 15.954036 15.952776 15.952867 15.953350 15.957197 15.957197 15.957255 15.957254 15.953911 15.953963 15.952430 15.953522 15.953402 15.954184 18.392152 17.451826 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1.509225 2.026788 1.197478 2.295421 2.021689 1.620086 1.511769 1.496838 1.439323 2.224354 2.167387 2.010926 1.524306 2.138549 1.457509 2.608345 2.210195 2.280998 1.953670 1.871705 1.558177 1.895166 2.295543 1.576745 2.167997 1.643069 2.638397 2.629586 1.545217 2.191648 1.979866 2.503937 3.101066 2.872910 2.981465 2.328100 2.660942 2.231481 2.300352 2.030387 2.244188 2.067256 2.470661 2.629313 2.346287 2.158974 2.450400 2.534167 2.421421 3.055888 2.757337 2.916925 2.893068 2.908112 2.901845 2.841127 2.864932 2.787185 2.901765 2.808195 2.733153 2.685552 2.521956 2.998635 2.844877 2.528823 3.058277 2.785074 2.855716 2.555847 2.556856 2.729834 2.815683 2.799987 2.776318 2.648660 3.047608 2.974847 3.050486 3.032677 2.689806 2.749090 2.773337 2.867914 3.006215 3.074601 2.927734 4.045587 3.914619 13.835924 13.877517 13.872951 29.867935 57.411511 57.408290 57.410892 57.391695 57.391973 57.406400 57.402554 57.395644 57.394945 57.402303 57.397429 57.401636 57.403254 57.405403 57.399989 57.384008 57.382224 80.068999 80.069183 495.459439 1.160428217341D+03 PT5947.400S Tue Aug 1 03:19:35 2017 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 S 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 0.326570 -0.092719 -0.160324 0.648625 0.669202 -0.342588 -0.394846 -0.447442 0.362367 0.506554 -0.405311 -0.441850 -0.373846 -0.423819 -0.351625 -0.391721 -0.639993 -0.632325 -0.660619 -0.666619 0.269011 0.274100 0.267096 0.258301 0.255713 0.273408 0.267903 0.248466 0.262927 0.262902 0.262744 0.247087 0.262738 0.252003 0.254718 0.243692 0.254163 0.254635 0.240722 1.00000 -10.07428 -10.07427 -10.04879 -10.04618 -10.04616 -10.03895 -10.03894 -10.03834 -10.03833 -10.03328 -10.03328 -10.02814 -10.02813 -10.02601 -10.02600 -7.83719 -5.85987 -5.85425 -5.84780 -0.99826 -0.99818 -0.93135 -0.89892 -0.85727 -0.84645 -0.81448 -0.80673 -0.78761 -0.77462 -0.76794 -0.74872 -0.73000 -0.68440 -0.67310 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.23559 -14.16057 -14.16056 -10.08147 -10.08145 -10.07428 -10.07427 -10.04879 -10.04618 -10.04616 -10.03895 -10.03894 -10.03834 -10.03833 -10.03328 -10.03328 -10.02814 -10.02813 -10.02601 -10.02600 -7.83719 -5.85987 -5.85425 -5.84780 -0.99826 -0.99818 -0.93135 -0.89892 -0.85727 -0.84645 -0.81448 -0.80673 -0.78761 -0.77462 -0.76794 -0.74872 -0.73000 -0.68440 -0.67310 -0.67006 -0.65304 -0.61202 -0.60548 -0.58618 -0.57589 -0.56697 -0.55130 -0.53289 -0.53264 -0.52747 -0.52511 -0.51500 -0.50833 -0.49920 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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 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 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 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 0.74107 1.22728 0.97896 1.00527 1.09297 0.87967 1.78935 1.79749 1.80812 0.21150 0.21055 0.20904 0.59260 0.69444 0.82646 0.28909 0.54290 0.84560 1.15915 0.83111 0.81769 0.71314 0.95514 0.95464 1.16211 0.06877 0.06617 0.41160 1.15915 0.83111 0.81769 0.71313 0.95515 0.95463 1.16213 0.06882 0.06609 0.41161 1.17428 0.81387 0.75133 0.41104 0.92871 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-0.641842 -0.635281 -0.635176 -0.641843 0.263942 0.272125 0.272094 0.251753 0.251745 0.266086 0.266056 0.244040 0.255105 0.255161 0.256074 0.241639 0.256147 0.241597 0.256060 0.256181 0.244013 0.255207 0.255074 1.00000 -1.51032459e-02 3.27996396e-01 9.70546383e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0384 0.8337 0.0247 0.8349 13.3786 -96.5285 -129.8644 0.5727 -0.5135 -1.2257 84.3834 -25.5237 -58.8597 0.5727 -0.5135 -1.2257 -1.5358 -45.6180 -3.0602 1.6725 71.7812 -2.3215 0.9508 -9.1623 0.0765 -0.3350 -5520.1204 -1297.4761 -168.7638 -5.9346 0.0820 -17.8963 15.7615 19.9868 25.3847 -1576.4463 -1864.7897 -286.1297 -9.3980 4.5179 -8.1710 0 -1165.4517449 4.833E-9 1.888E-5 62.7369693,-18.9762471,-43.7607222,0.4257905,-0.3817878,-0.9112451 C01 [X(C17H19N2S1)] -0.0008058 0.0789181 -0.0007815 @ -0.000030694 0.000013646 -0.000003425 0.000016043 0.000000100 0.000000031 -0.000152623 0.000022761 -0.000027645 -0.000009391 -0.000023052 0.000002650 -0.000007405 -0.000019331 0.000000578 0.000013030 -0.000007018 -0.000000718 0.000020462 0.000008467 -0.000003322 -0.000005975 0.000011201 0.000001914 -0.000004332 0.000006971 0.000007901 0.000037716 -0.000009981 0.000026124 0.000010572 -0.000022840 0.000000615 -0.000009237 0.000023114 -0.000005508 0.000002531 0.000017087 0.000001030 0.000002392 -0.000007105 0.000004619 -0.000003078 0.000007069 -0.000000695 -0.000010483 -0.000002979 -0.000001945 0.000016397 0.000008247 -0.000003568 0.000006711 0.000007830 -0.000001382 0.000058480 -0.000027482 0.000009400 0.000045258 0.000035698 0.000002569 -0.000002780 -0.000005446 0.000001375 -0.000002082 0.000005024 -0.000002565 0.000000723 0.000000155 -0.000002673 -0.000005966 -0.000007499 0.000002637 0.000000876 -0.000001421 -0.000000123 0.000009553 -0.000001050 0.000001197 -0.000002155 -0.000002230 0.000000692 0.000002891 -0.000005368 -0.000001649 -0.000003597 0.000003028 -0.000000381 -0.000004466 0.000002188 -0.000005374 -0.000002361 -0.000006232 0.000002970 -0.000000735 0.000004427 0.000000540 -0.000001501 -0.000008343 -0.000001830 -0.000004078 0.000001135 -0.000001452 0.000002943 -0.000002771 0.000007911 -0.000006710 -0.000012035 -0.000010188 0.000002322 -0.000006835 -0.000002009 0.000014800 -0.000007572 -0.000008473 0.000005949 0.000008443 0.000010169 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000107814 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.26029999999986 1 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15888.inp" -scrdir="/scratch/" chk=000107814-Freq.chk nprocshared=4 mem=3GB #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 000107814 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 32 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 31.9720718 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 0 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| 0.000152 0.000022 0.024818 0.004162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.330368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.6100284591 246 568 246 75 75 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 0 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183647 0.000000 5.183675 10.261425 0.000000 2.849372 4.270447 6.647887 0.000000 2.849412 6.647792 4.270600 2.529512 0.000000 1.814723 3.721348 6.570502 1.443781 3.051686 0.000000 1.814834 6.570527 3.721343 3.051712 1.443768 2.857619 0.000000 3.189806 5.685932 5.686081 1.415886 1.415881 2.515982 2.515986 0.000000 4.100701 1.376636 9.031954 2.893823 5.293019 2.461962 5.315165 4.309390 0.000000 4.100787 9.032017 1.376578 5.293182 2.894035 5.315215 2.461997 4.309598 7.765171 0.000000 2.740594 2.449526 7.824976 2.485057 4.448614 1.397913 4.163523 3.791934 1.435859 6.622436 0.000000 2.740650 7.824978 2.449509 4.448632 2.485109 4.163476 1.397902 3.791971 6.622365 1.435838 5.382306 0.000000 4.154768 3.716352 8.036616 1.441488 3.820215 2.452856 4.489563 2.478456 2.460973 6.669390 2.827837 5.884634 0.000000 4.154747 8.036557 3.716399 3.820295 1.441490 4.489554 2.452712 2.478559 6.669269 2.461049 5.884632 2.827722 4.948170 0.000000 4.642118 2.457634 9.090687 2.476289 5.001423 2.828529 5.415912 3.757027 1.448189 7.750100 2.471833 6.803519 1.384614 6.233337 0.000000 4.642061 9.090612 2.457638 5.001484 2.476336 5.415855 2.828364 3.757130 7.749964 1.448163 6.803477 2.471653 6.233337 1.384629 7.464844 0.000000 5.322697 1.478193 10.506333 5.182071 7.316126 4.265900 6.951947 6.570977 2.478307 9.381876 2.868014 8.060873 4.939154 8.750382 3.816818 9.658040 0.000000 6.544787 1.479992 11.513762 5.181329 7.680150 4.944922 7.794846 6.554959 2.483229 10.238514 3.810706 9.105276 4.260887 9.001318 2.876286 10.154647 2.546929 0.000000 6.545046 11.514053 1.480091 7.680608 5.181830 7.795130 4.945177 6.555493 10.238754 2.483447 9.105560 3.810886 9.001742 4.261348 10.155062 2.876732 11.851636 12.705794 0.000000 5.323172 10.506780 1.478144 7.316569 5.182526 6.952320 4.266315 6.571426 9.382247 2.478453 8.061292 2.868439 8.750804 4.939378 9.658515 3.816908 10.544612 11.851822 2.546524 0.000000 4.287859 6.238362 6.238598 2.146673 2.146693 3.476176 3.476189 1.098054 4.887027 4.887307 4.631530 4.631601 2.650124 2.650332 4.032891 4.033111 7.279866 6.908053 6.908717 7.280344 0.000000 2.823319 2.704764 8.003603 3.466447 5.099391 2.154828 4.521652 4.668369 2.197103 6.911316 1.092622 5.563839 3.920424 6.536894 3.469593 7.301722 2.512402 4.180582 9.366876 8.038960 5.591066 0.000000 2.823191 8.003451 2.704846 5.099271 3.466449 4.521428 2.154760 4.668317 6.911098 2.197132 5.563655 1.092649 6.536782 3.920336 7.301638 3.469492 8.038359 9.366483 4.180778 2.513007 5.591065 5.529493 0.000000 5.029368 4.602130 8.369942 2.183650 4.100734 3.445288 5.047813 2.684941 3.453322 6.993735 3.923693 6.405543 1.095879 4.976879 2.147722 6.337843 5.916351 4.891461 9.189730 9.232134 2.385637 5.016257 7.176268 0.000000 5.029391 8.369935 4.602159 4.100881 2.183643 5.047879 3.445180 2.685082 6.993670 3.453379 6.405610 3.923594 4.976928 1.095895 6.337883 2.147741 9.231799 9.189333 4.891910 5.916523 2.385907 7.176428 5.016185 4.763095 0.000000 5.733862 2.714316 10.102787 3.455776 5.940187 3.920238 6.460623 4.619184 2.208767 8.748769 3.467605 7.854608 2.141209 7.088670 1.091761 8.371482 4.188131 2.523993 11.119015 10.717125 4.698106 4.384722 8.381762 2.457217 7.070690 0.000000 5.733810 10.102715 2.714294 5.940255 3.455803 6.460576 3.920079 4.619283 8.748635 2.208693 7.854573 3.467434 7.088668 2.141206 8.371477 1.091766 10.716661 11.118590 2.524435 4.188088 4.698331 8.381851 4.384645 7.070646 2.457198 9.228555 0.000000 6.416693 2.114897 11.600117 6.192640 8.391496 5.346429 8.050624 7.596550 3.376352 10.480636 3.949829 9.156206 5.807339 9.821185 4.572518 10.749102 1.099022 2.570813 12.949525 11.614337 8.252692 3.599176 9.113391 6.716262 10.270969 4.726449 11.803986 0.000000 5.029152 2.143632 10.158741 5.222235 7.181895 4.182195 6.704567 6.556000 2.811741 9.084326 2.857001 7.738420 5.161642 8.613510 4.180460 9.445077 1.106216 3.284301 11.527663 10.126867 7.333444 2.312252 7.647245 6.175572 9.160257 4.673971 10.513242 1.783705 0.000000 5.036850 2.144043 10.168189 5.229894 7.190629 4.189812 6.713240 6.564243 2.816003 9.093465 2.863388 7.747202 5.167975 8.622401 4.185023 9.454176 1.106256 3.281309 11.536635 10.136655 7.341376 2.317664 7.655571 6.181726 9.168944 4.677069 10.522428 1.783969 1.798847 0.000000 6.835303 2.145964 11.662556 5.227344 7.727811 5.172731 7.959423 6.538874 2.822091 10.363788 4.179677 9.294971 4.183818 8.992960 2.869975 10.189943 3.281781 1.105690 12.804084 12.075168 6.789781 4.671007 9.624399 4.677917 9.103995 2.327683 11.117722 3.333618 3.751674 4.158534 0.000000 7.294935 2.113731 12.368674 6.190972 8.656697 5.811210 8.667717 7.583990 3.377737 11.126406 4.563246 9.935927 5.340824 10.007008 3.957651 11.122182 2.567478 1.099106 13.605360 12.617900 7.981553 4.714280 10.112031 5.990491 10.238336 3.611448 12.108221 2.117296 3.337018 3.330760 1.783391 0.000000 6.833139 2.145894 11.661378 5.226091 7.726438 5.170927 7.957751 6.537726 2.820769 10.362346 4.177750 9.293319 4.183093 8.991676 2.869325 10.188563 3.283068 1.105680 12.802416 12.074473 6.788875 4.668810 9.622562 4.677607 9.102859 2.328223 11.116427 3.338601 4.160728 3.749458 1.798843 1.783368 0.000000 7.294990 12.368765 2.113784 8.657007 6.191363 8.667808 5.811315 7.584412 11.126462 3.377839 9.936002 4.563278 10.007303 5.341225 11.122447 3.958041 12.617477 13.605189 1.099100 2.566779 7.982141 10.112198 4.714302 10.238634 5.990930 12.108505 3.611931 13.710187 12.256276 12.265270 13.730819 14.473356 13.729198 0.000000 6.836274 11.663449 2.146035 7.728354 5.227749 7.960176 5.173332 6.539240 10.364473 2.822361 9.295873 4.180346 8.993309 4.183781 10.190463 2.869834 12.075869 12.804386 1.105691 3.282060 6.789987 9.625606 4.672065 9.104054 4.677565 11.118140 2.326890 13.171698 11.711829 11.857855 12.807219 13.731446 12.931076 1.783437 0.000000 6.832811 11.661225 2.145945 7.726962 5.226770 7.957724 5.170908 6.538553 10.362296 2.820938 9.293150 4.177478 8.992315 4.184140 10.189015 2.870412 12.073585 12.802249 1.105678 3.282126 6.790128 9.622295 4.668191 9.103731 4.678941 11.117005 2.329942 13.170160 11.846520 11.717954 12.930980 13.729026 12.803387 1.783456 1.798778 0.000000 6.417177 11.600569 2.114903 8.391879 6.193008 8.050975 5.346793 7.596914 10.480993 3.376435 9.156627 3.950213 9.821537 5.807453 10.749529 4.572518 11.614376 12.949703 2.570185 1.099026 8.253069 9.114026 3.599806 10.271211 6.716297 11.804395 4.726292 12.678079 11.180669 11.191944 13.170699 13.710622 13.171302 2.116310 3.332585 3.338474 0.000000 5.040626 10.171942 2.144244 7.194203 5.232966 6.716883 4.193241 6.567508 9.097181 2.817710 7.750932 2.866664 8.626024 5.170063 9.457985 4.186319 10.139858 11.540334 3.279427 1.106294 7.344456 7.659463 2.321417 9.172364 6.183575 10.526248 4.677480 11.194786 9.789032 9.631497 11.860765 12.269143 11.722419 3.327852 4.157848 3.746404 1.783964 0.000000 5.026741 10.156324 2.143482 7.179694 5.220562 6.702122 4.180082 6.554135 9.081820 2.810671 7.735954 2.854989 8.611253 5.160463 9.442730 4.179731 10.124045 11.524836 3.285616 1.106178 7.331819 7.644932 2.310000 9.158049 6.174560 10.510871 4.673839 11.178099 9.606915 9.782857 11.708073 12.253737 11.844307 3.338575 3.754350 4.161001 1.783597 1.798793 0.000000 C17H19N2S(1+) 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 0 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(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/rA:39SNNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0099522 0.1263896 0.1126586 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= 13203 NPrTT= 66179 LenC2= 10877 LenP2D= 34107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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. 1 Closed 1 0 1 -1165.12953186863 -1165.19020337625 -0.060671507620 -1165.41340625775 -0.223202881498 -1165.40298534285 0.010420914908 -1165.43478613484 -0.031800791990 -1165.45103452376 -0.016248388926 -1165.45154156652 -0.000507042758 -1165.45158691368 -0.000045347163 -1165.45158942981 -0.000002516130 -1165.45173730044 -0.000147870624 -1165.45174044718 -0.000003146741 -1165.45173704353 0.000003403643 -1165.45174081659 -0.000003773058 -1165.45174097665 -0.000000160057 -1165.45174098020 -0.000000003555 -1165.45174098025 -0.000000000048 -1165.45174098028 -0.000000000026 -1165.45174098 17 1.160428246078e+03 -5.809722356692e+03 1.933232341175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.71D+03 7.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.27D+03 7.24D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.51D+00 2.86D-01. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.72D-04 3.45D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D-07 3.80D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 8.47D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.41D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 616.254 0.002 208.956 -0.016 -0.071 98.368 1709.217 0.006 453.503 0.005 -0.231 154.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3822.700S Tue Aug 1 03:36:05 2017 -88.23559 -14.16057 -14.16056 -10.08147 -10.08145 -10.07428 -10.07427 -10.04879 -10.04618 -10.04616 -10.03895 -10.03894 -10.03834 -10.03833 -10.03328 -10.03328 -10.02814 -10.02813 -10.02601 -10.02600 -7.83719 -5.85987 -5.85425 -5.84780 -0.99826 -0.99818 -0.93135 -0.89892 -0.85727 -0.84645 -0.81448 -0.80673 -0.78761 -0.77462 -0.76794 -0.74872 -0.73000 -0.68440 -0.67310 -0.67006 -0.65304 -0.61202 -0.60548 -0.58618 -0.57589 -0.56697 -0.55130 -0.53289 -0.53264 -0.52747 -0.52511 -0.51500 -0.50833 -0.49920 -0.49287 -0.48346 -0.47671 -0.47574 -0.47572 -0.47175 -0.47149 -0.46121 -0.45428 -0.45381 -0.44939 -0.44324 -0.42105 -0.41373 -0.40477 -0.40121 -0.38316 -0.35932 -0.33207 -0.30701 -0.29105 -0.23007 -0.16410 -0.15550 -0.14879 -0.11436 -0.09756 -0.09001 -0.04027 -0.03880 -0.02265 -0.02179 -0.02037 -0.01142 -0.00906 -0.00674 -0.00111 -0.00007 0.00359 0.01841 0.02616 0.03165 0.03444 0.03883 0.03928 0.03957 0.05081 0.05344 0.05945 0.08148 0.08162 0.08453 0.09687 0.10409 0.10898 0.10911 0.11465 0.11790 0.12059 0.13078 0.13219 0.13810 0.14293 0.14675 0.16271 0.16292 0.17782 0.18838 0.19322 0.20181 0.20380 0.20537 0.21745 0.21816 0.21945 0.22354 0.22776 0.23146 0.23430 0.23539 0.23807 0.24170 0.25058 0.25648 0.25994 0.27119 0.27429 0.27559 0.28278 0.29031 0.29488 0.30446 0.30716 0.31493 0.31870 0.31901 0.33260 0.34574 0.34753 0.35395 0.36009 0.36026 0.36055 0.38726 0.39220 0.40020 0.42429 0.43312 0.44580 0.45387 0.47036 0.47344 0.50063 0.50448 0.50569 0.54190 0.54313 0.56456 0.57394 0.59334 0.61099 0.62484 0.63056 0.65145 0.68185 0.70145 0.71359 0.72016 0.73697 0.75681 0.80494 0.81126 0.82464 0.84155 0.85160 0.85848 0.86634 0.89520 0.90662 0.91989 0.92684 0.95475 0.95716 0.95725 0.95779 0.98866 0.99430 0.99832 0.99991 1.00116 1.01151 1.01733 1.02793 1.03546 1.04196 1.04214 1.09579 1.13977 1.15412 1.20617 1.22106 1.24002 1.25749 1.26790 1.33104 1.34948 1.43921 1.45516 4.98547 5.03104 5.19557 7.46017 22.14481 22.30987 22.41033 22.41647 22.41707 22.45544 22.45637 22.46219 22.46388 22.47049 22.49956 22.56513 22.63040 22.64043 22.64290 22.66600 22.67412 31.41975 31.42096 191.74290 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 S 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 0.257660 -0.139509 -0.139520 0.670337 0.670351 -0.353605 -0.353517 -0.441284 0.430532 0.430545 -0.408101 -0.408162 -0.404058 -0.404051 -0.356776 -0.356824 -0.641830 -0.635298 -0.635180 -0.641815 0.263937 0.272130 0.272098 0.251755 0.251747 0.266089 0.266061 0.244034 0.255096 0.255166 0.256075 0.241642 0.256154 0.241600 0.256059 0.256185 0.244006 0.255208 0.255062 1.00000 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 S N N C C C C C C C C C C C C C C C C C 0.257660 -0.139509 -0.139520 0.670337 0.670351 -0.353605 -0.353517 -0.177347 0.430532 0.430545 -0.135971 -0.136064 -0.152304 -0.152304 -0.090687 -0.090763 0.112466 0.118574 0.118664 0.112461 1.00000 -3.92735650e-04 -7.88959136e-02 -2.14523366e-03 6.16253935e+02 1.99470996e-03 2.08955552e+02 -1.64295105e-02 -7.13664175e-02 9.83681716e+01 -9.4380 -0.0014 -0.0008 0.0005 1.9506 5.6658 30.9349 46.8315 60.5090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9267 46.8306 60.4921 68.1511 102.5837 126.3976 133.7806 137.0804 141.9454 150.5745 179.7133 188.6714 208.5612 230.6125 252.7451 269.9687 289.3568 339.2140 345.1537 378.7151 422.6896 428.6044 433.1410 449.3525 454.6206 470.4624 495.8658 507.5533 533.8663 582.2405 602.3911 611.4058 664.8163 666.5869 739.9781 747.6979 761.6245 762.6566 808.8626 822.5532 852.7984 857.8695 860.7087 880.0421 938.3905 948.3363 948.6453 974.5092 987.7064 1024.1393 1048.3725 1052.1844 1052.6650 1092.1320 1092.2534 1116.7625 1116.7696 1148.3753 1165.3168 1171.4936 1183.1736 1218.0858 1236.3593 1236.8596 1284.7795 1298.5080 1300.0629 1359.9334 1371.9513 1390.5455 1400.1610 1433.5346 1434.5171 1446.6009 1456.3799 1461.0521 1469.5899 1469.6390 1474.0418 1475.1023 1486.2291 1486.5531 1486.5663 1489.2066 1498.9418 1502.1464 1512.6587 1523.3918 1544.2111 1581.8097 1616.7601 1645.9767 2976.2121 2976.3220 2983.1273 2983.6677 3054.5467 3054.5638 3062.3288 3062.3450 3120.0842 3126.8856 3126.9048 3136.5011 3136.5576 3141.6898 3142.0044 3171.3298 3171.6134 3187.3028 3187.3811 5.3495 2.7277 2.3509 2.8679 4.2123 1.7225 2.6463 1.2638 1.1296 1.6478 3.9486 1.8255 2.4668 5.2700 3.6439 3.8190 3.0574 4.1979 3.8709 4.1430 3.0452 9.1681 5.5152 3.3966 2.9737 3.9392 4.5359 3.8855 3.5630 4.2875 3.9281 3.2359 7.0182 7.0180 3.2395 3.2306 5.6612 5.9991 1.3965 1.5210 6.1442 1.6157 1.6415 5.9023 1.3962 2.9612 2.9395 1.3533 1.4659 3.3156 3.0829 1.6041 1.6964 1.2334 1.2335 1.3534 1.3533 1.8662 1.7043 1.6331 1.4458 1.2463 2.7972 2.6097 1.5966 1.3798 2.3057 2.0295 3.0210 2.5878 3.4845 1.2066 1.1471 1.6129 1.2023 1.8457 1.0391 1.0390 1.6559 1.7413 1.6168 1.0574 1.0500 1.8528 1.7460 1.2917 6.1145 2.0169 3.0331 5.9386 5.6574 6.7228 1.0371 1.0371 1.0381 1.0382 1.1014 1.1014 1.1027 1.1027 1.0906 1.0981 1.0981 1.0962 1.0962 1.0906 1.0906 1.0909 1.0909 1.0945 1.0946 0.0030 0.0035 0.0051 0.0078 0.0261 0.0162 0.0279 0.0140 0.0134 0.0220 0.0751 0.0383 0.0632 0.1651 0.1371 0.1640 0.1508 0.2846 0.2717 0.3501 0.3206 0.9923 0.6096 0.4041 0.3621 0.5137 0.6571 0.5897 0.5983 0.8564 0.8398 0.7127 1.8276 1.8373 1.0451 1.0641 1.9348 2.0559 0.5383 0.6063 2.6327 0.7006 0.7165 2.6932 0.7244 1.5690 1.5586 0.7572 0.8426 2.0490 1.9963 1.0463 1.1076 0.8667 0.8670 0.9945 0.9945 1.4501 1.3636 1.3205 1.1925 1.0895 2.5192 2.3523 1.5527 1.3707 2.2961 2.2114 3.3502 2.9481 4.0248 1.4610 1.3907 1.9886 1.5025 2.3214 1.3222 1.3221 2.1198 2.2324 2.1041 1.3767 1.3672 2.4209 2.3114 1.7173 8.2432 2.7578 4.2614 8.7548 8.7128 10.7312 5.4126 5.4128 5.4429 5.4456 6.0546 6.0547 6.0925 6.0926 6.2551 6.3259 6.3260 6.3540 6.3541 6.3424 6.3437 6.4644 6.4656 6.5513 6.5518 3.0902 0.0002 0.1788 0.0000 1.5308 0.0006 5.0434 0.7466 0.0003 2.8197 0.2742 0.0001 1.7217 0.0367 0.0008 0.3401 7.1281 0.1059 0.0000 3.2936 18.6024 17.5504 2.1524 0.7831 0.0000 0.0026 1.2884 0.0356 15.6326 0.0731 0.0003 13.0818 18.6447 0.1508 0.0001 0.1506 14.8168 0.8718 48.0457 0.0002 0.3395 74.8277 0.0230 26.9654 22.0822 43.0699 1.8027 0.0004 7.8475 1.2255 2.0157 7.5228 32.3578 0.0140 0.0014 0.4771 0.7012 8.0023 0.4272 21.5225 0.0029 284.8788 19.9044 15.9054 2.2558 36.5512 2.9160 96.9046 0.8132 447.4636 22.6469 14.0376 15.1477 132.4316 2.1000 37.7607 0.0847 0.0271 0.2486 96.3197 66.2309 3.5211 70.3279 4.1736 17.4263 14.6120 25.0486 692.6361 34.5582 606.7022 1288.7912 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