Gaussian 09 GINC-KIMIK2030 CBGUSER 000051047 EM64L-G09RevD.01 16-May-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 275.6256999999998 0 1 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13935.inp" -scrdir="/scratch/" chk=000051047.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051047 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 20 19 7 15 14 7 14 31 9 12 16 7 8 9 21 10 11 13 22 23 24 12 25 26 14 27 28 29 30 15 17 18 32 33 34 19 35 20 36 20 37 1.7232 1.4705 1.3933 1.2318 1.4981 1.4053 1.0153 1.474 1.4714 1.4627 1.5249 1.5523 1.5398 1.1042 1.535 1.536 1.5107 1.1068 1.0971 1.0946 1.5323 1.0988 1.0974 1.5609 1.0953 1.0941 1.0978 1.097 1.4291 1.389 1.388 1.096 1.0956 1.0957 1.3957 1.0861 1.3972 1.0855 1.4031 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 7 7 14 9 9 12 7 7 7 8 8 9 2 2 2 4 4 6 6 6 6 11 11 13 5 5 5 6 6 23 7 7 7 12 12 25 8 8 8 14 14 27 5 5 5 10 10 29 8 8 15 3 3 4 2 2 13 5 5 5 32 32 33 13 13 19 15 15 20 1 1 17 18 18 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 31 31 12 16 16 8 9 21 9 21 21 4 6 10 6 10 10 11 13 22 13 22 22 6 23 24 23 24 24 12 25 26 25 26 26 14 27 28 27 28 28 10 29 30 29 30 30 15 17 17 4 11 11 13 18 18 32 33 34 33 34 34 19 35 35 20 36 36 17 20 20 19 37 37 117.4064 126.3816 116.8124 116.8019 110.8306 110.482 110.4953 101.0353 112.9829 109.4203 118.9109 109.9784 104.4286 110.7126 110.7547 107.2208 108.4153 110.1392 109.5956 107.4902 100.5673 101.6527 145.9577 95.9388 96.8953 109.491 109.8126 109.0945 108.2164 112.971 107.2014 112.6364 109.26 110.2298 109.169 109.6892 105.6086 108.5616 109.3998 113.806 107.6604 108.8241 108.4158 111.3345 110.9083 109.63 109.8843 107.9015 107.0412 114.7804 124.4706 120.7355 122.5039 120.5988 116.8971 121.2337 118.6445 120.0851 112.2421 110.5455 110.5377 108.3614 108.3484 106.6068 118.6212 120.5724 120.804 118.8707 121.0031 120.1258 119.6645 119.5538 120.7805 120.8971 118.7809 120.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 7 7 14 14 14 31 31 31 7 7 31 31 12 12 12 16 16 16 9 9 9 16 16 16 9 9 9 12 12 12 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 2 2 2 4 4 4 6 6 6 6 6 6 13 13 13 22 22 22 6 6 11 11 22 22 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 8 8 17 17 8 8 15 15 2 2 13 13 13 13 35 35 15 15 36 36 1 1 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 15 15 7 7 7 7 7 7 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 6 10 13 18 2 6 10 2 6 10 3 11 3 11 6 23 24 6 23 24 10 29 30 10 29 30 32 33 34 32 33 34 2 4 10 2 4 10 2 4 10 11 13 22 11 13 22 11 13 22 5 23 24 5 23 24 5 23 24 12 25 26 12 25 26 12 25 26 14 27 28 14 27 28 14 27 28 15 17 15 17 15 17 5 29 30 5 29 30 5 29 30 3 4 3 4 3 4 2 18 2 18 19 35 19 35 20 36 20 36 1 20 1 20 19 37 19 37 18 37 18 37 106.8219 -13.4738 -133.0081 -20.3705 161.8335 -100.8094 20.8723 140.7798 78.438 -159.8803 -39.9728 -176.323 3.5035 4.4295 -175.7439 -60.7335 -179.4183 63.365 176.4456 57.7608 -59.4559 60.0847 -62.6055 179.4033 -177.1022 60.2077 -57.7835 61.6497 -59.4629 -177.2599 -61.3665 177.5209 59.7238 62.8058 -58.85 -179.0967 -169.043 69.3012 -50.9455 -53.1614 -174.8172 64.936 81.3216 -79.1652 -178.5562 -42.8833 156.6299 57.2389 -163.1253 36.388 -63.003 57.2296 176.8995 -64.5686 175.3778 -64.9523 53.5796 -61.5897 58.0803 176.6122 169.3517 47.8476 -67.7799 -70.1136 168.3823 52.7548 49.0768 -72.4273 171.9452 -56.7995 -174.0276 64.5439 87.2873 -29.9409 -151.3694 -161.0222 81.7497 -39.6789 49.3803 -131.9539 -95.9326 82.7332 152.6492 -28.685 -54.3775 68.8993 -174.7204 67.1783 -169.5449 -53.1647 -177.548 -54.2711 62.1091 -165.7041 14.4659 -47.3692 132.8007 69.9408 -109.8893 -0.0909 177.6736 -178.8113 -1.0467 -178.3105 1.1249 0.2802 179.7155 178.9626 -1.2812 1.1406 -179.1032 179.9412 0.3592 0.5072 -179.0748 -0.5108 179.6368 179.7308 -0.1216 -179.8339 0.0162 -0.2514 179.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 11276 LenP2D= 36928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.26D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00551 0.00653 0.00862 0.00902 0.00933 0.01031 0.01228 0.01405 0.01799 0.01914 0.02079 0.02105 0.02113 0.02177 0.02183 0.02193 0.02345 0.02554 0.02666 0.03521 0.04003 0.04137 0.04302 0.04521 0.04710 0.04927 0.05078 0.05343 0.05443 0.05674 0.05923 0.06213 0.06540 0.07070 0.07533 0.07616 0.08003 0.08737 0.09004 0.09083 0.09453 0.09567 0.09866 0.10901 0.11790 0.13604 0.14462 0.15777 0.15977 0.15995 0.15999 0.16009 0.16012 0.16024 0.16281 0.17630 0.18023 0.18986 0.22430 0.23299 0.23701 0.24325 0.24643 0.24994 0.25233 0.25814 0.26163 0.27384 0.28052 0.28585 0.29184 0.30490 0.31517 0.32474 0.33234 0.33394 0.33801 0.33842 0.33954 0.34003 0.34016 0.34058 0.34153 0.34167 0.34191 0.34216 0.34245 0.34372 0.34913 0.35012 0.35150 0.35296 0.35645 0.36687 0.37141 0.42374 0.42567 0.43832 0.44902 0.45075 0.46218 0.47095 0.49067 0.89432 RFO step: Lambda=-8.27500642D-07. 1 2 3 0.00098940 0.00000125 0.00000000 0.00000732 0.00000729 0.00000729 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.45276 2.85565 2.66266 2.38891 2.76090 2.63997 1.93802 2.79992 2.80237 2.78975 2.91637 2.92581 2.91782 2.08973 2.89871 2.93716 2.89074 2.09097 2.09108 2.11563 2.91338 2.08393 2.09161 2.89077 2.08527 2.09210 2.11802 2.08812 2.68809 2.67368 2.67158 2.11473 2.08729 2.08698 2.65481 2.07007 2.66273 2.06705 2.66335 2.06622 2.02048 2.22698 2.04265 2.00028 1.94332 1.96021 1.96418 1.86995 1.93592 1.85524 2.01268 1.91488 1.86929 1.91204 1.90216 1.82110 1.93134 1.94044 1.95313 1.92879 1.89256 1.91566 1.93155 1.89473 1.90039 1.92333 1.89312 1.93983 1.90017 1.93132 1.87462 1.93403 1.88190 1.91893 1.91014 1.93390 1.88348 1.98856 1.93730 1.93722 1.86803 1.86915 1.85696 1.92477 1.94703 1.89313 1.91780 1.90561 1.87427 2.10439 2.11144 2.06731 2.10830 2.13641 2.03773 2.14475 2.02735 2.11089 1.98018 1.91397 1.91262 1.88518 1.88529 1.88401 2.09519 2.09089 2.09706 2.09795 2.07628 2.10895 2.07926 2.07976 2.12414 2.07086 2.10617 2.10615 1.36012 -0.75530 -2.84417 0.18086 -2.98210 -1.63140 0.46630 2.64809 1.32519 -2.86029 -0.67850 3.05438 -0.12773 0.09398 -3.08812 -1.06926 3.13537 1.07828 2.99311 0.91455 -1.14254 1.07604 -1.06022 -3.12110 -2.98849 1.15843 -0.90245 1.09990 -1.00956 -3.07465 -1.10973 3.06399 0.99890 1.17675 -0.92685 -3.10144 -2.89589 1.28370 -0.89089 -0.86975 -2.97334 1.13525 1.12450 -0.99546 -3.06949 -1.03980 3.12343 1.04940 3.13146 1.01150 -1.06253 0.96406 3.03832 -1.18845 3.09330 -1.11562 0.94080 -1.05338 1.02088 3.07730 2.94945 0.85935 -1.18993 -1.27421 2.91888 0.86959 0.89531 -1.19479 3.03911 -0.80165 -2.91184 1.30995 1.29508 -0.81512 -2.87651 -2.90341 1.26958 -0.79181 0.44790 -2.70415 -1.67036 1.46078 2.53154 -0.62051 -0.97631 1.17706 -3.05477 1.09680 -3.03302 -0.98166 -3.11141 -0.95805 1.09331 -2.89594 0.28687 -0.74754 2.43527 1.23812 -1.86226 -0.02531 3.13864 3.12647 0.00724 -3.13501 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-0.00004 -0.00043 -0.00030 -0.00081 -0.00224 -0.00067 -0.00210 -0.00061 -0.00204 0.00043 -0.00020 0.00043 -0.00020 -0.00004 -0.00041 -0.00004 -0.00041 -0.00027 -0.00010 0.00031 0.00047 0.00023 0.00016 0.00060 0.00053 -0.00018 -0.00007 -0.00035 -0.00024 -0.00012 -0.00023 -0.00005 -0.00016 3.45204 2.85579 2.66289 2.38887 2.76059 2.64023 1.93809 2.80023 2.80238 2.78973 2.91701 2.92652 2.91735 2.08959 2.89914 2.93709 2.89089 2.09095 2.09109 2.11576 2.91332 2.08386 2.09177 2.89076 2.08521 2.09216 2.11817 2.08808 2.68800 2.67377 2.67155 2.11482 2.08727 2.08697 2.65493 2.07013 2.66259 2.06710 2.66349 2.06628 2.02074 2.22802 2.04244 2.00009 1.94278 1.96010 1.96423 1.86964 1.93619 1.85510 2.01323 1.91426 1.86947 1.91207 1.90186 1.82145 1.93084 1.94095 1.95309 1.92862 1.89262 1.91527 1.93241 1.89464 1.90012 1.92326 1.89310 1.93971 1.90010 1.93179 1.87442 1.93449 1.88171 1.91916 1.91016 1.93359 1.88325 1.98816 1.93759 1.93693 1.86807 1.86975 1.85675 1.92479 1.94672 1.89320 1.91778 1.90587 1.87426 2.10489 2.11101 2.06724 2.10805 2.13678 2.03766 2.14424 2.02796 2.11080 1.98018 1.91388 1.91267 1.88517 1.88527 1.88407 2.09545 2.09073 2.09697 2.09810 2.07631 2.10876 2.07943 2.07997 2.12377 2.07098 2.10603 2.10618 1.35824 -0.75639 -2.84525 0.18146 -2.98090 -1.63443 0.46259 2.64433 1.32662 -2.85954 -0.67780 3.05751 -0.12316 0.09276 -3.08792 -1.07037 3.13440 1.07764 2.99244 0.91402 -1.14274 1.07672 -1.05933 -3.12005 -2.98834 1.15879 -0.90193 1.09876 -1.01062 -3.07577 -1.11010 3.06370 0.99855 1.17707 -0.92606 -3.10090 -2.89491 1.28515 -0.88969 -0.86849 -2.97162 1.13672 1.12600 -0.99495 -3.06845 -1.03879 3.12345 1.04994 3.13232 1.01137 -1.06214 0.96438 3.03852 -1.18825 3.09384 -1.11520 0.94121 -1.05314 1.02100 3.07741 2.94771 0.85743 -1.19160 -1.27547 2.91744 0.86841 0.89375 -1.19653 3.03763 -0.80215 -2.91232 1.30972 1.29510 -0.81507 -2.87621 -2.90327 1.26975 -0.79140 0.44709 -2.70495 -1.67153 1.45961 2.53014 -0.62190 -0.97595 1.17702 -3.05467 1.09722 -3.03299 -0.98150 -3.11145 -0.95848 1.09301 -2.89675 0.28463 -0.74821 2.43317 1.23751 -1.86430 -0.02488 3.13844 3.12690 0.00705 -3.13505 0.01604 -0.00369 -3.13578 -3.12569 0.01954 -0.00444 3.14079 -3.13781 -0.00231 -0.00575 3.12975 -0.00158 -3.13973 3.13630 -0.00184 3.14048 -0.00456 0.00498 -3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000039 0.004159 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455009e-06 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 20 19 7 15 14 7 14 31 9 12 16 7 8 9 21 10 11 13 22 23 24 12 25 26 14 27 28 29 30 15 17 18 32 33 34 19 35 20 36 20 37 1.8271 1.5111 1.409 1.2642 1.461 1.397 1.0256 1.4817 1.483 1.4763 1.5433 1.5483 1.544 1.1058 1.5339 1.5543 1.5297 1.1065 1.1065 1.1195 1.5417 1.1028 1.1068 1.5297 1.1035 1.1071 1.1208 1.105 1.4225 1.4149 1.4137 1.1191 1.1045 1.1044 1.4049 1.0954 1.4091 1.0938 1.4094 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 7 7 14 9 9 12 7 7 7 8 8 9 2 2 2 4 4 6 6 6 6 11 11 13 5 5 5 6 6 23 7 7 7 12 12 25 8 8 8 14 14 27 5 5 5 10 10 29 8 8 15 3 3 4 2 2 13 5 5 5 32 32 33 13 13 19 15 15 20 1 1 17 18 18 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 31 31 12 16 16 8 9 21 9 21 21 4 6 10 6 10 10 11 13 22 13 22 22 6 23 24 23 24 24 12 25 26 25 26 26 14 27 28 27 28 28 10 29 30 29 30 30 15 17 17 4 11 11 13 18 18 32 33 34 33 34 34 19 35 35 20 36 36 17 20 20 19 37 37 115.7651 127.5963 117.0351 114.6074 111.3438 112.3116 112.5393 107.14 110.9199 106.2973 115.3182 109.7148 107.1022 109.5517 108.9859 104.3416 110.6577 111.1793 111.906 110.5115 108.4357 109.7591 110.6698 108.56 108.8846 110.1985 108.468 111.144 108.8715 110.6565 107.408 110.8117 107.8249 109.9468 109.4428 110.8042 107.9153 113.9362 110.9989 110.9947 107.0304 107.0945 106.3959 110.2809 111.5569 108.4684 109.8816 109.1834 107.3878 120.5724 120.9767 118.4482 120.797 122.4072 116.7531 122.8851 116.1585 120.9449 113.4559 109.6622 109.5848 108.0129 108.019 107.9458 120.0456 119.799 120.1529 120.2038 118.9622 120.8337 119.1329 119.1617 121.7045 118.6514 120.6747 120.6736 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 15 7 7 14 14 14 31 31 31 7 7 31 31 12 12 12 16 16 16 9 9 9 16 16 16 9 9 9 12 12 12 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 2 2 2 4 4 4 6 6 6 6 6 6 13 13 13 22 22 22 6 6 11 11 22 22 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 8 8 17 17 8 8 15 15 2 2 13 13 13 13 35 35 15 15 36 36 1 1 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 7 15 15 7 7 7 7 7 7 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 6 10 13 18 2 6 10 2 6 10 3 11 3 11 6 23 24 6 23 24 10 29 30 10 29 30 32 33 34 32 33 34 2 4 10 2 4 10 2 4 10 11 13 22 11 13 22 11 13 22 5 23 24 5 23 24 5 23 24 12 25 26 12 25 26 12 25 26 14 27 28 14 27 28 14 27 28 15 17 15 17 15 17 5 29 30 5 29 30 5 29 30 3 4 3 4 3 4 2 18 2 18 19 35 19 35 20 36 20 36 1 20 1 20 19 37 19 37 18 37 18 77.9289 -43.2756 -162.9588 10.3627 -170.8617 -93.4725 26.717 151.7245 75.9279 -163.8827 -38.8751 175.0028 -7.3181 5.3849 -176.936 -61.264 179.6434 61.781 171.4925 52.3999 -65.4625 61.6524 -60.7463 -178.8261 -171.228 66.3734 -51.7065 63.0198 -57.8436 -176.1646 -63.5828 175.5539 57.2328 67.4228 -53.1043 -177.6992 -165.9224 73.5506 -51.0443 -49.833 -170.3601 65.0451 64.4289 -57.0358 -175.8689 -59.576 178.9593 60.1262 179.4192 57.9545 -60.8786 55.2364 174.0827 -68.0933 177.2333 -63.9204 53.9037 -60.3543 58.492 176.316 168.991 49.2371 -68.1782 -73.0068 167.2393 49.824 51.2974 -68.4565 174.1282 -45.9311 -166.8362 75.0546 74.2024 -46.7027 -164.8119 -166.3531 72.7418 -45.3674 25.6626 -154.9362 -95.7047 83.6964 145.0465 -35.5524 -55.9383 67.4403 -175.0255 62.842 -173.7793 -56.2451 -178.2708 -54.8922 62.642 -165.9252 16.4363 -42.8308 139.5306 70.939 -106.6995 -1.4504 179.831 179.1336 0.415 -179.6228 0.9427 -0.2092 -179.6437 -179.0733 1.1257 -0.2721 179.9269 -179.7964 -0.1416 -0.3639 179.2909 -0.0803 -179.8891 179.717 -0.0919 179.9428 -0.2483 0.2881 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.903964 0.000000 8.430385 4.511949 0.000000 7.488617 2.442332 2.313619 0.000000 8.335930 4.216653 5.192631 3.661521 0.000000 6.149833 2.465139 4.076758 2.452084 2.461378 0.000000 6.727137 1.470530 3.711036 1.498076 2.948068 1.524863 0.000000 5.267494 2.790604 3.660928 2.714656 3.909157 1.552313 2.375092 0.000000 7.412720 3.838704 4.260925 3.059739 1.474028 1.539805 2.555344 2.663046 0.000000 7.875019 2.419776 4.702318 2.486771 2.480644 2.500309 1.535022 3.778814 2.914093 0.000000 6.437715 3.738120 2.431352 2.529058 4.300729 2.490392 3.006868 1.535969 2.945794 4.349003 0.000000 8.839122 3.798974 4.869058 3.098042 1.471384 2.889938 2.552449 4.308911 2.424923 1.532344 4.591508 0.000000 3.983839 2.459401 4.809388 3.563540 4.774419 2.356277 2.847724 1.510705 3.784405 4.186621 2.913229 5.081630 0.000000 7.463808 3.447931 1.231847 1.405316 4.263481 2.868678 2.591655 2.514377 3.260527 3.750201 1.560930 4.052350 3.684472 0.000000 4.510970 1.393316 5.100990 3.387530 4.846813 2.677154 2.447450 2.476768 4.213994 3.569302 3.754253 4.798661 1.429104 3.988006 0.000000 9.550032 5.657407 5.918175 4.784635 1.462688 3.768670 4.328382 5.070192 2.412689 3.778536 5.201435 2.410707 6.080407 5.181719 6.278473 0.000000 2.701509 3.725150 5.885842 4.908769 5.881251 3.555360 4.227216 2.566471 4.837324 5.511188 3.813590 6.359130 1.388985 4.845424 2.449611 7.108106 0.000000 4.012902 2.392035 6.348809 4.653765 6.010226 3.987307 3.700419 3.771252 5.506112 4.577854 5.063346 5.917878 2.440778 5.297091 1.387956 7.455238 2.834837 0.000000 1.723243 4.181032 6.993173 5.844425 6.856166 4.606734 5.040262 3.819104 5.983860 6.193687 5.103389 7.225164 2.394666 5.964192 2.787927 8.152830 1.395680 2.436062 0.000000 2.706201 3.666041 7.189616 5.739450 6.911979 4.778643 4.830565 4.284831 6.263769 5.805447 5.614784 7.037576 2.779116 6.150324 2.398207 8.305652 2.433306 1.397232 1.403116 0.000000 5.719048 2.661097 5.166118 3.412869 2.642290 1.104246 2.159697 2.190972 2.106587 2.773567 3.442496 3.247925 2.381254 3.946970 2.590709 3.967766 3.366043 3.670987 4.232295 4.356564 0.000000 5.061543 3.761928 4.380284 3.709282 4.133416 2.080573 3.306727 1.106821 2.786110 4.554991 1.983947 4.860153 1.977061 3.330716 3.233080 5.119347 2.492904 4.382730 3.859271 4.617673 2.422148 0.000000 7.245353 4.603218 4.970470 4.028194 2.114879 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-0.00234 0.15607 1.17428 0.81405 0.72842 0.67102 0.87329 0.86772 0.91350 0.09781 0.16238 0.18170 1.17423 0.81409 0.72470 0.63747 0.87823 0.90463 0.90669 0.10682 0.19727 0.15582 1.17426 0.81411 0.72630 0.67295 0.89018 0.89950 0.89000 0.18068 0.16089 0.15942 1.17429 0.81417 0.73181 0.61532 0.90126 0.94801 0.80333 0.13166 0.22515 0.03470 1.17431 0.81382 0.74826 0.36669 0.90084 0.81997 0.89025 -0.10749 0.16410 -0.14596 1.17456 0.81405 0.79091 0.26653 0.78258 0.83379 0.85754 0.16169 0.05874 0.14822 1.17437 0.81381 0.76902 0.30892 0.82010 0.85257 0.88880 -0.01245 0.14794 0.06935 1.17424 0.81426 0.73596 0.67868 0.84605 0.94658 0.91172 0.13486 0.21054 0.18790 1.17431 0.81396 0.74812 0.54861 0.90335 0.81472 0.93225 0.04015 0.21916 0.23199 1.17430 0.81404 0.74920 0.54399 0.90873 0.80931 0.93395 0.03437 0.22907 0.17791 1.17433 0.81397 0.74696 0.62372 0.82854 0.87393 0.90563 -0.01525 0.21980 0.02121 1.17435 0.81406 0.75184 0.51938 0.93689 0.80408 0.88793 0.12896 0.20137 -0.03464 0.51278 0.17941 0.51808 0.27481 0.51921 0.24941 0.52269 0.26173 0.51165 0.23915 0.51596 0.26811 0.51109 0.22361 0.51391 0.22643 0.51882 0.28344 0.51911 0.25443 0.49583 0.19681 0.51787 0.28599 0.51669 0.25237 0.51639 0.25097 0.51582 0.21715 0.51496 0.22170 0.51533 0.23043 -2.1588 3.1974 -0.7853 3.9371 -126.9808 -141.2076 -115.8601 -10.0297 3.9906 6.3737 1.0354 -13.1914 12.1560 -10.0297 3.9906 6.3737 -141.6188 37.7624 36.8176 11.3589 36.1242 41.3457 -36.8398 -7.2549 8.7042 7.0325 -6211.6595 -1670.5544 -1071.7406 -71.0860 259.0251 -156.7136 44.6734 120.1726 -1.0202 -1318.3815 -1137.2934 -402.4283 39.3136 55.4354 10.7067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029911 0.000000 7.340601 4.407696 0.000000 7.128282 2.428127 2.314771 0.000000 9.005629 4.198601 5.442174 3.678136 0.000000 6.549560 2.486504 4.189547 2.471253 2.481767 0.000000 6.883048 1.511146 3.693439 1.461003 2.918976 1.543275 0.000000 5.351534 2.968754 3.761891 2.820353 3.894371 1.548271 2.487407 0.000000 7.888536 3.848188 4.544450 3.105564 1.481655 1.544045 2.543117 2.612637 0.000000 8.252185 2.405173 4.742599 2.471200 2.482117 2.549714 1.533933 3.877706 2.938843 0.000000 5.931836 3.717024 2.451724 2.493128 4.422776 2.549379 2.988564 1.554279 3.096686 4.374255 0.000000 9.293676 3.793975 5.031580 3.097551 1.482952 2.934048 2.531842 4.350945 2.448237 1.541693 4.655174 0.000000 4.119836 2.487020 4.266094 3.285443 4.974090 2.497028 2.852415 1.529716 3.918299 4.289630 2.536596 5.195880 0.000000 6.721204 3.375041 1.264157 1.397014 4.422450 2.936281 2.564495 2.585564 3.451232 3.779185 1.529727 4.157559 3.206922 0.000000 4.623202 1.409019 4.527980 3.098458 5.052064 2.817392 2.473859 2.564567 4.346456 3.700369 3.437914 4.937602 1.422478 3.516527 0.000000 10.269620 5.669599 6.355215 4.893583 1.476271 3.809403 4.343232 5.064326 2.456721 3.810626 5.420963 2.461070 6.294795 5.475454 6.494826 0.000000 2.794870 3.752247 5.086020 4.564400 6.265783 3.795514 4.264438 2.563151 5.112420 5.697867 3.328017 6.590513 1.414852 4.216623 2.437767 7.519867 0.000000 4.107675 2.395900 5.516049 4.289545 6.368647 4.206451 3.755499 3.868974 5.742791 4.791953 4.664196 6.164033 2.467848 4.678093 1.413737 7.828586 2.823616 0.000000 1.827120 4.203028 5.965806 5.424320 7.352351 4.898184 5.096240 3.851137 6.326406 6.441776 4.567563 7.535421 2.442513 5.206786 2.796090 8.682525 1.404864 2.424089 0.000000 2.798984 3.700077 6.174460 5.335316 7.418534 5.086109 4.916926 4.383746 6.612953 6.085821 5.139210 7.376090 2.854068 5.422584 2.447121 8.839247 2.457870 1.409058 1.409383 0.000000 6.491803 2.590745 5.238364 3.386551 2.695383 1.105837 2.135977 2.185213 2.147371 2.786090 3.509191 3.299409 2.714943 3.977179 2.873143 4.016750 3.899368 4.107194 4.864386 4.970849 0.000000 5.331365 3.928080 4.599266 3.867454 4.237392 2.186271 3.460278 1.106491 2.873084 4.715905 2.175986 4.999644 2.158709 3.505971 3.393681 5.220385 2.710136 4.576207 4.081796 4.861351 2.526211 0.000000 7.941929 4.630169 5.318941 4.100988 2.111510 2.171125 3.492035 2.888090 1.106550 3.930865 3.523069 3.396288 4.251389 4.238662 4.908476 2.634834 5.249566 6.270158 6.526730 6.982306 2.452946 2.708278 0.000000 8.184776 4.295896 3.825167 2.872745 2.155311 2.203871 2.872078 2.845048 1.119544 3.376847 2.719116 2.741522 4.253429 2.922882 4.764323 2.784554 5.401884 6.175845 6.663959 7.013768 3.090454 3.180654 1.794181 0.000000 8.232368 2.506424 5.700484 3.391852 2.750584 2.835049 2.145847 4.222421 3.358462 1.102767 5.034310 2.173646 4.453617 4.653071 3.754080 4.068463 5.802171 4.702337 6.438692 5.996317 2.620353 4.942490 4.164054 4.063699 0.000000 8.700696 2.705285 4.799411 2.657082 3.446655 3.504737 2.176334 4.658873 3.931826 1.106832 4.949919 2.194090 4.890961 4.048957 4.089071 4.640278 6.273272 4.991021 6.876320 6.353387 3.803257 5.598964 4.972223 4.181701 1.786645 0.000000 5.324398 4.314635 2.646443 3.291077 5.515240 3.504930 3.879323 2.205144 4.163705 5.338427 1.103476 5.730893 2.699242 2.132252 3.727544 6.502125 3.032297 4.729348 4.188731 4.930144 4.351815 2.611348 4.477334 3.783188 5.965204 5.833829 0.000000 6.780034 4.594447 2.817010 3.099180 4.294871 2.935180 3.607194 2.207816 2.915178 4.791458 1.107094 4.714148 3.489508 2.135733 4.447395 5.024564 4.209887 5.723154 5.526107 6.188023 3.916219 2.439176 3.168699 2.281267 5.494729 5.438180 1.770026 0.000000 9.587799 4.228625 4.400534 2.844600 2.162579 3.361059 2.845623 4.542863 2.740371 2.192781 4.461334 1.120806 5.486279 3.746408 5.315926 2.803795 6.859966 6.569430 7.853297 7.751593 4.006070 5.246087 3.742382 2.556203 3.100840 2.508148 5.510551 4.412200 0.000000 10.233841 4.560637 6.022630 4.090787 2.111476 3.930098 3.482539 5.402334 3.394515 2.171949 5.760063 1.104987 6.177768 5.214502 5.798092 2.634588 7.575457 6.932724 8.457931 8.200583 4.106349 6.012658 4.209598 3.735121 2.475041 2.539213 6.834239 5.797084 1.793714 0.000000 7.798418 2.854569 2.477863 1.025554 4.225552 3.400455 2.132695 3.832110 3.922036 2.646312 3.404762 3.308583 4.136660 2.048553 3.703291 5.368993 5.378585 4.702468 6.090377 5.827812 4.229834 4.890061 4.975660 3.628863 3.635541 2.396380 4.091531 3.965592 2.901041 4.138414 0.000000 10.670038 6.132160 6.025300 4.907230 2.178728 4.254931 4.687639 5.340637 2.797722 4.261122 5.376401 2.807061 6.671403 5.325063 6.943482 1.119067 7.884816 8.316659 9.101746 9.313533 4.703692 5.531980 3.052519 2.661830 4.753614 4.957467 6.432216 4.829810 2.689059 3.055931 5.308798 0.000000 10.246496 6.175547 6.928401 5.561032 2.120547 4.067440 4.924763 5.175061 2.693189 4.592039 5.658705 3.411377 6.455346 5.991963 6.826398 1.104548 7.558356 8.158877 8.766549 9.051766 4.135544 5.095314 2.392895 3.140742 4.713744 5.525919 6.686925 5.176766 3.814110 3.637273 6.167348 1.799110 0.000000 11.074090 6.151727 7.164398 5.554359 2.119441 4.591594 4.919532 5.966746 3.407442 4.063982 6.386970 2.692164 7.083154 6.306405 7.114533 1.104380 8.352173 8.381713 9.439432 9.473915 4.658356 6.178364 3.638651 3.794096 4.178006 4.770561 7.482057 6.062998 3.153687 2.388143 5.895234 1.799044 1.786446 0.000000 2.917676 4.655304 5.343728 5.119129 6.571855 4.184629 4.915865 2.770245 5.282024 6.369413 3.366517 7.070898 2.177668 4.540659 3.434922 7.692459 1.095435 3.918962 2.172479 3.445812 4.348933 2.533544 5.234579 5.490846 6.522089 7.027704 2.910679 4.039079 7.283835 8.091322 6.001665 7.996931 7.610138 8.604641 0.000000 4.980928 2.583060 6.022967 4.640783 6.711503 4.802867 4.076412 4.730173 6.297446 4.829403 5.478703 6.313476 3.448829 5.250694 2.166277 8.187629 3.917232 1.093835 3.425440 2.182173 4.651173 5.510797 6.921101 6.754081 4.658139 4.832233 5.624513 6.531521 6.752342 6.956049 4.851288 8.704066 8.610935 8.621395 5.012626 0.000000 2.931628 4.575003 7.077957 6.292709 8.426772 6.142616 5.889478 5.477127 7.677733 6.969102 6.195072 8.324662 3.947435 6.408512 3.441998 9.861924 3.446823 2.180126 2.180407 1.093399 5.974489 5.932953 8.051986 8.090139 6.820987 7.146533 5.926674 7.252944 8.715966 9.099633 6.693158 10.358275 10.085440 10.455216 4.344982 2.527514 0.000000 0.6468074 0.1742942 0.1699880 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= 231 232 233 233 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 11232 LenP2D= 36783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.75D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 231 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.22317626525 -1300.21043825045 0.012738014806 -1300.44008886409 -0.229650613641 -1300.39894414841 0.041144715674 -1300.56714680351 -0.168202655099 -1300.58007349794 -0.012926694429 -1300.58135984198 -0.001286344040 -1300.58159379858 -0.000233956601 -1300.58161329958 -0.000019501002 -1300.58161598990 -0.000002690319 -1300.58185047162 -0.000234481719 -1300.58185144902 -0.000000977400 -1300.58185124836 0.000000200661 -1300.58185151943 -0.000000271069 -1300.58185153854 -0.000000019107 -1300.58185153970 -0.000000001169 -1300.58185153994 -0.000000000231 -1300.58185153992 0.000000000019 -1300.58185153995 -0.000000000031 -1300.58185154 19 1.296150669503e+03 -6.525624954869e+03 2.191888786711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.49355503e-01 1.25796175e+00 -3.08975289e-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 17 8 8 7 7 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 0.040081408 0.000642995 -0.023350055 0.001504369 0.002267401 0.011745331 -0.023218864 -0.036971783 0.012222299 0.012336213 0.012188306 -0.013182213 0.002912833 0.007370922 -0.001454452 -0.004785064 -0.001902742 0.002523798 -0.029240568 -0.002207798 -0.003178537 -0.014074561 0.056396403 -0.091954703 0.006903356 0.002764490 0.006969027 0.001675168 0.000650913 0.008615008 0.016788739 -0.014569899 0.059928432 0.007679578 0.003498845 0.003568703 -0.011128842 -0.038525341 0.042555687 0.020956176 0.026713117 -0.015282453 0.001192488 -0.009846477 -0.012583373 0.001633336 0.010316339 -0.003632363 0.000914697 -0.001471467 -0.002919241 0.003445311 0.006258846 0.006533596 -0.023209893 0.004264709 0.020195889 0.009820061 0.001821572 0.001840976 0.000609404 -0.000132342 0.003560474 0.002635355 0.003488511 -0.011108635 0.000831344 0.003331298 -0.005629989 -0.005575588 -0.014068876 0.000168608 0.004274718 0.001707625 -0.002821177 -0.002213378 -0.002900825 0.006695496 -0.001647500 -0.009064411 -0.000337350 0.000572391 0.005600894 -0.004167014 -0.007871856 -0.012275744 0.001472064 -0.003234288 0.004899400 -0.000300289 -0.003715310 -0.003211896 0.006139599 -0.009880968 -0.010876640 -0.001094922 0.002450018 0.000118255 -0.005735754 -0.002778199 0.003877882 0.003657285 0.000067339 -0.002972930 -0.005262213 -0.001644640 0.001682195 0.005256420 0.004935218 0.001138253 0.000346040 0.091954703 0.016353692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.64700077539 -1300.64729195078 -0.000291175391 -1300.64729169490 0.000000255889 -1300.64729403691 -0.000002342013 -1300.64760695165 -0.000312914744 -1300.64760713524 -0.000000183585 -1300.64760750191 -0.000000366674 -1300.64760802715 -0.000000525235 -1300.64760806291 -0.000000035764 -1300.64760806846 -0.000000005549 -1300.64760806865 -0.000000000192 -1300.64760806872 -0.000000000072 -1300.64760806870 0.000000000025 -1300.64760807 13 1.295284806241e+03 -6.503492151011e+03 2.181392789767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700772 -18.797085 -18.739984 -14.037047 -14.005007 -10.016408 -10.011641 -9.973534 -9.965476 -9.938589 -9.937909 -9.936023 -9.931496 -9.929761 -9.924270 -9.924129 -9.923056 -9.920506 -9.918444 -9.916242 -9.179777 -7.005534 -6.991746 -6.991547 -0.981628 -0.953082 -0.868086 -0.850100 -0.812228 -0.776993 -0.755838 -0.730253 -0.701158 -0.686955 -0.667757 -0.645160 -0.613427 -0.589710 -0.584454 -0.566519 -0.550294 -0.526515 -0.508785 -0.493653 -0.464859 -0.452367 -0.443377 -0.433575 -0.430191 -0.422529 -0.416736 -0.405308 -0.400603 -0.395709 -0.392729 -0.376448 -0.371156 -0.365502 -0.358423 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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 Cl O O N N 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 -0.016877 -0.241351 -0.222573 -0.370974 -0.035065 -0.273326 0.313778 -0.184222 -0.484172 -0.499933 -0.568275 -0.379693 0.375197 0.111391 0.167588 -0.640797 -0.426617 -0.374885 -0.192847 -0.184218 0.307806 0.207109 0.231376 0.215573 0.249198 0.215933 0.265308 0.259659 0.197738 0.226461 0.307362 0.196148 0.230941 0.232648 0.267030 0.263338 0.254240 0.00000 -10.01641 -10.01164 -9.97353 -9.96548 -9.93859 -9.93791 -9.93602 -9.93150 -9.92976 -9.92427 -9.92413 -9.92306 -9.92051 -9.91844 -9.91624 -9.17978 -7.00553 -6.99175 -6.99155 -0.98163 -0.95308 -0.86809 -0.85010 -0.81223 -0.77699 -0.75584 -0.73025 -0.70116 -0.68695 -0.66776 -0.64516 -0.61343 -0.58971 -0.58445 -0.56652 -0.55029 -0.52652 -0.50879 -0.49365 -0.46486 -0.45237 -0.44338 -0.43358 -0.43019 -0.42253 -0.41674 -0.40531 -0.40060 -0.39571 -0.39273 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 0.74383 1.22403 0.97459 1.01032 1.08709 0.92882 1.78674 1.80137 1.79947 0.22859 0.22794 0.22767 0.71917 0.90009 0.88036 0.66319 0.95903 0.90582 1.13239 0.85924 0.94618 0.92821 0.95510 1.26541 1.19512 0.16042 0.43189 0.37464 1.13252 0.85918 0.97371 0.85875 1.07101 1.06640 1.23825 0.38247 0.25235 0.41575 1.15918 0.83103 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0.90951 0.12707 0.21386 0.19091 1.17434 0.81399 0.74716 0.56866 0.90301 0.80457 0.92235 0.00793 0.23623 0.22515 1.17433 0.81407 0.74912 0.55660 0.90166 0.80701 0.92172 0.02206 0.23917 0.18772 1.17447 0.81398 0.74447 0.66204 0.79191 0.84741 0.90177 -0.02972 0.20990 0.01156 1.17438 0.81409 0.75305 0.53227 0.94107 0.78961 0.88529 0.12628 0.18816 0.00277 0.51138 0.20721 0.51479 0.23335 0.51541 0.26336 0.51216 0.28093 0.50890 0.24139 0.51127 0.27378 0.50771 0.22464 0.50830 0.24066 0.50949 0.29674 0.51578 0.26293 0.49035 0.19241 0.50892 0.29818 0.51311 0.25913 0.51289 0.25957 0.51216 0.22698 0.51086 0.23246 0.51134 0.23076 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 Cl O O N N 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 -0.068109 -0.248605 -0.250395 -0.342987 -0.048129 -0.143472 0.239493 -0.320075 -0.482354 -0.506204 -0.521098 -0.370862 0.413747 0.120242 0.161928 -0.622224 -0.403386 -0.373450 -0.127791 -0.206976 0.281416 0.251859 0.221227 0.206909 0.249714 0.214951 0.267652 0.251040 0.193768 0.221289 0.317240 0.192894 0.227765 0.227543 0.260860 0.256683 0.257896 0.00000 -1.39378371e+00 1.35077832e+00 -4.14013045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5426 3.4333 -1.0523 5.0444 -125.6491 -143.4768 -114.6523 -4.6006 4.8176 5.4780 2.2770 -15.5507 13.2738 -4.6006 4.8176 5.4780 -194.5733 60.2195 31.4319 -17.4291 33.7797 43.7764 -38.2981 1.5278 -2.8963 1.7182 -6570.1285 -1575.1054 -1019.7079 421.9361 196.9102 359.1323 25.8654 31.8140 -38.9492 -1320.3242 -1177.5413 -394.3027 10.0923 13.8155 142.7977 0 -1300.6476081 4.153E-9 8.112E-5 1.6928637,-11.5615876,9.868724,-3.4204653,3.5817546,4.0727694 C01 [X(C15H17Cl1N2O2)] -1.3937837 1.3507783 -0.414013 @ -0.000106579 0.000033253 0.000050898 -0.000067763 -0.000014367 -0.000063484 -0.000009926 -0.000036904 0.000065886 0.000224852 0.000145590 -0.000049314 -0.000073340 0.000124777 0.000005945 -0.000305598 0.000110137 -0.000192496 -0.000126264 -0.000078164 0.000268829 0.000137423 -0.000080656 -0.000019293 0.000206913 -0.000075435 0.000086804 -0.000093538 0.000065540 -0.000101998 0.000019648 -0.000009516 0.000037046 0.000029913 0.000078520 0.000089079 -0.000060434 0.000060506 0.000081397 -0.000092701 -0.000075246 -0.000127732 0.000234023 0.000050403 0.000047645 -0.000006087 0.000033990 -0.000018626 -0.000014128 0.000029085 0.000029497 0.000088457 -0.000048369 -0.000105548 0.000230830 -0.000076548 -0.000116973 -0.000098178 0.000033295 0.000077381 0.000038879 -0.000072172 -0.000000250 -0.000000215 0.000002557 0.000010126 -0.000012707 -0.000012805 -0.000009304 -0.000035850 -0.000029438 -0.000022989 0.000000248 -0.000019793 0.000006958 -0.000037185 0.000015983 0.000045192 -0.000026664 -0.000016168 -0.000016883 0.000014963 -0.000038035 -0.000047596 -0.000021501 -0.000042186 -0.000023895 -0.000012542 -0.000010562 -0.000028312 -0.000022443 0.000010460 0.000015784 -0.000014499 -0.000031779 -0.000010847 0.000010978 -0.000010886 0.000003586 -0.000007240 -0.000010621 -0.000003031 -0.000009492 -0.000031878 -0.000004745 0.000009212 0.000012767 0.000021452 0.000008536 0.000014667 0.000019813 275.6256999999998 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000051047 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-966.inp" -scrdir="/scratch/" chk=000051047-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 000051047 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000389 0.000106 0.046548 0.012604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.503176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.1669789818 242 560 242 77 77 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 37 37 37 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 0 275.6256999999998 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029911 0.000000 7.340600 4.407696 0.000000 7.128282 2.428127 2.314771 0.000000 9.005630 4.198602 5.442174 3.678136 0.000000 6.549560 2.486504 4.189547 2.471254 2.481768 0.000000 6.883049 1.511147 3.693438 1.461003 2.918977 1.543275 0.000000 5.351534 2.968755 3.761891 2.820353 3.894372 1.548271 2.487408 0.000000 7.888536 3.848188 4.544450 3.105564 1.481655 1.544044 2.543117 2.612637 0.000000 8.252185 2.405174 4.742598 2.471200 2.482118 2.549714 1.533933 3.877707 2.938842 0.000000 5.931836 3.717024 2.451724 2.493128 4.422775 2.549379 2.988563 1.554278 3.096686 4.374254 0.000000 9.293676 3.793976 5.031580 3.097551 1.482952 2.934049 2.531842 4.350945 2.448236 1.541693 4.655174 0.000000 4.119836 2.487020 4.266094 3.285443 4.974091 2.497028 2.852415 1.529715 3.918299 4.289630 2.536596 5.195880 0.000000 6.721204 3.375041 1.264157 1.397014 4.422450 2.936281 2.564495 2.585564 3.451232 3.779184 1.529728 4.157559 3.206922 0.000000 4.623202 1.409019 4.527979 3.098457 5.052065 2.817392 2.473859 2.564567 4.346456 3.700368 3.437913 4.937602 1.422477 3.516526 0.000000 10.269620 5.669599 6.355215 4.893583 1.476270 3.809403 4.343232 5.064326 2.456721 3.810626 5.420962 2.461069 6.294795 5.475454 6.494825 0.000000 2.794870 3.752247 5.086020 4.564400 6.265783 3.795514 4.264438 2.563151 5.112420 5.697866 3.328017 6.590513 1.414852 4.216623 2.437767 7.519867 0.000000 4.107675 2.395900 5.516048 4.289545 6.368648 4.206451 3.755499 3.868974 5.742791 4.791953 4.664196 6.164033 2.467848 4.678093 1.413737 7.828586 2.823616 0.000000 1.827121 4.203027 5.965805 5.424320 7.352351 4.898183 5.096240 3.851137 6.326405 6.441775 4.567563 7.535421 2.442513 5.206786 2.796089 8.682525 1.404865 2.424089 0.000000 2.798984 3.700077 6.174459 5.335315 7.418534 5.086109 4.916926 4.383746 6.612952 6.085821 5.139210 7.376091 2.854068 5.422584 2.447121 8.839246 2.457870 1.409059 1.409383 0.000000 6.491803 2.590745 5.238364 3.386551 2.695383 1.105837 2.135977 2.185213 2.147370 2.786090 3.509190 3.299408 2.714943 3.977179 2.873143 4.016749 3.899368 4.107194 4.864386 4.970850 0.000000 5.331365 3.928080 4.599265 3.867453 4.237392 2.186270 3.460278 1.106490 2.873084 4.715904 2.175986 4.999644 2.158709 3.505971 3.393680 5.220385 2.710136 4.576207 4.081796 4.861351 2.526211 0.000000 7.941929 4.630170 5.318942 4.100988 2.111510 2.171125 3.492035 2.888091 1.106550 3.930866 3.523069 3.396287 4.251389 4.238663 4.908477 2.634833 5.249566 6.270158 6.526731 6.982307 2.452947 2.708279 0.000000 8.184775 4.295896 3.825167 2.872745 2.155312 2.203871 2.872078 2.845048 1.119545 3.376847 2.719115 2.741522 4.253428 2.922882 4.764323 2.784554 5.401884 6.175845 6.663958 7.013768 3.090454 3.180653 1.794181 0.000000 8.232368 2.506425 5.700484 3.391852 2.750584 2.835049 2.145847 4.222421 3.358462 1.102767 5.034310 2.173647 4.453617 4.653072 3.754080 4.068462 5.802171 4.702337 6.438692 5.996318 2.620353 4.942490 4.164054 4.063699 0.000000 8.700696 2.705285 4.799411 2.657082 3.446655 3.504737 2.176334 4.658873 3.931825 1.106832 4.949918 2.194090 4.890960 4.048956 4.089071 4.640277 6.273272 4.991020 6.876319 6.353387 3.803257 5.598963 4.972223 4.181700 1.786644 0.000000 5.324398 4.314636 2.646442 3.291077 5.515240 3.504931 3.879323 2.205144 4.163706 5.338427 1.103477 5.730893 2.699242 2.132252 3.727543 6.502125 3.032297 4.729347 4.188730 4.930144 4.351816 2.611349 4.477334 3.783188 5.965205 5.833829 0.000000 6.780034 4.594448 2.817010 3.099180 4.294871 2.935180 3.607194 2.207816 2.915179 4.791458 1.107094 4.714148 3.489508 2.135733 4.447395 5.024564 4.209887 5.723154 5.526107 6.188023 3.916218 2.439175 3.168699 2.281267 5.494729 5.438180 1.770026 0.000000 9.587800 4.228626 4.400535 2.844601 2.162579 3.361060 2.845624 4.542863 2.740371 2.192781 4.461334 1.120807 5.486279 3.746408 5.315926 2.803795 6.859966 6.569431 7.853298 7.751594 4.006070 5.246087 3.742382 2.556204 3.100840 2.508149 5.510551 4.412200 0.000000 10.233840 4.560637 6.022630 4.090787 2.111475 3.930098 3.482539 5.402334 3.394515 2.171949 5.760062 1.104987 6.177768 5.214502 5.798092 2.634588 7.575457 6.932724 8.457930 8.200583 4.106349 6.012658 4.209597 3.735121 2.475041 2.539213 6.834239 5.797084 1.793714 0.000000 7.798419 2.854570 2.477863 1.025555 4.225552 3.400455 2.132694 3.832110 3.922035 2.646311 3.404762 3.308583 4.136661 2.048553 3.703291 5.368992 5.378585 4.702468 6.090377 5.827812 4.229834 4.890061 4.975660 3.628862 3.635541 2.396379 4.091531 3.965592 2.901041 4.138413 0.000000 10.670039 6.132161 6.025301 4.907231 2.178728 4.254931 4.687640 5.340637 2.797723 4.261123 5.376401 2.807062 6.671403 5.325064 6.943482 1.119067 7.884816 8.316660 9.101747 9.313534 4.703693 5.531980 3.052518 2.661831 4.753615 4.957468 6.432217 4.829810 2.689059 3.055931 5.308798 0.000000 10.246496 6.175548 6.928401 5.561032 2.120547 4.067440 4.924763 5.175061 2.693189 4.592040 5.658704 3.411377 6.455346 5.991963 6.826399 1.104548 7.558356 8.158878 8.766549 9.051766 4.135544 5.095315 2.392895 3.140743 4.713744 5.525919 6.686925 5.176766 3.814110 3.637273 6.167348 1.799109 0.000000 11.074090 6.151726 7.164397 5.554359 2.119441 4.591594 4.919532 5.966746 3.407442 4.063982 6.386969 2.692163 7.083154 6.306405 7.114533 1.104380 8.352172 8.381712 9.439432 9.473915 4.658355 6.178364 3.638650 3.794096 4.178005 4.770560 7.482057 6.062998 3.153686 2.388142 5.895233 1.799044 1.786446 0.000000 2.917677 4.655304 5.343727 5.119129 6.571855 4.184628 4.915864 2.770244 5.282023 6.369413 3.366517 7.070897 2.177668 4.540659 3.434922 7.692458 1.095435 3.918962 2.172480 3.445812 4.348932 2.533543 5.234579 5.490845 6.522089 7.027703 2.910679 4.039079 7.283835 8.091322 6.001665 7.996931 7.610137 8.604640 0.000000 4.980929 2.583059 6.022967 4.640782 6.711503 4.802867 4.076412 4.730173 6.297445 4.829403 5.478702 6.313476 3.448829 5.250694 2.166277 8.187628 3.917233 1.093835 3.425440 2.182173 4.651173 5.510796 6.921101 6.754080 4.658139 4.832232 5.624513 6.531521 6.752342 6.956048 4.851288 8.704067 8.610935 8.621394 5.012626 0.000000 2.931629 4.575003 7.077957 6.292709 8.426772 6.142616 5.889478 5.477126 7.677732 6.969102 6.195072 8.324662 3.947435 6.408512 3.441998 9.861924 3.446824 2.180125 2.180407 1.093399 5.974489 5.932953 8.051986 8.090139 6.820987 7.146532 5.926674 7.252944 8.715966 9.099632 6.693159 10.358276 10.085440 10.455215 4.344982 2.527514 0.000000 C15H17ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:16,20,18,10,12,17,11,9,19,8,13,6,15,14,7,1,4,5,3,2/CRV:2.3,3.3,6.3,9.3,11.3,13.3,14.3,19.1/rA:37ClOO1NNCCCCCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s6;s5s6;s7;s8;s5s10;s8;s3s4s11;s2s13;s5;s13;s15;s1s17;s18s19;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6468074 0.1742942 0.1699880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 11232 LenP2D= 36783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.75D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.30532371843 -1300.25962655561 0.045697162825 -1300.49532806600 -0.235701510393 -1300.53932613881 -0.043998072812 -1300.64417130419 -0.104845165371 -1300.64619542652 -0.002024122333 -1300.64710116580 -0.000905739279 -1300.64728083734 -0.000179671546 -1300.64728636491 -0.000005527563 -1300.64763200043 -0.000345635524 -1300.64763484513 -0.000002844703 -1300.64763369927 0.000001145859 -1300.64763523966 -0.000001540391 -1300.64763528116 -0.000000041498 -1300.64763528534 -0.000000004176 -1300.64763528590 -0.000000000557 -1300.64763528592 -0.000000000021 -1300.64763528594 -0.000000000021 -1300.64763529 18 1.295284927059e+03 -6.503492843249e+03 2.181393301922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 820000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.36D+02 6.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 8.38D+01 1.95D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.67D-01 1.54D-01. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.92D-04 3.06D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.29D-07 1.95D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.79D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.496 -1.864 156.282 6.316 -17.344 148.261 379.171 -11.727 305.817 24.765 -48.785 275.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5466.200S 2017-05-16T07:48:33.000+02:00 -100.70076 -18.79707 -18.73998 -14.03702 -14.00502 -10.01641 -10.01164 -9.97352 -9.96547 -9.93859 -9.93792 -9.93602 -9.93149 -9.92976 -9.92426 -9.92412 -9.92305 -9.92051 -9.91843 -9.91624 -9.17977 -7.00553 -6.99174 -6.99154 -0.98162 -0.95308 -0.86808 -0.85010 -0.81222 -0.77699 -0.75583 -0.73025 -0.70115 -0.68696 -0.66775 -0.64516 -0.61343 -0.58971 -0.58445 -0.56651 -0.55029 -0.52651 -0.50878 -0.49365 -0.46486 -0.45236 -0.44337 -0.43357 -0.43019 -0.42253 -0.41673 -0.40530 -0.40060 -0.39571 -0.39273 -0.37644 -0.37116 -0.36549 -0.35842 -0.35367 -0.34675 -0.34205 -0.33657 -0.32738 -0.32580 -0.32326 -0.32038 -0.31197 -0.29722 -0.28253 -0.26718 -0.26438 -0.23951 -0.23467 -0.20960 -0.19777 -0.17938 -0.05527 -0.04385 -0.03245 -0.01439 0.04057 0.05464 0.06966 0.07826 0.08099 0.08594 0.08898 0.09377 0.10304 0.10489 0.11190 0.12503 0.12838 0.13532 0.13653 0.14160 0.14471 0.15138 0.15353 0.15613 0.15964 0.16426 0.17326 0.18145 0.18286 0.18987 0.19603 0.20483 0.21009 0.21414 0.22008 0.23242 0.23310 0.24020 0.24927 0.25325 0.26493 0.27284 0.28162 0.28419 0.29523 0.30805 0.31176 0.31563 0.32195 0.33041 0.33483 0.34116 0.34536 0.35508 0.35953 0.36383 0.36696 0.37593 0.38015 0.38745 0.39194 0.39566 0.40190 0.40902 0.41791 0.42711 0.43021 0.44849 0.45207 0.45810 0.46994 0.47214 0.48713 0.49162 0.50450 0.52433 0.53122 0.53515 0.54663 0.56161 0.56614 0.58031 0.58410 0.61263 0.62451 0.64649 0.65061 0.68055 0.68754 0.70269 0.71953 0.74494 0.74994 0.77004 0.77188 0.77590 0.80902 0.82278 0.83832 0.85023 0.86050 0.88108 0.89229 0.89795 0.92905 0.93022 0.94530 0.95243 0.95792 0.98341 0.99900 0.99988 1.01444 1.02777 1.04085 1.05843 1.06967 1.06989 1.09641 1.11511 1.12052 1.13400 1.14667 1.14932 1.15353 1.17125 1.18091 1.18936 1.21914 1.23557 1.27171 1.33559 1.37221 1.39568 1.42969 1.46239 1.47356 1.54287 1.58199 1.71731 1.85013 5.87848 5.90926 5.91357 8.82157 22.30594 22.42490 22.47980 22.51465 22.56068 22.56822 22.58806 22.60380 22.62426 22.65162 22.65552 22.67215 22.68999 22.70770 22.77636 31.51061 31.53558 41.55988 41.59415 217.72480 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 Cl O O N N 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 -0.068067 -0.248724 -0.250343 -0.342768 -0.048152 -0.142908 0.238769 -0.320469 -0.482457 -0.506055 -0.521027 -0.370900 0.413590 0.120140 0.162458 -0.622163 -0.403239 -0.373443 -0.127961 -0.206896 0.281377 0.251886 0.221193 0.206964 0.249725 0.214936 0.267653 0.251093 0.193802 0.221298 0.317210 0.192874 0.227764 0.227528 0.260804 0.256664 0.257841 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 Cl O O N N C C C C C C C C C C C C C C C -0.068067 -0.248724 -0.250343 -0.025558 -0.048152 0.138469 0.238769 -0.068582 -0.054299 -0.041393 -0.002281 0.044200 0.413590 0.120140 0.162458 0.026002 -0.142434 -0.116779 -0.127961 0.050945 0.00000 1.59331296e+00 -8.38258607e-01 -8.34420623e-01 2.46495802e+02 -1.86423079e+00 1.56282234e+02 6.31598361e+00 -1.73443033e+01 1.48260968e+02 -3.2714 -0.0019 -0.0012 0.0004 0.7283 11.6982 41.6651 65.1037 82.8158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5865 65.0790 82.7893 129.2897 139.7246 146.2581 166.6418 214.6084 225.7219 242.0207 254.9287 280.9998 306.6166 332.0888 339.9785 365.4328 373.8591 381.9397 411.8085 449.2906 472.4347 481.5171 498.3414 504.3634 531.6895 551.9240 572.7315 591.9508 637.8950 671.6813 693.1854 712.7645 729.4707 747.1269 770.0631 814.5089 818.4726 826.7861 867.8479 877.2098 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