Gaussian 09 GINC-KIMIK2035 CBGUSER 000236670 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 265.67389999999983 0 1 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19643.inp" -scrdir="/scratch/" chk=000236670.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000236670 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 10 5 9 7 7 8 20 6 7 19 10 11 9 12 13 16 17 21 14 22 15 23 15 24 25 18 26 18 27 28 1.7278 1.8238 1.7471 1.2136 1.4184 1.4213 1.0268 1.4946 1.5164 1.1249 1.4045 1.4074 1.4071 1.4095 1.3947 1.3977 1.396 1.0932 1.395 1.0877 1.3976 1.092 1.4009 1.0909 1.0883 1.3966 1.0904 1.399 1.0899 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 2 2 2 6 6 7 5 5 10 3 3 4 4 4 9 2 2 8 1 1 6 6 6 17 8 8 14 9 9 15 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 2 4 4 4 5 5 5 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 18 18 18 9 8 20 20 6 7 19 7 19 19 10 11 11 4 5 5 9 12 12 8 13 13 6 16 16 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 100.1402 126.5748 116.069 117.2441 104.645 107.7713 110.1238 114.7313 112.0321 107.4189 121.8923 120.3585 117.7393 117.0805 126.1507 116.6795 120.8206 119.5737 119.6032 119.5419 119.6475 120.7473 120.7554 117.2575 121.987 120.8158 119.5675 119.6084 119.2356 120.617 120.1474 119.4896 120.3815 120.1288 120.8594 119.4635 119.6769 120.0604 119.9543 119.985 119.21 120.2571 120.5327 120.3253 119.6922 119.9822 119.9215 119.8976 120.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 8 8 20 20 7 7 20 20 2 2 7 7 19 19 2 2 6 6 19 19 5 5 11 11 5 5 10 10 4 4 12 12 4 4 9 9 2 2 8 8 1 1 6 6 6 6 21 21 8 8 22 22 9 9 23 23 12 12 24 24 10 10 26 26 11 11 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 7 19 8 13 3 5 3 5 9 12 9 12 10 11 10 11 10 11 3 4 3 4 3 4 1 16 1 16 17 21 17 21 2 13 2 13 14 22 14 22 15 23 15 23 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 28 -179.0392 -56.5027 60.3846 35.8928 -146.9762 171.5998 -11.6204 -4.4226 172.3572 -15.6794 164.9049 160.3018 -19.114 -102.5925 76.2362 139.5229 -41.6483 16.7065 -164.4647 -134.6286 48.9226 -18.5284 165.0228 106.7374 -69.7114 -1.639 178.4877 179.5029 -0.3704 -178.579 2.475 0.2974 -178.6485 -2.7152 -179.8139 176.7004 -0.3984 179.2335 -0.8201 -0.1894 179.757 -176.3264 3.5526 0.7693 -179.3517 -179.7203 0.1814 0.1572 -179.9411 -0.0167 -179.8016 178.9288 -0.8561 0.4037 -179.7643 -179.5429 0.2891 -0.5532 179.6377 179.5676 -0.2415 -0.0329 179.7761 -179.8645 -0.0555 0.1365 179.9584 -179.7649 0.057 -0.2058 179.9728 179.5784 -0.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8171 LenP2D= 26209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00686 0.00906 0.01347 0.01484 0.01623 0.01758 0.01868 0.01906 0.02038 0.02053 0.02070 0.02081 0.02098 0.02103 0.02106 0.02115 0.02123 0.02125 0.02126 0.02128 0.02134 0.02141 0.03470 0.04944 0.05832 0.09183 0.15086 0.15982 0.15999 0.16000 0.16000 0.16000 0.16002 0.16020 0.16038 0.16170 0.17888 0.19650 0.21981 0.22002 0.22501 0.22567 0.22828 0.23921 0.24014 0.24640 0.25008 0.25611 0.26721 0.28406 0.30959 0.31206 0.32189 0.34209 0.34592 0.34713 0.34778 0.34831 0.34861 0.35016 0.35099 0.36086 0.39662 0.41258 0.41504 0.41578 0.42018 0.42582 0.43512 0.44643 0.45149 0.45513 0.45940 0.46065 0.46269 0.46393 0.49497 0.92697 RFO step: Lambda=-7.51810710D-07. 1 2 3 0.00181089 0.00000190 0.00000000 0.00000220 0.00000194 0.00000194 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 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 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 3.46769 3.64826 3.45544 2.38857 2.64031 2.68461 1.93639 2.84616 2.90440 2.08758 2.67645 2.68578 2.68794 2.67985 2.66833 2.65964 2.66244 2.06673 2.66376 2.07248 2.66934 2.06925 2.67339 2.06901 2.06842 2.66888 2.06612 2.67137 2.06865 2.06941 1.67186 2.24488 1.98563 2.05253 1.89529 1.89193 1.82750 2.01312 1.93002 1.89651 2.12914 2.11217 2.04132 2.10076 2.16767 2.01330 2.11136 2.08695 2.08372 2.08657 2.10118 2.09454 2.09791 2.04228 2.14300 2.11817 2.06993 2.09493 2.10026 2.08407 2.09885 2.09982 2.08335 2.10002 2.09695 2.08801 2.09818 2.09081 2.09133 2.10099 2.07528 2.09581 2.11209 2.09598 2.09073 2.09646 2.09261 2.08599 2.10459 3.07256 -1.01144 1.01047 0.61185 -2.57533 3.08153 -0.11563 -0.07895 3.00708 -0.40580 2.78781 2.75530 -0.33428 -1.77061 1.33408 2.38577 -0.79273 0.22534 -2.95316 -2.33690 0.86266 -0.20828 2.99128 1.96967 -1.11395 -0.03104 3.11111 -3.13715 0.00500 -3.10809 0.05262 -0.00161 -3.12409 0.00704 -3.08915 3.09671 0.00053 3.07296 -0.06742 -0.01746 3.12536 -3.07815 0.06147 0.01765 -3.12591 3.13707 -0.00285 -0.00506 3.13821 -0.00159 -3.13726 3.12061 -0.01505 0.01628 -3.13455 -3.12654 0.00581 -0.01891 3.13353 3.12466 -0.00607 0.00194 3.13262 -3.13036 0.00032 0.00161 -3.14114 3.14151 -0.00124 0.00161 -3.13881 3.13725 -0.00317 -0.00016 0.00016 -0.00009 -0.00009 0.00010 -0.00005 0.00001 0.00018 0.00019 -0.00005 0.00004 0.00006 0.00008 0.00001 0.00012 0.00010 0.00006 -0.00003 0.00008 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 0.00003 0.00006 0.00002 0.00001 0.00003 0.00012 -0.00012 0.00000 0.00000 -0.00003 -0.00001 0.00008 -0.00004 -0.00002 -0.00015 0.00011 0.00004 -0.00002 0.00013 -0.00011 -0.00004 0.00001 0.00004 0.00004 0.00005 -0.00008 -0.00002 0.00011 -0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00077 -0.00032 -0.00064 -0.00033 0.00049 0.00005 -0.00004 0.00006 0.00007 -0.00005 0.00006 0.00000 0.00008 0.00000 0.00004 0.00010 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00042 0.00006 -0.00002 -0.00002 -0.00020 -0.00018 0.00054 0.00016 -0.00020 -0.00009 -0.00013 0.00000 0.00012 -0.00025 0.00037 -0.00013 -0.00001 -0.00010 0.00011 0.00001 0.00006 -0.00007 0.00005 0.00014 -0.00019 -0.00004 0.00012 -0.00008 -0.00011 0.00014 -0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00001 0.00006 -0.00007 0.00012 -0.00005 -0.00008 0.00003 -0.00003 0.00000 -0.00004 0.00007 -0.00003 0.00012 0.00007 0.00017 -0.00024 -0.00024 -0.00090 -0.00118 0.00055 0.00028 0.00100 0.00102 -0.00051 -0.00048 -0.00024 -0.00053 0.00004 -0.00025 0.00019 -0.00010 0.00007 0.00039 -0.00021 0.00010 -0.00043 -0.00011 -0.00018 -0.00016 0.00010 0.00012 0.00016 0.00011 -0.00012 -0.00017 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 0.00024 -0.00007 0.00027 0.00016 0.00001 0.00016 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00005 0.00009 0.00010 0.00018 0.00009 -0.00016 -0.00025 -0.00005 0.00001 0.00011 0.00016 -0.00013 -0.00018 -0.00004 -0.00009 -0.00005 0.00005 -0.00008 0.00002 0.00005 -0.00005 0.00004 -0.00006 -0.00015 0.00106 -0.00015 0.00000 0.00000 -0.00008 0.00002 0.00025 0.00022 -0.00013 0.00008 0.00012 0.00017 0.00001 0.00022 0.00012 0.00010 -0.00006 0.00017 0.00001 0.00003 0.00006 0.00002 0.00003 0.00004 0.00003 0.00006 0.00009 0.00004 0.00002 -0.00038 0.00032 -0.00052 0.00023 0.00033 -0.00066 -0.00076 0.00038 0.00034 0.00024 -0.00028 0.00019 0.00009 0.00029 0.00041 -0.00069 -0.00015 0.00010 0.00006 0.00010 0.00018 -0.00028 0.00001 0.00025 -0.00026 0.00008 -0.00009 0.00001 0.00013 -0.00016 0.00003 0.00023 -0.00016 -0.00007 -0.00012 0.00015 -0.00002 -0.00002 0.00002 0.00000 0.00022 -0.00021 0.00000 -0.00012 0.00009 0.00003 -0.00001 0.00002 0.00000 -0.00148 -0.00122 -0.00162 -0.00001 -0.00001 -0.00245 -0.00224 -0.00038 -0.00018 0.00075 0.00046 -0.00137 -0.00167 -0.00061 -0.00055 -0.00026 -0.00020 -0.00116 -0.00110 0.00240 0.00219 0.00259 0.00238 0.00351 0.00330 0.00011 0.00016 0.00006 0.00010 -0.00011 -0.00022 -0.00006 -0.00018 0.00025 0.00024 0.00055 0.00054 0.00022 -0.00046 -0.00007 -0.00075 -0.00052 -0.00007 -0.00052 -0.00006 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00007 0.00006 0.00005 -0.00044 -0.00021 0.00025 0.00048 0.00001 0.00026 -0.00045 -0.00019 0.00047 0.00021 0.00023 -0.00002 -0.00010 0.00007 -0.00010 0.00006 0.00014 -0.00003 0.00015 -0.00001 -0.00092 0.00074 -0.00080 -0.00033 0.00049 -0.00002 -0.00002 0.00031 0.00029 -0.00018 0.00014 0.00012 0.00025 0.00002 0.00026 0.00023 0.00008 -0.00006 0.00015 0.00000 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00002 0.00008 0.00012 0.00005 0.00002 0.00004 0.00039 -0.00054 0.00020 0.00013 -0.00083 -0.00022 0.00054 0.00014 0.00016 -0.00041 0.00019 0.00021 0.00004 0.00078 -0.00082 -0.00016 -0.00001 0.00018 0.00012 0.00024 -0.00035 0.00006 0.00038 -0.00045 0.00004 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00023 -0.00014 -0.00008 -0.00005 0.00012 -0.00007 -0.00002 0.00008 -0.00007 0.00034 -0.00026 -0.00008 -0.00010 0.00006 0.00003 -0.00005 0.00008 -0.00003 -0.00135 -0.00115 -0.00146 -0.00024 -0.00025 -0.00335 -0.00342 0.00017 0.00010 0.00175 0.00148 -0.00188 -0.00215 -0.00084 -0.00108 -0.00022 -0.00046 -0.00096 -0.00119 0.00248 0.00258 0.00237 0.00248 0.00308 0.00319 -0.00007 0.00000 0.00016 0.00022 0.00005 -0.00011 -0.00018 -0.00034 0.00018 0.00018 0.00045 0.00044 0.00012 -0.00022 -0.00014 -0.00048 -0.00036 -0.00006 -0.00036 -0.00006 0.00000 0.00004 -0.00006 -0.00002 -0.00002 -0.00002 0.00015 0.00014 -0.00025 -0.00012 0.00009 0.00023 -0.00004 0.00027 -0.00034 -0.00003 0.00034 0.00003 0.00020 -0.00011 -0.00015 0.00012 -0.00018 0.00008 0.00018 -0.00008 0.00019 -0.00008 3.46677 3.64900 3.45464 2.38824 2.64080 2.68458 1.93636 2.84647 2.90468 2.08741 2.67659 2.68590 2.68819 2.67987 2.66859 2.65987 2.66252 2.06667 2.66391 2.07248 2.66938 2.06930 2.67343 2.06906 2.06846 2.66886 2.06620 2.67149 2.06869 2.06943 1.67190 2.24527 1.98509 2.05273 1.89542 1.89109 1.82728 2.01366 1.93016 1.89667 2.12873 2.11236 2.04154 2.10080 2.16844 2.01248 2.11121 2.08694 2.08389 2.08668 2.10142 2.09419 2.09797 2.04266 2.14255 2.11821 2.06996 2.09487 2.10029 2.08404 2.09886 2.10004 2.08321 2.09993 2.09690 2.08814 2.09811 2.09080 2.09141 2.10092 2.07562 2.09555 2.11201 2.09588 2.09080 2.09649 2.09256 2.08607 2.10456 3.07121 -1.01260 1.00901 0.61161 -2.57558 3.07818 -0.11905 -0.07878 3.00717 -0.40404 2.78929 2.75342 -0.33643 -1.77145 1.33301 2.38554 -0.79318 0.22437 -2.95435 -2.33443 0.86524 -0.20591 2.99376 1.97275 -1.11076 -0.03110 3.11111 -3.13699 0.00522 -3.10804 0.05251 -0.00179 -3.12443 0.00722 -3.08897 3.09716 0.00097 3.07308 -0.06764 -0.01759 3.12488 -3.07852 0.06141 0.01729 -3.12597 3.13707 -0.00281 -0.00512 3.13818 -0.00161 -3.13728 3.12076 -0.01491 0.01603 -3.13466 -3.12645 0.00605 -0.01895 3.13380 3.12433 -0.00611 0.00228 3.13265 -3.13016 0.00021 0.00147 -3.14102 3.14133 -0.00116 0.00179 -3.13890 3.13744 -0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000050 0.007650 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032505e-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 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 10 5 9 7 7 8 20 6 7 19 10 11 9 12 13 16 17 21 14 22 15 23 15 24 25 18 26 18 27 28 1.835 1.9306 1.8285 1.264 1.3972 1.4206 1.0247 1.5061 1.5369 1.1047 1.4163 1.4213 1.4224 1.4181 1.412 1.4074 1.4089 1.0937 1.4096 1.0967 1.4126 1.095 1.4147 1.0949 1.0946 1.4123 1.0933 1.4136 1.0947 1.0951 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 5 7 7 8 2 2 2 6 6 7 5 5 10 3 3 4 4 4 9 2 2 8 1 1 6 6 6 17 8 8 14 9 9 15 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 2 4 4 4 5 5 5 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 18 18 18 9 8 20 20 6 7 19 7 19 19 10 11 11 4 5 5 9 12 12 8 13 13 6 16 16 17 21 21 14 22 22 15 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 95.7905 128.6223 113.7683 117.6011 108.5923 108.3994 104.7079 115.3435 110.582 108.6621 121.9908 121.0182 116.9592 120.3648 124.1981 115.3537 120.9723 119.5732 119.3882 119.5516 120.3887 120.0082 120.2014 117.014 122.7847 121.3621 118.5981 120.0308 120.3363 119.4083 120.2554 120.3107 119.3671 120.3222 120.1466 119.6344 120.2169 119.7948 119.8243 120.3779 118.9049 120.0809 121.014 120.0908 119.7902 120.1181 119.8977 119.5182 120.5841 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 9 9 5 5 8 8 20 20 7 7 20 20 2 2 7 7 19 19 2 2 6 6 19 19 5 5 11 11 5 5 10 10 4 4 12 12 4 4 9 9 2 2 8 8 1 1 6 6 6 6 21 21 8 8 22 22 9 9 23 23 12 12 24 24 10 10 26 26 11 11 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 6 7 19 8 13 3 5 3 5 9 12 9 12 10 11 10 11 10 11 3 4 3 4 3 4 1 16 1 16 17 21 17 21 2 13 2 13 14 22 14 22 15 23 15 23 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 176.0447 -57.9513 57.8955 35.0563 -147.5554 176.5587 -6.6251 -4.5234 172.2927 -23.2504 159.7297 157.8671 -19.1528 -101.4483 76.4373 136.6944 -45.42 12.9108 -169.2036 -133.8947 49.4268 -11.9338 171.3877 112.8538 -63.8247 -1.7782 178.2537 -179.7453 0.2867 -178.0804 3.015 -0.0923 -178.9969 0.4032 -176.9952 177.4285 0.0302 176.0674 -3.8626 -1.0001 179.0699 -176.3653 3.5221 1.0111 -179.1016 179.7411 -0.163 -0.2899 179.806 -0.0912 -179.7516 178.7979 -0.8625 0.9328 -179.5962 -179.1378 0.3332 -1.0836 179.5383 179.0301 -0.348 0.1113 179.4859 -179.3565 0.0181 0.0923 -179.9742 179.9955 -0.071 0.092 -179.8408 179.7513 -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 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 0 265.67389999999983 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052317 0.000000 4.948873 3.761116 0.000000 5.353768 3.012268 2.247637 0.000000 3.085456 1.823757 2.437940 2.498606 0.000000 2.727595 2.634030 2.906268 3.807051 1.494569 0.000000 4.391885 2.704426 1.213561 1.418413 1.516442 2.535688 0.000000 5.584463 2.730604 3.584709 1.421253 2.964626 4.405202 2.536596 0.000000 5.059695 1.747068 4.184054 2.459469 2.738659 4.039514 3.005252 1.407065 0.000000 1.727828 3.567959 4.083116 4.979682 2.534605 1.404463 3.749716 5.462086 4.968906 0.000000 4.014582 3.268216 2.966247 4.279647 2.518039 1.407353 2.989869 5.036679 4.748615 2.406897 0.000000 6.745019 4.039894 4.688474 2.446187 4.324200 5.789309 3.777616 1.409452 2.434284 6.795838 6.428517 0.000000 5.835436 2.721786 5.576486 3.737017 3.993524 5.204994 4.394513 2.435503 1.394713 5.966458 5.951182 2.816512 0.000000 7.339277 4.531509 5.955852 3.716930 5.199841 6.645065 4.944869 2.419352 2.785870 7.547698 7.350167 1.395026 2.424254 0.000000 6.946179 4.019451 6.331176 4.223317 5.073147 6.406583 5.198603 2.802106 2.411937 7.196594 7.153942 2.431739 1.397559 1.400876 0.000000 2.674101 4.703500 5.025381 6.219483 3.825443 2.450631 4.909620 6.772043 6.241632 1.397650 2.800545 8.132809 7.209162 8.888659 8.488990 0.000000 4.503655 4.471057 4.154093 5.663971 3.804471 2.437698 4.344509 6.425473 6.060340 2.776561 1.395999 7.821176 7.191107 8.715657 8.447848 2.420150 0.000000 3.978690 5.071939 5.050363 6.502972 4.317655 2.823341 5.145840 7.180364 6.704616 2.410224 2.424525 8.579547 7.746578 9.406571 9.046137 1.396624 1.399031 0.000000 2.555641 2.450145 3.052580 2.831135 1.124915 2.181866 2.141576 3.109759 2.936004 2.682414 3.450757 4.297719 4.025063 5.096505 4.990659 4.074079 4.610689 4.861345 0.000000 6.220790 3.996546 2.428480 1.026772 3.415995 4.611014 2.084751 2.100073 3.345755 5.805670 4.924881 2.629346 4.518413 4.007604 4.777827 6.992215 6.269009 7.186453 3.726432 0.000000 4.892088 3.256034 2.569849 3.831568 2.723732 2.166578 2.702189 4.663493 4.534511 3.402212 1.093192 6.003576 5.782225 6.981373 6.894309 3.893570 2.156821 3.411681 3.794901 4.350741 0.000000 7.361702 4.904924 4.773922 2.681730 4.905234 6.349932 4.078259 2.175107 3.424998 7.388415 6.925563 1.087666 3.904135 2.157126 3.415774 8.715225 8.318766 9.123104 4.860550 2.448088 6.435235 0.000000 5.819392 2.870624 6.239381 4.619997 4.377460 5.375052 5.055229 3.425989 2.162910 5.980973 6.118647 3.908471 1.091981 3.414801 2.162785 7.124903 7.236458 7.684110 4.425318 5.471740 6.061789 4.996072 0.000000 8.317858 5.622226 6.840140 4.595557 6.240417 7.701517 5.895457 3.408192 3.876796 8.594313 8.402768 2.152532 3.410237 1.090942 2.160077 9.947223 9.776687 10.477923 6.084969 4.715787 8.001884 2.477902 4.312268 0.000000 7.691401 4.878685 7.409873 5.311615 6.048164 7.329696 6.266554 3.890415 3.399473 8.037698 8.092223 3.414353 2.157894 2.161204 1.088321 9.302671 9.345761 9.894210 5.922955 5.848457 7.862467 4.309238 2.489087 2.484929 0.000000 2.802133 5.547742 5.988514 7.126256 4.696621 3.433966 5.848036 7.615728 7.036862 2.162957 3.890956 8.941051 7.910567 9.636473 9.183193 1.090443 3.412408 2.164954 4.754108 7.915208 4.983977 9.538475 7.753734 10.681309 9.943112 0.000000 5.593504 5.200933 4.653118 6.253514 4.672028 3.421235 4.993946 7.068122 6.756406 3.866465 2.155015 8.439149 7.889377 9.359139 9.123842 3.407847 1.089921 2.160840 5.565110 6.756468 2.476037 8.893147 7.943599 10.405590 10.023491 4.313992 0.000000 4.831617 6.102018 6.028951 7.567952 5.407247 3.912969 6.203014 8.259843 7.762898 3.399880 3.411833 9.661280 8.773478 10.480935 10.091300 2.157532 2.162714 1.089630 5.931668 8.223583 4.309719 10.200449 8.657040 11.555316 10.918018 2.493736 2.491492 0.000000 0.7405607 0.2161564 0.1964545 -9.96643 -9.96632 -9.95932 -9.94124 -9.93522 -9.91916 -9.91796 -9.91757 -9.91597 -9.91493 -9.91447 -9.91151 -9.91045 -9.19504 -7.70598 -7.02016 -7.00693 -7.00649 -5.72915 -5.72368 -5.71466 -0.99740 -0.87980 -0.84114 -0.79890 -0.78475 -0.76925 -0.72011 -0.69215 -0.68054 -0.66870 -0.62461 -0.59003 -0.57764 -0.56512 -0.54483 -0.51093 -0.50427 -0.47408 -0.46307 -0.45405 -0.43440 -0.42199 -0.41475 -0.41059 -0.40311 -0.39310 -0.38723 -0.38131 -0.36972 -0.36043 -0.35920 -0.33596 -0.33421 -0.32465 -0.31904 -0.30320 -0.30173 -0.28427 -0.27794 -0.26747 -0.23717 -0.23095 -0.22188 -0.21330 -0.19309 -0.06761 -0.05526 -0.04754 -0.04334 -0.01770 0.01349 0.01810 0.05030 0.06112 0.09447 0.09744 0.11239 0.11627 0.11991 0.12660 0.13027 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0.06053 1.17437 0.81396 0.75631 0.53903 0.92956 0.82176 0.87098 0.06571 0.19177 0.14293 1.17432 0.81409 0.74942 0.52734 0.90517 0.93454 0.80253 0.05061 0.20051 0.24483 1.17436 0.81406 0.75377 0.52663 0.91744 0.92880 0.78301 -0.01870 0.16641 0.22871 1.17438 0.81416 0.75640 0.50894 0.93800 0.90787 0.77563 0.13288 -0.02622 0.22461 1.17437 0.81417 0.75455 0.50985 0.92147 0.92181 0.78275 0.06625 0.07690 0.22259 1.17435 0.81404 0.75295 0.50435 0.90043 0.84026 0.89194 0.03314 0.19934 0.11822 1.17437 0.81412 0.75430 0.52025 0.91408 0.82344 0.89050 0.01599 0.18212 0.17018 1.17439 0.81412 0.75695 0.52643 0.93733 0.81219 0.86845 0.14563 0.14101 0.04900 0.49529 0.16745 0.48744 0.18449 0.51391 0.22883 0.51776 0.24121 0.51506 0.23266 0.51752 0.24897 0.51815 0.24436 0.51389 0.22987 0.51763 0.24674 0.51766 0.24411 1.7883 -0.4477 0.3970 1.8858 -94.7903 -119.0030 -119.3072 6.3347 -5.5231 0.2145 16.2432 -7.9695 -8.2737 6.3347 -5.5231 0.2145 20.6213 39.8542 26.5605 51.5140 6.3776 15.1154 -6.0079 26.0767 11.0618 -16.3952 -4915.1291 -1159.0203 -771.9259 -20.3627 -188.2179 -53.7092 -118.7432 -89.4169 -90.0055 -1059.0286 -1108.5005 -318.0798 -28.9726 -14.6415 -46.4191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.67389999999983 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197574 0.000000 5.031535 3.907084 0.000000 5.310605 3.077985 2.309815 0.000000 3.152769 1.930578 2.478627 2.480602 0.000000 2.826309 2.801727 2.919791 3.817516 1.506124 0.000000 4.445297 2.821780 1.263978 1.397192 1.536941 2.571438 0.000000 5.482459 2.816441 3.658007 1.420632 2.958734 4.444605 2.539335 0.000000 5.047438 1.828538 4.299363 2.474109 2.789803 4.155028 3.062947 1.422398 0.000000 1.835020 3.729891 4.099734 4.965412 2.556280 1.416316 3.780755 5.453685 5.050577 0.000000 4.128051 3.454279 2.993312 4.367715 2.548431 1.421252 3.070340 5.179048 4.947754 2.418898 0.000000 6.570446 4.135851 4.744980 2.453125 4.314181 5.813519 3.767562 1.418115 2.452340 6.753505 6.571680 0.000000 5.830518 2.819496 5.705833 3.759152 4.076263 5.361770 4.466857 2.454785 1.412020 6.090119 6.197267 2.824515 0.000000 7.196838 4.655567 6.047000 3.744551 5.239448 6.728805 4.975629 2.453015 2.828245 7.564851 7.553500 1.409600 2.445933 0.000000 6.873640 4.137171 6.452669 4.255647 5.146756 6.541821 5.260786 2.836402 2.449971 7.280960 7.396758 2.447717 1.412552 1.414696 0.000000 2.773851 4.889404 5.048713 6.235626 3.861584 2.479016 4.962975 6.803487 6.366052 1.407422 2.823987 8.128831 7.381979 8.948205 8.621510 0.000000 4.631553 4.671857 4.183698 5.761094 3.847847 2.467638 4.433279 6.578574 6.278392 2.797232 1.408901 7.973565 7.466669 8.935415 8.716771 2.446071 0.000000 4.097655 5.276593 5.078105 6.567094 4.363088 2.857354 5.223076 7.283588 6.890645 2.428375 2.445502 8.664412 7.990104 9.560609 9.265335 1.412308 1.413629 0.000000 2.555877 2.455698 3.130928 2.778031 1.104702 2.158378 2.160819 2.991149 2.850202 2.661912 3.453732 4.169645 3.962126 5.001342 4.919756 4.066016 4.622447 4.867548 0.000000 6.160804 4.055985 2.455188 1.024691 3.388580 4.604136 2.038674 2.101687 3.356618 5.772773 4.997863 2.639179 4.531411 4.027493 4.800069 6.988427 6.352454 7.233142 3.681284 0.000000 4.993894 3.412384 2.601846 3.956755 2.741500 2.168897 2.789929 4.854927 4.753987 3.410504 1.093667 6.212658 6.045417 7.242555 7.174596 3.917534 2.173341 3.436634 3.796940 4.467683 0.000000 7.132802 4.993653 4.782224 2.673495 4.860290 6.322435 4.026887 2.177426 3.444373 7.286515 7.020124 1.096710 3.921142 2.178895 3.443063 8.644830 8.416548 9.144031 4.717205 2.447019 6.607822 0.000000 5.877942 2.941724 6.377215 4.640516 4.477580 5.565236 5.139407 3.443261 2.170095 6.158282 6.383633 3.919422 1.095000 3.441092 2.180851 7.356372 7.542632 7.976217 4.385151 5.482911 6.323200 5.015981 0.000000 8.139851 5.750302 6.915537 4.620896 6.272398 7.771433 5.914192 3.441992 3.923112 8.589464 8.598762 2.170707 3.439957 1.094875 2.181553 9.982446 9.988042 10.615023 5.985607 4.733354 8.263492 2.503568 4.349396 0.000000 7.625190 4.993707 7.538942 5.350085 6.132996 7.480406 6.337242 3.930955 3.439363 8.139596 8.351152 3.441100 2.175149 2.183014 1.094560 9.455291 9.636357 10.136593 5.862907 5.876968 8.155793 4.349980 2.509757 2.519239 0.000000 2.872694 5.719924 6.008201 7.119471 4.728084 3.460790 5.890372 7.610669 7.130938 2.172280 3.917209 8.887636 8.049643 9.643374 9.271036 1.093345 3.443904 2.186606 4.739868 7.887085 5.010729 9.414173 7.960853 10.657367 10.050508 0.000000 5.726205 5.399242 4.687952 6.381133 4.718967 3.454057 5.094721 7.263862 7.004879 3.891893 2.171596 8.647622 8.201267 9.636581 9.442477 3.438981 1.094680 2.179373 5.584128 6.875968 2.500150 9.052148 8.278521 10.681172 10.366334 4.352591 0.000000 4.945706 6.312244 6.061574 7.642527 5.458138 3.952428 6.287911 8.375396 7.962267 3.420900 3.441018 9.758299 9.034685 10.649700 10.328513 2.172061 2.184688 1.095086 5.941706 8.281755 4.345924 10.230918 8.970331 11.706705 11.181031 2.515251 2.520111 0.000000 0.7061069 0.2106844 0.1911129 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8128 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1526.18192575173 -1526.06932819932 0.112597552406 -1526.40462025408 -0.335292054757 -1526.41030789345 -0.005687639377 -1526.51220252003 -0.101894626572 -1526.54094848752 -0.028745967496 -1526.54244792071 -0.001499433189 -1526.54267101815 -0.000223097439 -1526.54269586773 -0.000024849584 -1526.54279929938 -0.000103431641 -1526.54279891157 0.000000387805 -1526.54279958231 -0.000000670744 -1526.54279970821 -0.000000125895 -1526.54279974601 -0.000000037800 -1526.54279974872 -0.000000002710 -1526.54279974890 -0.000000000186 -1526.54279974890 0.000000000006 -1526.54279974891 -0.000000000015 -1526.54279975 18 1.521882240113e+03 -6.555745094085e+03 2.027086060160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03581458e-01 -1.76156598e-01 1.56181729e-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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016734976 -0.021200173 -0.038402667 -0.015599335 -0.031643510 0.029543839 -0.048684590 0.056354603 0.003344954 0.001407315 -0.017101919 0.003623272 -0.000882265 0.006860465 -0.023280428 -0.003585418 0.007350089 -0.005104795 0.050360905 -0.023553872 -0.005044436 0.000265650 0.014822269 -0.007897601 0.011510740 0.004301311 -0.005517736 -0.010595511 0.012174917 0.022596144 0.004302324 0.004495768 0.005604713 -0.002682488 0.001491237 -0.000205066 0.004891702 -0.008527554 0.001746436 0.012983073 0.002440631 -0.001849681 0.007571920 -0.007600138 0.001400434 -0.006616159 -0.003734283 -0.002360847 -0.002835141 0.005053952 0.009664137 -0.009459725 -0.001093071 0.002495430 -0.003115711 0.000175732 0.011319269 -0.005230599 -0.001679654 -0.000458808 0.000621052 -0.000170284 -0.000309939 0.000340461 0.005525640 -0.002004661 -0.001842810 -0.001376395 0.000354936 0.002889262 0.000612625 -0.000741195 0.002901268 -0.003274305 0.000138934 -0.000690346 -0.001526588 -0.001884648 -0.001265942 0.001538975 0.002748791 -0.003694607 -0.000716467 0.000481218 0.056354603 0.013909345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1526.56249591202 -1526.56251032072 -0.000014408704 -1526.56250618453 0.000004136199 -1526.56251092975 -0.000004745224 -1526.56251108915 -0.000000159398 -1526.56251109587 -0.000000006717 -1526.56251109761 -0.000000001749 -1526.56251109770 -0.000000000089 -1526.56251109767 0.000000000034 -1526.56251110 9 1.520833980360e+03 -6.501489885259e+03 2.000626914854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.09012 0.27316 -0.45727 0.06913 -0.23967 0.37102 -0.10392 0.39623 -0.13407 0.72689 0.06251 -0.23766 -0.38118 -0.15035 -0.56114 -0.31049 -0.38592 0.17062 0.26827 0.89238 -0.11113 -0.45277 -0.59142 -1.40642 -1.06133 2.82909 -0.04391 -0.79897 -0.53513 -0.09350 -0.92736 -0.06979 -0.43721 0.73713 -0.39553 0.74938 0.33671 -0.21851 -0.00640 -0.36345 0.10544 0.22799 0.08369 -0.29342 0.51294 -0.35863 -0.12791 0.55520 -0.16425 0.17693 0.32194 0.36760 -0.10951 -0.52512 1.09222 0.03543 -0.23439 1.23078 -2.01476 -0.10750 0.15442 -0.06527 2.96894 -0.62096 1.63335 0.41009 0.00200 1.10968 2.07140 -0.14304 -0.00834 -0.03770 -0.01633 -0.00302 0.06328 -0.01682 0.01442 -0.14077 -0.04673 -0.07711 0.03109 -0.09670 0.03005 0.02043 -0.05839 -0.01321 0.00143 0.00100 -0.02858 0.09731 0.00022 -0.02658 0.00432 -0.01341 0.00363 -0.03147 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97480 1.00984 1.08822 0.93316 1.80002 1.79789 1.78956 0.22747 0.22800 0.22852 0.88874 0.85795 0.75338 0.90675 0.88692 0.72742 0.74109 1.22727 0.97891 1.00683 1.08228 0.89128 1.78904 1.80403 1.80098 0.21238 0.21019 0.21088 0.57887 0.76914 0.72787 0.31469 0.74097 0.65930 1.13253 0.85916 0.97571 0.86069 1.22988 1.12325 1.01867 0.37199 0.27995 0.37044 1.15914 0.83110 0.82306 0.74916 0.96856 0.98564 1.16937 0.09002 0.17933 0.47552 1.17434 0.81394 0.70559 0.85698 0.87489 0.84612 0.89615 0.12296 0.16079 0.28861 1.17434 0.81393 0.75105 0.36593 0.88055 0.84499 0.87575 -0.18648 -0.02960 -0.14821 1.17456 0.81406 0.78910 0.22771 0.83927 0.89604 0.73563 0.08976 0.07047 0.16218 1.17435 0.81404 0.76215 0.30069 0.88029 0.85658 0.84464 -0.15447 -0.14378 0.10351 1.17436 0.81397 0.73531 0.66992 0.85447 0.91253 0.82538 0.05922 0.09094 0.20558 1.17451 0.81380 0.74299 0.76134 0.92044 0.82788 0.77733 0.10042 0.16656 0.07649 1.17440 0.81397 0.75695 0.55308 0.92602 0.81644 0.86381 0.05476 0.19567 0.16291 1.17435 0.81411 0.74918 0.54169 0.89440 0.92575 0.80513 0.05448 0.19973 0.23562 1.17439 0.81409 0.75446 0.53907 0.90209 0.92249 0.78722 -0.02634 0.16693 0.22846 1.17441 0.81418 0.75637 0.52067 0.92654 0.89682 0.78220 0.12966 -0.01176 0.21910 1.17440 0.81419 0.75497 0.52273 0.91058 0.91239 0.78449 0.08145 0.07696 0.20987 1.17437 0.81407 0.75397 0.51664 0.89638 0.83669 0.88559 0.01790 0.20025 0.13174 1.17440 0.81414 0.75477 0.52731 0.91202 0.81774 0.88150 0.02130 0.18456 0.16144 1.17443 0.81415 0.75720 0.53734 0.93725 0.80645 0.85627 0.14530 0.14371 0.05340 0.50253 0.15329 0.48846 0.18166 0.51271 0.22774 0.51378 0.24982 0.51341 0.23794 0.51501 0.25133 0.51481 0.24983 0.51149 0.23076 0.51487 0.25079 0.51469 0.24874 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 Cl S O N C C C C C C C C C C C C C C H H H H H H H H H H -0.066492 0.253997 -0.222280 -0.430917 -0.740356 0.657735 0.201239 0.561994 -0.341680 -0.361750 -0.318001 -0.394434 -0.262863 -0.208188 -0.242033 -0.227600 -0.249181 -0.225504 0.344173 0.329877 0.259542 0.236401 0.248652 0.233666 0.235358 0.257747 0.234332 0.236564 0.00000 7.69028195e-01 -1.87663911e-01 1.67529835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9547 -0.4770 0.4258 2.0566 -91.3020 -120.2974 -120.3300 5.5349 -6.6524 -0.5083 19.3412 -9.6542 -9.6869 5.5349 -6.6524 -0.5083 8.8346 41.1618 14.5663 51.3785 6.1046 4.3829 -6.3105 27.7874 6.1935 -18.4175 -4962.1683 -1199.1420 -824.4679 -12.4620 -193.8822 -20.4731 -131.7522 -66.3880 -98.7641 -1088.2759 -1133.6314 -327.8040 -27.0870 -7.1881 -33.4629 0 -1526.5625111 8.476E-9 9.733E-5 14.3796824,-7.1776962,-7.2019862,4.1150568,-4.9458605,-0.3779278 C01 [X(C14H10Cl1N1O1S1)] 0.7690282 -0.1876639 0.1675298 @ -0.000030547 0.000088148 0.000135617 0.000177057 -0.000058447 0.000056611 0.000103659 -0.000038714 0.000021909 0.000146197 -0.000217897 -0.000106661 0.000035528 -0.000076576 -0.000205966 -0.000189932 0.000059008 0.000054862 -0.000175825 0.000342211 0.000053056 0.000084847 0.000130239 -0.000002659 -0.000309767 -0.000064288 0.000083721 0.000188873 -0.000203995 -0.000317225 0.000031409 0.000013707 0.000033539 -0.000049184 0.000031454 0.000021906 0.000124267 0.000011904 -0.000016161 0.000064011 -0.000006820 -0.000027548 0.000004546 -0.000041376 0.000018093 -0.000056563 0.000087736 0.000145614 -0.000018980 0.000025726 0.000064435 -0.000052255 -0.000029792 -0.000061874 0.000007182 -0.000003489 0.000061780 -0.000051490 0.000024998 0.000016067 -0.000019765 -0.000028415 -0.000007735 -0.000009013 0.000010237 -0.000014016 -0.000013896 -0.000018360 0.000004374 0.000017476 -0.000005454 -0.000001858 0.000015630 -0.000010665 -0.000002725 -0.000002962 -0.000021253 -0.000025792 -0.000009581 0.000004983 0.000013067 -0.000010923 -0.000004810 0.000005570 265.67389999999983 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000236670 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.67389999999983 0 1 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25815.inp" -scrdir="/scratch/" chk=000236670-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 000236670 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000417 0.000112 0.050275 0.016805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.933743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.4664334470 216 496 216 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 265.67389999999983 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197574 0.000000 5.031535 3.907084 0.000000 5.310605 3.077985 2.309815 0.000000 3.152768 1.930579 2.478627 2.480603 0.000000 2.826309 2.801727 2.919792 3.817516 1.506124 0.000000 4.445297 2.821780 1.263978 1.397192 1.536941 2.571438 0.000000 5.482459 2.816440 3.658007 1.420632 2.958735 4.444606 2.539335 0.000000 5.047438 1.828537 4.299363 2.474109 2.789804 4.155029 3.062947 1.422398 0.000000 1.835020 3.729892 4.099734 4.965412 2.556280 1.416316 3.780756 5.453685 5.050578 0.000000 4.128051 3.454280 2.993313 4.367715 2.548431 1.421252 3.070339 5.179048 4.947754 2.418898 0.000000 6.570446 4.135851 4.744980 2.453125 4.314181 5.813520 3.767562 1.418115 2.452340 6.753506 6.571680 0.000000 5.830518 2.819496 5.705833 3.759152 4.076264 5.361770 4.466857 2.454785 1.412020 6.090120 6.197267 2.824515 0.000000 7.196838 4.655566 6.046999 3.744551 5.239448 6.728805 4.975629 2.453015 2.828245 7.564851 7.553499 1.409599 2.445933 0.000000 6.873640 4.137170 6.452670 4.255647 5.146756 6.541822 5.260787 2.836402 2.449970 7.280960 7.396757 2.447717 1.412551 1.414696 0.000000 2.773851 4.889405 5.048714 6.235626 3.861584 2.479016 4.962975 6.803488 6.366053 1.407421 2.823988 8.128831 7.381980 8.948205 8.621510 0.000000 4.631553 4.671857 4.183699 5.761094 3.847846 2.467638 4.433279 6.578574 6.278392 2.797232 1.408901 7.973565 7.466669 8.935415 8.716771 2.446071 0.000000 4.097656 5.276594 5.078106 6.567095 4.363088 2.857354 5.223076 7.283588 6.890646 2.428375 2.445502 8.664413 7.990105 9.560609 9.265335 1.412309 1.413629 0.000000 2.555876 2.455699 3.130928 2.778031 1.104701 2.158378 2.160819 2.991150 2.850203 2.661912 3.453732 4.169645 3.962127 5.001342 4.919757 4.066016 4.622447 4.867549 0.000000 6.160803 4.055984 2.455188 1.024691 3.388580 4.604136 2.038673 2.101687 3.356618 5.772773 4.997862 2.639179 4.531411 4.027493 4.800069 6.988426 6.352453 7.233142 3.681284 0.000000 4.993894 3.412384 2.601846 3.956756 2.741500 2.168897 2.789929 4.854927 4.753988 3.410505 1.093667 6.212659 6.045418 7.242555 7.174597 3.917534 2.173341 3.436634 3.796941 4.467683 0.000000 7.132802 4.993653 4.782224 2.673495 4.860291 6.322436 4.026887 2.177426 3.444373 7.286516 7.020124 1.096710 3.921141 2.178895 3.443063 8.644830 8.416548 9.144032 4.717205 2.447020 6.607822 0.000000 5.877941 2.941723 6.377215 4.640515 4.477580 5.565236 5.139406 3.443261 2.170094 6.158282 6.383633 3.919422 1.095000 3.441092 2.180850 7.356372 7.542631 7.976217 4.385151 5.482911 6.323200 5.015980 0.000000 8.139850 5.750301 6.915537 4.620896 6.272398 7.771433 5.914192 3.441991 3.923111 8.589464 8.598762 2.170707 3.439956 1.094875 2.181553 9.982446 9.988041 10.615023 5.985607 4.733355 8.263492 2.503568 4.349396 0.000000 7.625189 4.993706 7.538942 5.350084 6.132996 7.480406 6.337241 3.930955 3.439363 8.139596 8.351151 3.441100 2.175148 2.183014 1.094560 9.455291 9.636357 10.136593 5.862907 5.876968 8.155793 4.349979 2.509757 2.519239 0.000000 2.872695 5.719924 6.008202 7.119471 4.728084 3.460789 5.890372 7.610669 7.130939 2.172279 3.917210 8.887636 8.049644 9.643374 9.271036 1.093345 3.443904 2.186606 4.739868 7.887085 5.010729 9.414174 7.960853 10.657367 10.050508 0.000000 5.726205 5.399243 4.687952 6.381133 4.718966 3.454056 5.094721 7.263862 7.004879 3.891893 2.171596 8.647622 8.201267 9.636581 9.442477 3.438981 1.094680 2.179373 5.584127 6.875968 2.500150 9.052148 8.278520 10.681171 10.366334 4.352591 0.000000 4.945707 6.312245 6.061575 7.642528 5.458138 3.952428 6.287912 8.375396 7.962268 3.420900 3.441019 9.758300 9.034686 10.649700 10.328513 2.172061 2.184688 1.095086 5.941706 8.281755 4.345924 10.230919 8.970330 11.706705 11.181031 2.515252 2.520111 0.000000 C14H10ClNOS 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 0 265.67389999999983 AuxInfo=1/0/N:17,18,14,15,11,16,12,13,6,10,8,9,5,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:28ClSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s3s4s5;s4;s2s8;s1s6;s6;s8;s9;s12;s13s14;s10;s11;s16s17;s5;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7061068 0.2106844 0.1911129 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= 9316 NPrTT= 46766 LenC2= 8128 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1526.21785350694 -1525.88518191908 0.332671587862 -1526.35392563926 -0.468743720188 -1526.38094656133 -0.027020922071 -1526.54772730164 -0.166780740306 -1526.55935984358 -0.011632541944 -1526.56201879115 -0.002658947569 -1526.56247649796 -0.000457706803 -1526.56249686183 -0.000020363873 -1526.56249885514 -0.000001993314 -1526.56251162415 -0.000012769006 -1526.56251179851 -0.000000174362 -1526.56251171642 0.000000082091 -1526.56251196491 -0.000000248489 -1526.56251197367 -0.000000008756 -1526.56251197395 -0.000000000283 -1526.56251197409 -0.000000000139 -1526.56251197410 -0.000000000011 -1526.56251197 18 1.520833858154e+03 -6.501489335347e+03 2.000626531772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752368. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 6.01D+02 9.42D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 1.17D+02 1.75D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 5.71D-01 7.39D-02. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 3.65D-04 1.41D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 8.97D-08 2.25D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 1.69D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 3.39D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.655 -26.939 160.584 -13.804 -5.089 124.165 503.856 -75.399 341.290 -27.648 -22.605 251.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.300S 2017-12-15T22:35:28.000+01:00 -100.70922 -88.10586 -18.75514 -14.05528 -10.02520 -9.97500 -9.97388 -9.96378 -9.95228 -9.94170 -9.92671 -9.92473 -9.92444 -9.92301 -9.92247 -9.91975 -9.91973 -9.91710 -9.18823 -7.70666 -7.01380 -7.00028 -7.00010 -5.72984 -5.72558 -5.71551 -0.97063 -0.88171 -0.81997 -0.79200 -0.76702 -0.75717 -0.71376 -0.69502 -0.67915 -0.66880 -0.62302 -0.59070 -0.57968 -0.56251 -0.54539 -0.51320 -0.50427 -0.46850 -0.45828 -0.44899 -0.43353 -0.41960 -0.41244 -0.40783 -0.40139 -0.38862 -0.38440 -0.37988 -0.36518 -0.35726 -0.35146 -0.33720 -0.33273 -0.32401 -0.31835 -0.30426 -0.29444 -0.28171 -0.27472 -0.26453 -0.23762 -0.23035 -0.22465 -0.21489 -0.19763 -0.08205 -0.06080 -0.05308 -0.04874 -0.02690 -0.02335 -0.00379 0.02990 0.05370 0.08668 0.08956 0.10587 0.10934 0.11634 0.12205 0.12631 0.12880 0.13733 0.14620 0.15033 0.16086 0.16393 0.17212 0.20200 0.20426 0.21484 0.21875 0.23059 0.23896 0.25293 0.25710 0.25931 0.26764 0.27621 0.29183 0.29885 0.30568 0.30769 0.32070 0.32836 0.33073 0.33504 0.34052 0.34743 0.35176 0.35614 0.36087 0.36595 0.37129 0.37780 0.38367 0.39340 0.39850 0.39935 0.40263 0.41003 0.41772 0.42391 0.42871 0.44127 0.44913 0.44965 0.46101 0.47298 0.49207 0.49730 0.51267 0.52000 0.53796 0.55199 0.57068 0.57624 0.58977 0.59558 0.59877 0.60708 0.61486 0.64826 0.65395 0.66052 0.67272 0.69156 0.69873 0.70702 0.74036 0.74658 0.76826 0.78669 0.79928 0.83378 0.84062 0.85379 0.87799 0.89398 0.90629 0.91715 0.91979 0.95058 0.97347 0.97774 0.98889 1.00312 1.01782 1.04154 1.08896 1.10021 1.11383 1.12209 1.14423 1.17351 1.18991 1.21519 1.26732 1.29066 1.35604 1.41317 1.46044 1.47065 1.67425 5.13289 5.15159 5.26160 5.87975 5.90791 5.92586 7.45996 8.85344 22.25227 22.32539 22.45305 22.51234 22.52469 22.55619 22.56419 22.62014 22.63533 22.65096 22.65398 22.68488 22.76013 22.76743 31.48926 41.54012 191.71406 217.76078 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 Cl S O N C C C C C C C C C C C C C C H H H H H H H H H H -0.066474 0.254054 -0.222287 -0.430870 -0.740314 0.657594 0.201157 0.561902 -0.341641 -0.361812 -0.317851 -0.394426 -0.262858 -0.208250 -0.241973 -0.227585 -0.249185 -0.225489 0.344189 0.329884 0.259549 0.236377 0.248645 0.233693 0.235337 0.257754 0.234339 0.236543 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 Cl S O N C C C C C C C C C C C C C C -0.066474 0.254054 -0.222287 -0.100986 -0.396124 0.657594 0.201157 0.561902 -0.341641 -0.361812 -0.058302 -0.158049 -0.014213 0.025442 -0.006636 0.030168 -0.014846 0.011054 0.00000 7.67190648e-01 -1.20589923e-01 2.27367781e-01 2.84655004e+02 -2.69388242e+01 1.60584107e+02 -1.38043796e+01 -5.08873300e+00 1.24165256e+02 -9.9527 -7.5492 -0.0024 -0.0019 -0.0015 5.0178 24.4143 38.0904 63.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3497 38.0133 63.7146 92.4200 134.3755 148.9524 159.4798 195.1301 260.5535 272.7554 292.2912 313.3406 372.3345 383.3802 405.1060 431.8646 451.0633 460.9138 503.6440 534.9661 538.2114 545.2411 634.6779 641.7321 669.5553 679.4970 691.6538 713.9766 724.5853 748.6861 759.4837 778.9316 827.8934 856.8464 866.6682 877.7541 923.4127 940.1902 951.8517 978.4467 988.0811 1014.8870 1029.5686 1042.7216 1052.4508 1125.5318 1129.3843 1172.6541 1173.0699 1183.7729 1206.7677 1215.8106 1260.1635 1269.9819 1292.0694 1336.9800 1370.2410 1381.7912 1405.2428 1427.2943 1457.9739 1468.9917 1473.1511 1575.4291 1586.0682 1598.5111 1608.4486 1621.1167 3031.5487 3126.2343 3140.2848 3141.1854 3153.3977 3156.2878 3171.4562 3172.6446 3179.7445 3515.1597 7.9264 7.2762 5.7587 7.0783 11.1766 5.0977 5.8390 7.1238 5.3049 5.8946 7.0775 6.6716 8.3502 7.4247 11.1071 4.8520 3.3188 4.9015 4.6990 3.3645 5.4954 3.7214 6.3708 5.7631 5.4541 1.8875 6.1610 3.5095 3.3069 1.6078 1.3530 2.3815 4.9988 1.5645 1.5230 3.6349 4.1610 1.3928 1.4400 1.3272 1.3414 6.4744 3.3296 2.0626 3.0326 1.7325 1.5877 1.0747 1.0662 1.1224 1.5569 2.7958 1.6884 1.9612 1.4116 3.3082 4.2447 5.4389 2.2703 2.1846 2.4728 2.5775 2.6627 6.0256 7.1120 6.3865 7.0789 5.2592 1.0836 1.0881 1.0862 1.0879 1.0941 1.0911 1.0949 1.1007 1.1000 1.0758 0.0028 0.0062 0.0138 0.0356 0.1189 0.0666 0.0875 0.1598 0.2122 0.2584 0.3563 0.3859 0.6820 0.6430 1.0740 0.5332 0.3978 0.6135 0.7023 0.5673 0.9379 0.6518 1.5120 1.3984 1.4406 0.5135 1.7365 1.0541 1.0229 0.5310 0.4598 0.8513 2.0186 0.6768 0.6740 1.6500 2.0904 0.7254 0.7687 0.7486 0.7716 3.9290 2.0795 1.3213 1.9791 1.2931 1.1931 0.8707 0.8644 0.9267 1.3358 2.4350 1.5798 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