Gaussian 09 GINC-KIMIK2068 CBGUSER 000012386 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.2156 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28381.inp" -scrdir="/scratch/" chk=000012386.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012386 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 2 7 8 5 7 11 12 6 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 2.0551 1.817 1.8089 1.5311 1.5285 1.0952 1.0983 1.531 1.5285 1.0954 1.0983 1.5213 1.0962 1.0948 1.5213 1.0962 1.0949 1.0953 1.0953 1.0954 1.0953 1.0945 1.0947 1.0948 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 7 7 11 6 6 6 8 8 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 3 3 19 2 2 2 4 4 21 5 5 5 23 23 24 6 6 6 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.5172 101.7576 113.6881 110.2004 108.2447 111.6348 107.273 105.3557 113.6898 110.2102 108.2391 111.6429 107.2729 105.3396 111.3113 109.8375 110.9548 109.0902 108.191 107.3471 111.3068 109.8409 110.9602 109.0908 108.1806 107.3526 112.9981 107.6968 109.0332 109.76 110.2703 106.867 113.002 107.8044 109.1413 109.6901 110.2003 106.7865 110.2591 111.0371 110.9833 108.0415 108.0834 108.3293 110.2566 111.028 110.9808 108.0487 108.0834 108.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 1 1 1 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 8 3 19 20 4 21 22 9 15 16 9 15 16 9 15 16 1 19 20 1 19 20 1 19 20 10 17 18 10 17 18 10 17 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -89.9987 -59.9996 178.6048 62.9943 -60.0059 178.6094 62.9797 -175.8508 -54.9238 63.6033 57.9623 178.8894 -62.5836 -56.7708 64.1562 -177.3167 -61.9126 58.3099 175.783 63.5142 -176.2633 -58.7902 178.4541 -61.3234 56.1497 -175.8574 -54.9302 63.6092 57.9357 178.8629 -62.5977 -56.7803 64.1468 -177.3137 -61.9104 58.4027 175.6939 63.5376 -176.1494 -58.8581 178.4623 -61.2246 56.0667 179.9053 60.1919 -60.3636 58.5412 -61.1721 178.2723 -57.9357 -177.6491 61.7953 179.9069 60.192 -60.3651 58.5411 -61.1738 178.269 -57.937 -177.652 61.7909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5460 NPrTT= 25462 LenC2= 4957 LenP2D= 15435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00355 0.00389 0.00425 0.00446 0.00484 0.00600 0.00729 0.02149 0.03388 0.03529 0.03593 0.03600 0.04772 0.04802 0.04816 0.04868 0.04949 0.05096 0.05337 0.05355 0.05547 0.05552 0.05590 0.05605 0.08166 0.08318 0.08582 0.08614 0.10451 0.11810 0.12144 0.12186 0.12387 0.12404 0.13016 0.13946 0.14335 0.15981 0.15997 0.16000 0.16001 0.16007 0.16113 0.21891 0.21923 0.21970 0.22086 0.22248 0.23250 0.24286 0.25265 0.26093 0.26432 0.29333 0.29398 0.29601 0.30075 0.30244 0.32371 0.33818 0.33873 0.34104 0.34118 0.34194 0.34202 0.34212 0.34219 0.34225 0.34230 0.34260 0.34265 0.34275 0.34276 0.34298 0.34312 0.34533 0.35394 RFO step: Lambda=-2.38478150D-08. 1 2 0.00055830 0.00000020 0.00000011 0.00000001 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 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 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 4.28869 3.60425 3.60442 2.91870 2.90117 2.09489 2.09984 2.91851 2.90108 2.09485 2.09981 2.91711 2.09686 2.09243 2.91726 2.09685 2.09237 2.09294 2.08436 2.09296 2.08433 2.08879 2.09144 2.09050 2.08879 2.09146 2.09054 1.74988 1.74980 1.99458 1.91993 1.90631 1.89819 1.88280 1.85674 1.99476 1.91995 1.90621 1.89810 1.88263 1.85688 1.96145 1.90675 1.90109 1.91425 1.91721 1.86028 1.96117 1.90685 1.90134 1.91421 1.91728 1.86018 1.98726 1.79918 1.86569 1.95292 1.95454 1.89510 1.98755 1.79897 1.86549 1.95292 1.95454 1.89519 1.94335 1.94144 1.93482 1.88146 1.88115 1.87891 1.94357 1.94137 1.93479 1.88144 1.88110 1.87884 -1.57598 -1.20052 2.96334 0.96734 -1.19805 2.96579 0.96986 3.11844 -1.03589 0.98979 0.97761 3.10647 -1.15104 -1.05417 1.07468 3.10036 -1.14698 0.88452 3.01701 1.00563 3.03713 -1.11356 3.01266 -1.23903 0.89347 3.12192 -1.03256 0.99319 0.98106 3.10976 -1.14767 -1.05086 1.07784 3.10360 -1.14569 0.88573 3.01833 1.00700 3.03843 -1.11216 3.01407 -1.23769 0.89491 3.13758 1.03859 -1.05146 1.01299 -1.08600 3.10714 -1.02614 -3.12513 1.06801 3.13855 1.03947 -1.05042 1.01404 -1.08504 3.10825 -1.02498 -3.12406 1.06923 0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00009 0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00005 -0.00005 0.00004 0.00004 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00006 0.00004 -0.00002 -0.00004 0.00012 -0.00014 -0.00002 0.00010 0.00000 -0.00005 0.00013 -0.00017 0.00000 0.00010 0.00001 -0.00002 -0.00008 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00009 0.00005 0.00004 0.00000 0.00002 -0.00011 0.00002 0.00013 -0.00011 0.00006 0.00002 -0.00013 0.00004 0.00013 -0.00011 0.00006 0.00004 -0.00009 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00009 0.00000 0.00002 0.00004 0.00000 -0.00011 0.00031 0.00022 0.00020 0.00023 0.00015 0.00013 -0.00025 -0.00021 -0.00026 -0.00003 0.00001 -0.00004 -0.00020 -0.00016 -0.00021 -0.00002 -0.00006 0.00002 -0.00019 -0.00023 -0.00014 -0.00015 -0.00019 -0.00010 -0.00037 -0.00031 -0.00036 -0.00011 -0.00005 -0.00010 -0.00028 -0.00022 -0.00027 0.00003 -0.00004 0.00005 -0.00016 -0.00023 -0.00014 -0.00013 -0.00020 -0.00011 -0.00037 -0.00036 -0.00030 -0.00038 -0.00037 -0.00031 -0.00044 -0.00043 -0.00037 -0.00030 -0.00029 -0.00023 -0.00033 -0.00033 -0.00026 -0.00038 -0.00038 -0.00031 0.00008 -0.00003 -0.00003 0.00001 0.00009 -0.00001 -0.00004 -0.00001 0.00009 0.00000 -0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00005 0.00008 0.00006 0.00002 -0.00004 0.00003 -0.00004 -0.00004 0.00005 0.00003 -0.00005 0.00006 -0.00006 -0.00004 0.00003 0.00002 -0.00004 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00004 -0.00004 0.00001 -0.00013 0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00011 0.00002 0.00006 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00006 0.00010 0.00016 0.00012 0.00012 0.00018 -0.00004 0.00000 -0.00006 -0.00014 -0.00010 -0.00016 -0.00008 -0.00004 -0.00011 -0.00004 -0.00018 -0.00013 0.00006 -0.00009 -0.00004 0.00000 -0.00014 -0.00009 -0.00006 -0.00004 -0.00009 -0.00020 -0.00018 -0.00023 -0.00014 -0.00012 -0.00017 -0.00013 -0.00023 -0.00019 -0.00001 -0.00011 -0.00006 -0.00006 -0.00015 -0.00011 -0.00039 -0.00040 -0.00040 -0.00044 -0.00045 -0.00045 -0.00040 -0.00041 -0.00041 -0.00034 -0.00036 -0.00036 -0.00038 -0.00039 -0.00040 -0.00035 -0.00037 -0.00037 0.00039 0.00006 0.00007 0.00000 0.00007 0.00003 -0.00005 -0.00001 0.00008 0.00003 -0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00011 0.00012 0.00004 -0.00001 0.00008 -0.00011 -0.00006 0.00006 0.00005 -0.00002 0.00008 -0.00010 -0.00007 0.00006 0.00004 0.00001 -0.00013 0.00004 0.00007 -0.00004 0.00003 0.00001 -0.00014 0.00004 0.00008 -0.00004 0.00003 -0.00025 0.00006 0.00016 -0.00006 0.00005 0.00003 -0.00024 0.00006 0.00018 -0.00008 0.00004 0.00006 -0.00006 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00037 0.00032 0.00036 0.00035 0.00028 0.00031 -0.00029 -0.00021 -0.00032 -0.00017 -0.00009 -0.00020 -0.00028 -0.00020 -0.00031 -0.00006 -0.00025 -0.00011 -0.00013 -0.00032 -0.00018 -0.00014 -0.00033 -0.00019 -0.00043 -0.00034 -0.00045 -0.00031 -0.00023 -0.00034 -0.00042 -0.00034 -0.00045 -0.00010 -0.00027 -0.00014 -0.00017 -0.00034 -0.00021 -0.00019 -0.00035 -0.00022 -0.00076 -0.00076 -0.00070 -0.00082 -0.00082 -0.00076 -0.00084 -0.00084 -0.00078 -0.00064 -0.00065 -0.00059 -0.00071 -0.00072 -0.00066 -0.00074 -0.00074 -0.00069 4.28908 3.60430 3.60448 2.91869 2.90125 2.09492 2.09978 2.91850 2.90116 2.09488 2.09975 2.91708 2.09687 2.09246 2.91723 2.09687 2.09240 2.09294 2.08436 2.09296 2.08434 2.08877 2.09145 2.09049 2.08877 2.09146 2.09053 1.74999 1.74992 1.99462 1.91992 1.90638 1.89808 1.88274 1.85680 1.99481 1.91994 1.90629 1.89799 1.88257 1.85695 1.96149 1.90675 1.90097 1.91428 1.91728 1.86024 1.96120 1.90687 1.90121 1.91425 1.91736 1.86014 1.98729 1.79893 1.86574 1.95309 1.95448 1.89515 1.98758 1.79873 1.86555 1.95310 1.95446 1.89523 1.94341 1.94138 1.93482 1.88146 1.88117 1.87889 1.94362 1.94133 1.93478 1.88144 1.88112 1.87882 -1.57599 -1.20015 2.96366 0.96769 -1.19770 2.96607 0.97017 3.11815 -1.03610 0.98947 0.97744 3.10638 -1.15124 -1.05446 1.07448 3.10005 -1.14704 0.88427 3.01690 1.00550 3.03681 -1.11375 3.01252 -1.23936 0.89327 3.12150 -1.03291 0.99274 0.98076 3.10954 -1.14801 -1.05128 1.07750 3.10315 -1.14580 0.88546 3.01819 1.00683 3.03809 -1.11237 3.01389 -1.23804 0.89469 3.13682 1.03783 -1.05216 1.01217 -1.08682 3.10638 -1.02698 -3.12597 1.06723 3.13791 1.03882 -1.05102 1.01333 -1.08575 3.10759 -1.02572 -3.12480 1.06854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001866 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.751983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 2 7 8 5 7 11 12 6 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 2.2695 1.9073 1.9074 1.5445 1.5352 1.1086 1.1112 1.5444 1.5352 1.1085 1.1112 1.5437 1.1096 1.1073 1.5437 1.1096 1.1072 1.1075 1.103 1.1075 1.103 1.1053 1.1067 1.1062 1.1053 1.1068 1.1063 -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 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 2 1 5 5 5 7 7 11 6 6 6 8 8 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 3 3 19 2 2 2 4 4 21 5 5 5 23 23 24 6 6 6 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.2606 100.2561 114.2811 110.004 109.2233 108.7581 107.8763 106.3831 114.2913 110.0053 109.2177 108.753 107.8669 106.3916 112.3829 109.2486 108.9245 109.6782 109.848 106.5861 112.3668 109.2545 108.939 109.6763 109.8521 106.5802 113.8617 103.0853 106.8959 111.8943 111.9869 108.5815 113.8785 103.0736 106.8849 111.894 111.987 108.5862 111.3457 111.2362 110.857 107.7995 107.7822 107.6536 111.3582 111.2323 110.8554 107.7986 107.7794 107.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 2 1 1 1 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.2156 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055118 0.000000 2.794260 3.343534 0.000000 3.343363 2.787399 5.514847 0.000000 3.270729 4.052440 1.531077 6.394553 0.000000 4.052031 3.265797 6.394618 1.531040 7.028209 0.000000 1.816984 3.002675 1.528499 4.490612 2.561432 5.528473 0.000000 3.001811 1.808944 4.486583 1.528523 5.523882 2.561445 3.751096 0.000000 4.679083 5.045446 2.520205 7.613607 1.521261 8.180262 3.899264 6.579358 0.000000 5.045414 4.674462 7.615808 2.520151 8.183082 1.521314 6.585756 3.899285 9.427665 0.000000 3.048980 2.858355 1.095207 5.275818 2.168345 6.077023 2.184073 4.047749 2.753478 7.424076 0.000000 3.739094 4.286059 1.098262 6.289361 2.145522 7.297932 2.130582 5.207430 2.714880 8.509490 1.744333 0.000000 2.859080 3.043788 5.279423 1.095357 6.080805 2.168549 4.054478 2.184309 7.426289 2.753396 5.261663 6.043446 0.000000 4.286138 3.731664 6.288667 1.098316 7.297493 2.145456 5.210926 2.130641 8.506697 2.714802 6.038828 6.953517 1.744309 0.000000 3.585713 4.804106 2.164510 6.868244 1.096240 7.557479 2.774856 6.157035 2.146350 8.582292 3.073011 2.502452 6.392756 7.748121 0.000000 2.894989 3.609002 2.177573 5.993678 1.094830 6.415844 2.857789 5.248482 2.133728 7.540113 2.535295 3.066053 5.703556 6.982680 1.765247 0.000000 4.803439 3.580655 6.865803 2.164493 7.554699 1.096204 6.159854 2.774957 8.576090 2.146378 6.386490 7.745733 3.073200 2.502329 8.196563 6.951719 0.000000 3.608498 2.892558 5.994803 2.177658 6.416616 1.094896 5.253652 2.857959 7.538281 2.133688 5.701336 6.984101 2.535691 3.066124 6.954869 5.686980 1.765332 0.000000 2.389789 3.987522 2.160568 5.174807 2.798169 6.225646 1.095317 4.654843 4.181277 7.117726 3.081456 2.464775 4.547011 5.851194 2.563239 3.203820 6.965188 5.942063 0.000000 2.408153 3.148551 2.167041 4.205719 3.501565 5.453077 1.095316 3.378364 4.681188 6.516218 2.520385 2.438480 3.860127 4.735085 3.762977 3.862373 6.011438 5.391621 1.759442 0.000000 3.987277 2.384083 5.169127 2.159738 6.219580 2.797849 4.653840 1.095369 7.109128 4.180635 4.538542 5.845361 3.081039 2.463145 6.960925 5.936126 2.563022 3.204370 5.622656 4.232884 0.000000 3.149456 2.402358 4.203362 2.166166 5.450424 3.500920 3.378717 1.095301 6.512488 4.680238 3.855696 4.733351 2.519960 2.436921 6.010098 5.388313 3.762275 3.862460 4.234341 2.723228 1.758555 0.000000 5.281177 5.760517 3.471780 8.327587 2.159900 8.767948 4.711009 7.393434 1.094477 9.955354 3.759789 3.720877 8.094741 9.275849 2.473715 2.455382 9.195449 8.028640 4.867222 5.593994 7.941495 7.414622 0.000000 5.308607 5.733395 2.780979 8.203630 2.169849 8.915060 4.187952 7.107788 1.094710 10.170223 3.107827 2.519768 7.995742 9.020766 2.502371 3.055995 9.309040 8.357046 4.355009 4.829656 7.634890 6.884191 1.771555 0.000000 4.853840 4.758071 2.781579 7.466786 2.169261 7.950736 4.230760 6.316861 1.094822 9.288325 2.563604 3.074628 7.437452 8.351984 3.065351 2.491435 8.213999 7.317335 4.751018 4.893000 6.693105 6.328851 1.772115 1.775059 0.000000 5.760380 5.277547 8.329649 3.471765 8.770608 2.159957 7.399847 4.711074 9.954897 1.094531 8.092391 9.278338 3.759814 3.720824 9.201546 8.030511 2.473745 2.455300 7.949949 7.418372 4.866859 5.593214 10.406935 10.767965 9.767421 0.000000 5.733317 5.302756 8.204880 2.780775 8.917076 2.169771 7.113476 4.187823 10.169269 1.094695 7.992335 9.022638 3.107486 2.519495 9.314668 8.358083 2.502280 3.055903 7.643252 6.887224 4.353758 4.828150 10.767577 10.847179 10.017626 1.771668 0.000000 4.758299 4.849722 7.471307 2.781460 7.956260 2.169218 6.324806 4.230657 9.291525 1.094743 7.437475 8.357410 2.563414 3.074579 8.223041 7.321512 3.065273 2.491251 6.703478 6.333699 4.750315 4.892114 9.771200 10.021995 9.278320 1.772097 1.775066 0.000000 2.4136485 0.3584472 0.3535438 -9.88827 -9.87984 -9.87984 -9.87161 -9.87160 -7.69361 -7.69358 -5.71807 -5.71784 -5.71114 -5.71106 -5.70130 -5.70126 -0.78033 -0.73675 -0.70817 -0.67973 -0.64343 -0.60138 -0.56638 -0.53677 -0.51778 -0.49398 -0.42219 -0.41858 -0.40833 -0.39057 -0.38820 -0.38263 -0.36966 -0.36101 -0.34834 -0.32748 -0.31709 -0.30370 -0.30057 -0.29135 -0.28907 -0.28526 -0.27879 -0.27406 -0.26631 -0.19932 -0.19850 -0.04177 0.03465 0.04118 0.08452 0.10143 0.10180 0.11569 0.12186 0.13279 0.13669 0.13987 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74109 1.22728 0.97837 1.00760 1.07806 0.89909 1.80100 1.80369 1.79117 0.21026 0.21017 0.21163 0.73517 0.76607 0.60735 0.66629 0.71073 0.50677 0.74109 1.22728 0.97832 1.00762 1.07777 0.89826 1.80110 1.80369 1.79119 0.21022 0.21016 0.21161 0.73683 0.76619 0.60805 0.66511 0.70812 0.50647 1.17428 0.81425 0.72667 0.58212 0.87532 0.89099 0.90504 0.08024 0.13229 0.14584 1.17428 0.81425 0.72661 0.58215 0.87513 0.89086 0.90518 0.08077 0.13246 0.14614 1.17425 0.81430 0.72685 0.58192 0.88696 0.89258 0.89746 0.08166 0.13477 0.13534 1.17425 0.81430 0.72684 0.58192 0.88677 0.89231 0.89793 0.08102 0.13474 0.13588 1.17428 0.81415 0.71673 0.77679 0.86061 0.88102 0.93227 0.14603 0.18101 0.25768 1.17427 0.81415 0.71677 0.77599 0.86255 0.88329 0.93238 0.14546 0.18230 0.25744 1.17422 0.81435 0.72666 0.67102 0.89526 0.92228 0.90510 0.16679 0.22352 0.19034 1.17422 0.81435 0.72667 0.67100 0.89509 0.92243 0.90510 0.16651 0.22397 0.19014 0.51419 0.24938 0.51706 0.28014 0.51415 0.24941 0.51712 0.28012 0.51901 0.29107 0.51655 0.26113 0.51902 0.29102 0.51653 0.26126 0.51177 0.21811 0.51499 0.21011 0.51162 0.21739 0.51500 0.20951 0.51582 0.26519 0.51579 0.27884 0.51506 0.27048 0.51580 0.26524 0.51580 0.27882 0.51509 0.27044 0.0026 -2.0915 0.0242 2.0917 -75.1628 -78.3608 -79.9558 -0.0406 -3.6465 -0.0233 2.6636 -0.5343 -2.1294 -0.0406 -3.6465 -0.0233 0.1847 -12.0593 0.3309 0.1034 -9.1529 0.1190 -0.0584 -6.5466 0.0401 3.8306 -3928.7590 -374.2303 -392.3576 -0.6237 -56.0861 -0.1991 -0.3779 -22.5916 0.0269 -691.7292 -713.0885 -136.1052 -0.2555 -5.6213 -0.1215 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 0 160.2156 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269477 0.000000 2.892009 3.645433 0.000000 3.643675 2.892318 5.913154 0.000000 3.414620 4.515607 1.544507 6.866197 0.000000 4.511573 3.414296 6.865596 1.544409 7.654941 0.000000 1.907286 3.214081 1.535235 4.835052 2.587002 5.968199 0.000000 3.214042 1.907376 4.837180 1.535183 5.971293 2.587023 3.972040 0.000000 4.789855 5.443855 2.565969 8.060785 1.543667 8.734008 3.953149 7.034031 0.000000 5.442044 4.791539 8.061031 2.565714 8.735120 1.543748 7.031804 3.953075 9.902239 0.000000 3.045687 3.052407 1.108569 5.624292 2.187662 6.433887 2.163436 4.407307 2.787124 7.746688 0.000000 3.851069 4.500956 1.111185 6.635009 2.179536 7.693819 2.153832 5.466851 2.810638 8.919842 1.777232 0.000000 3.050414 3.046672 5.622473 1.108549 6.432669 2.187577 4.403562 2.163309 7.744614 2.788316 5.518834 6.395742 0.000000 4.500473 3.851300 6.635823 1.111171 7.694904 2.179368 5.465791 2.153653 8.920382 2.808672 6.398473 7.242564 1.777303 0.000000 3.813328 5.303727 2.178692 7.372416 1.109608 8.264349 2.832138 6.587645 2.183508 9.237922 3.099300 2.516510 6.814446 8.134455 0.000000 2.943756 4.127405 2.172751 6.444583 1.107268 7.075154 2.805765 5.717353 2.183947 8.072113 2.550345 3.089430 5.956089 7.360528 1.777278 0.000000 5.298591 3.809923 7.371035 2.178683 8.263461 1.109608 6.584106 2.830820 9.235747 2.183555 6.814596 8.132798 3.099314 2.517634 8.950449 7.748998 0.000000 4.121760 2.944932 6.444052 2.172829 7.075081 1.107235 5.713835 2.807536 8.070954 2.184046 5.957595 7.359793 2.549147 3.089445 7.749704 6.402791 1.777183 0.000000 2.412648 4.178283 2.202651 5.436767 2.806835 6.627604 1.107535 4.788303 4.266863 7.526792 3.100855 2.589883 4.828761 5.988708 2.603015 3.066776 7.340668 6.419086 0.000000 2.465190 3.217748 2.200343 4.483463 3.543904 5.765921 1.102994 3.490769 4.761611 6.886286 2.551771 2.459579 4.211514 4.944655 3.808320 3.846418 6.268853 5.689677 1.794928 0.000000 4.178418 2.412560 5.440651 2.202608 6.632550 2.807409 4.789532 1.107544 7.531152 4.266358 4.834475 5.991628 3.100802 2.589160 7.345626 6.424710 2.601907 3.070388 5.693926 4.234070 0.000000 3.219046 2.465105 4.485577 2.200288 5.768625 3.543935 3.491376 1.102982 6.888514 4.761271 4.215249 4.945562 2.551099 2.459863 6.271785 5.692468 3.807844 3.847571 4.233472 2.772903 1.794978 0.000000 5.421349 6.234411 3.530147 8.817742 2.201551 9.410452 4.779624 7.896961 1.105338 10.496424 3.809782 3.820901 8.426232 9.719742 2.528550 2.534749 9.969051 8.679846 4.945096 5.684262 8.435605 7.808333 0.000000 5.459078 6.073458 2.832506 8.639924 2.201234 9.427226 4.277897 7.514180 1.106743 10.643763 3.134857 2.623619 8.361700 9.419990 2.554453 3.111601 9.879960 8.842061 4.530864 4.934520 7.966619 7.235828 1.787334 0.000000 4.886499 5.077218 2.832282 7.861290 2.196060 8.400437 4.261802 6.765151 1.106246 9.643849 2.599545 3.187069 7.674849 8.759913 3.108163 2.543212 8.804053 7.683571 4.812257 4.968439 7.128962 6.742894 1.786736 1.786406 0.000000 6.231132 5.422560 8.817504 3.530045 9.410884 2.201782 7.894073 4.779830 10.495662 1.105339 8.427893 9.718978 3.810413 3.819684 9.970512 8.680307 2.529164 2.534643 8.430471 7.805788 4.945379 5.684253 11.042018 11.289813 10.161999 0.000000 6.073282 5.459972 8.640572 2.832552 9.428857 2.201263 7.512916 4.276910 10.644176 1.106751 8.363863 9.419667 3.137556 2.621736 9.882831 8.843720 2.554083 3.111637 7.963625 7.234309 4.528258 4.933675 11.290992 11.320401 10.421368 1.787331 0.000000 5.076882 4.890630 7.862187 2.831502 8.402481 2.196125 6.763249 4.262301 9.645028 1.106264 7.677797 8.759744 2.600148 3.183542 8.807107 7.685691 3.108220 2.543768 7.124478 6.740608 4.812515 4.968000 10.163998 10.422211 9.486591 1.786718 1.786384 0.000000 2.3369780 0.3152522 0.3117519 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= 144 145 146 146 146 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 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= 5460 NPrTT= 25462 LenC2= 4873 LenP2D= 14981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.87D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.81278021637 -1110.90052728392 -0.087747067548 -1111.13781218111 -0.237284897188 -1111.13850625949 -0.000694078383 -1111.14234912933 -0.003842869833 -1111.14237217457 -0.000023045240 -1111.14237752982 -0.000005355256 -1111.14242360662 -0.000046076795 -1111.14242393490 -0.000000328282 -1111.14242389745 0.000000037448 -1111.14242397509 -0.000000077640 -1111.14242397648 -0.000000001394 -1111.14242397657 -0.000000000090 -1111.14242397657 0.000000000003 -1111.14242398 14 1.108049553676e+03 -4.102859361532e+03 1.143545458250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02570512e-03 -8.22871277e-01 9.51766103e-03 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 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000565491 0.020017560 -0.066466136 0.001716357 0.023597162 0.066493611 0.005219461 -0.001032724 -0.006406090 -0.005652122 -0.001218044 0.006301675 -0.000190480 -0.000847642 0.003441824 0.000216233 -0.000871646 -0.003518056 0.018372837 -0.018548904 0.008066414 -0.020077504 -0.020590569 -0.008034374 0.004486354 0.002504589 0.000476004 -0.004453400 0.002526420 -0.000394293 -0.006087128 0.001676063 0.005863632 0.005453636 -0.006401905 -0.000200417 0.006047224 0.001580127 -0.005831484 -0.005458925 -0.006334772 0.000296651 0.000733592 -0.000338309 -0.008357498 -0.007076173 0.003733081 -0.002167618 -0.000703434 -0.000192623 0.008385494 0.007045414 0.003765351 0.002104280 -0.000421601 0.002910882 -0.007900644 -0.003690371 -0.005474633 0.001665110 0.000452709 0.003082550 0.007837063 0.003554893 -0.005682650 -0.001576068 0.004976872 0.005906745 0.000027691 0.005679790 -0.005244004 0.000995039 -0.001268540 0.000499684 0.007085949 -0.004979044 0.005868802 -0.000132177 -0.005718999 -0.005262335 -0.000906233 0.001256857 0.000371744 -0.007149348 0.066493611 0.012347974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.16577508259 -1111.16581830544 -0.000043222850 -1111.16581793519 0.000000370255 -1111.16597557206 -0.000157636869 -1111.16597568649 -0.000000114430 -1111.16597564327 0.000000043217 -1111.16597581336 -0.000000170092 -1111.16597581812 -0.000000004764 -1111.16597581824 -0.000000000114 -1111.16597581823 0.000000000009 -1111.16597582 10 1.107085344976e+03 -4.036757662162e+03 1.111135687152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094589 -88.094582 -9.927320 -9.927317 -9.894844 -9.894840 -9.886702 -9.886697 -9.878106 -9.878097 -7.693517 -7.693504 -5.718183 -5.718149 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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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74114 1.22720 0.97952 1.00757 1.08598 0.90800 1.79881 1.80319 1.78985 0.21131 0.21077 0.21337 0.69607 0.75227 0.56515 0.67255 0.73340 0.58791 0.74114 1.22720 0.97952 1.00757 1.08598 0.90798 1.79880 1.80312 1.78992 0.21131 0.21078 0.21335 0.69599 0.75132 0.56617 0.67243 0.73274 0.58868 1.17432 0.81427 0.72692 0.59078 0.86875 0.89145 0.89214 0.06446 0.14471 0.13980 1.17432 0.81427 0.72693 0.59073 0.86892 0.89117 0.89234 0.06462 0.14403 0.14016 1.17430 0.81432 0.72536 0.60050 0.87999 0.88996 0.88291 0.08610 0.13372 0.13302 1.17430 0.81432 0.72537 0.60047 0.87991 0.88976 0.88320 0.08600 0.13406 0.13274 1.17441 0.81416 0.71892 0.78850 0.84052 0.85084 0.92374 0.15360 0.18489 0.24423 1.17441 0.81416 0.71892 0.78849 0.84053 0.85097 0.92358 0.15381 0.18578 0.24323 1.17426 0.81438 0.72527 0.68469 0.89097 0.91315 0.89545 0.17772 0.21711 0.19115 1.17426 0.81438 0.72526 0.68474 0.89089 0.91347 0.89517 0.17758 0.21790 0.19058 0.50888 0.26471 0.51121 0.28935 0.50888 0.26464 0.51120 0.28942 0.51387 0.30071 0.51105 0.27184 0.51386 0.30078 0.51106 0.27173 0.50736 0.23598 0.51054 0.21909 0.50736 0.23595 0.51055 0.21911 0.51116 0.27209 0.51085 0.28474 0.51044 0.27642 0.51116 0.27206 0.51085 0.28474 0.51044 0.27645 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.015953 0.015997 -0.307585 -0.307476 -0.320177 -0.320129 -0.693809 -0.693861 -0.684163 -0.684226 0.226416 0.199442 0.226482 0.199378 0.185427 0.217114 0.185357 0.217205 0.256652 0.270375 0.256685 0.270335 0.216749 0.204412 0.213140 0.216784 0.204413 0.213109 0.00000 -1.96358991e-04 -8.50253175e-01 5.67495329e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -2.1611 0.0144 2.1612 -73.6886 -78.3929 -80.2589 -0.0217 -2.9889 -0.0206 3.7582 -0.9461 -2.8121 -0.0217 -2.9889 -0.0206 0.0166 -13.1549 -0.2709 0.0565 -10.5763 -0.0216 -0.0611 -5.0378 -0.0991 3.6606 -4423.8107 -388.7515 -404.3235 -0.6044 -15.1881 -0.3866 -0.0820 3.7763 0.1701 -781.6989 -803.7755 -137.4276 -0.2085 4.3041 -0.1596 0 -1111.1659758 8.557E-9 1.211E-5 2.7941405,-0.7034007,-2.0907398,-0.0161055,-2.2221535,-0.0153423 C01 [X(C8H18S2)] -0.0001964 -0.8502532 0.005675 @ 0.000022089 0.000005924 -0.000045273 -0.000021286 0.000002648 0.000045187 0.000028801 -0.000005879 0.000010269 -0.000030935 -0.000003468 -0.000013672 0.000019777 -0.000002944 0.000021167 -0.000021075 -0.000003368 -0.000020446 0.000007640 -0.000015273 -0.000009092 -0.000006242 -0.000017820 0.000007588 -0.000003207 0.000008844 -0.000002862 0.000004018 0.000011119 0.000007398 -0.000008473 0.000001706 0.000002156 -0.000012755 0.000005071 -0.000006679 0.000007936 0.000007194 -0.000004952 0.000013566 0.000007797 0.000002023 -0.000001186 0.000006649 -0.000002929 -0.000010544 -0.000003047 0.000002906 0.000000732 0.000002458 0.000003220 0.000012030 -0.000004443 0.000003361 -0.000015603 0.000013497 -0.000007433 0.000003458 -0.000001903 0.000001701 0.000015303 0.000006225 0.000004169 -0.000005373 -0.000003207 -0.000009546 0.000001772 -0.000007847 0.000008449 -0.000003812 -0.000005975 0.000004947 0.000000878 -0.000002111 0.000002069 -0.000000553 -0.000005343 -0.000001669 0.000003000 -0.000000941 -0.000004775 0.000000047 0.000004437 0.000002719 160.2156 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000012386 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.2156 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22717.inp" -scrdir="/scratch/" chk=000012386-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 000012386 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000063 0.000019 0.007119 0.003162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191625e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.3706388350 152 336 152 49 49 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 0 160.2156 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269477 0.000000 2.892009 3.645434 0.000000 3.643676 2.892319 5.913155 0.000000 3.414620 4.515607 1.544507 6.866197 0.000000 4.511573 3.414296 6.865596 1.544409 7.654941 0.000000 1.907285 3.214081 1.535236 4.835052 2.587002 5.968199 0.000000 3.214042 1.907376 4.837180 1.535183 5.971293 2.587023 3.972040 0.000000 4.789854 5.443854 2.565969 8.060785 1.543667 8.734007 3.953149 7.034031 0.000000 5.442044 4.791540 8.061031 2.565714 8.735120 1.543749 7.031804 3.953075 9.902239 0.000000 3.045686 3.052407 1.108569 5.624292 2.187662 6.433887 2.163437 4.407307 2.787124 7.746688 0.000000 3.851068 4.500956 1.111184 6.635008 2.179536 7.693819 2.153832 5.466851 2.810638 8.919842 1.777231 0.000000 3.050415 3.046672 5.622474 1.108549 6.432669 2.187576 4.403562 2.163309 7.744614 2.788315 5.518834 6.395742 0.000000 4.500473 3.851300 6.635823 1.111171 7.694904 2.179367 5.465790 2.153653 8.920381 2.808672 6.398472 7.242563 1.777303 0.000000 3.813328 5.303727 2.178693 7.372416 1.109608 8.264349 2.832139 6.587645 2.183509 9.237921 3.099300 2.516510 6.814446 8.134454 0.000000 2.943756 4.127404 2.172752 6.444583 1.107269 7.075153 2.805766 5.717352 2.183947 8.072113 2.550346 3.089430 5.956089 7.360528 1.777279 0.000000 5.298592 3.809924 7.371036 2.178684 8.263462 1.109608 6.584107 2.830820 9.235747 2.183555 6.814597 8.132798 3.099314 2.517634 8.950450 7.748998 0.000000 4.121760 2.944932 6.444052 2.172829 7.075080 1.107236 5.713834 2.807536 8.070953 2.184047 5.957595 7.359792 2.549147 3.089445 7.749704 6.402790 1.777184 0.000000 2.412647 4.178282 2.202651 5.436767 2.806835 6.627604 1.107535 4.788303 4.266863 7.526791 3.100855 2.589883 4.828761 5.988707 2.603015 3.066776 7.340668 6.419085 0.000000 2.465189 3.217747 2.200343 4.483462 3.543904 5.765920 1.102994 3.490769 4.761611 6.886285 2.551770 2.459579 4.211514 4.944654 3.808320 3.846418 6.268853 5.689676 1.794928 0.000000 4.178418 2.412560 5.440652 2.202608 6.632550 2.807409 4.789532 1.107544 7.531152 4.266358 4.834475 5.991628 3.100802 2.589160 7.345627 6.424709 2.601907 3.070388 5.693926 4.234069 0.000000 3.219046 2.465106 4.485576 2.200288 5.768625 3.543935 3.491376 1.102981 6.888513 4.761271 4.215248 4.945562 2.551100 2.459863 6.271785 5.692468 3.807845 3.847571 4.233471 2.772903 1.794978 0.000000 5.421349 6.234410 3.530147 8.817742 2.201552 9.410452 4.779624 7.896961 1.105338 10.496424 3.809782 3.820901 8.426233 9.719742 2.528550 2.534749 9.969051 8.679845 4.945096 5.684262 8.435605 7.808333 0.000000 5.459077 6.073458 2.832505 8.639924 2.201234 9.427225 4.277898 7.514180 1.106743 10.643763 3.134857 2.623619 8.361700 9.419990 2.554454 3.111601 9.879960 8.842060 4.530864 4.934521 7.966619 7.235827 1.787334 0.000000 4.886499 5.077218 2.832282 7.861290 2.196061 8.400437 4.261803 6.765151 1.106246 9.643849 2.599545 3.187070 7.674850 8.759913 3.108164 2.543212 8.804053 7.683571 4.812258 4.968439 7.128962 6.742894 1.786736 1.786406 0.000000 6.231132 5.422560 8.817504 3.530045 9.410885 2.201782 7.894074 4.779830 10.495661 1.105339 8.427893 9.718978 3.810412 3.819684 9.970512 8.680307 2.529164 2.534643 8.430470 7.805787 4.945379 5.684253 11.042018 11.289813 10.161999 0.000000 6.073283 5.459973 8.640572 2.832552 9.428857 2.201263 7.512916 4.276910 10.644175 1.106751 8.363863 9.419667 3.137555 2.621736 9.882831 8.843720 2.554083 3.111637 7.963625 7.234309 4.528258 4.933675 11.290992 11.320401 10.421368 1.787331 0.000000 5.076882 4.890630 7.862187 2.831503 8.402481 2.196125 6.763249 4.262301 9.645027 1.106264 7.677797 8.759744 2.600148 3.183541 8.807107 7.685691 3.108221 2.543768 7.124478 6.740607 4.812515 4.968001 10.163998 10.422211 9.486591 1.786719 1.786384 0.000000 C8H18S2 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 0 160.2156 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s3;s2s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3369774 0.3152522 0.3117519 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= 5460 NPrTT= 25462 LenC2= 4873 LenP2D= 14981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.87D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.85496743668 -1110.91842432002 -0.063456883340 -1111.15586264632 -0.237438326293 -1111.15744895754 -0.001586311226 -1111.16570894791 -0.008259990364 -1111.16577695622 -0.000068008308 -1111.16578611431 -0.000009158096 -1111.16597654160 -0.000190427292 -1111.16597673050 -0.000000188892 -1111.16597674982 -0.000000019327 -1111.16597678295 -0.000000033131 -1111.16597678390 -0.000000000944 -1111.16597678411 -0.000000000209 -1111.16597678411 -0.000000000005 -1111.16597678 14 1.107085316868e+03 -4.036757613670e+03 1.111135681183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409948. 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= 11628 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= 5.80D-15 1.15D-09 XBig12= 1.68D+02 5.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.80D-15 1.15D-09 XBig12= 7.83D+01 1.84D+00. 84 vectors produced by pass 2 Test12= 5.80D-15 1.15D-09 XBig12= 2.89D-01 5.48D-02. 84 vectors produced by pass 3 Test12= 5.80D-15 1.15D-09 XBig12= 6.58D-05 7.30D-04. 33 vectors produced by pass 4 Test12= 5.80D-15 1.15D-09 XBig12= 2.01D-09 5.35D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.15D-09 XBig12= 5.40D-14 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.869 -11.117 110.719 0.120 -0.084 102.818 222.897 -40.422 230.566 0.439 -0.578 178.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.400S 2017-04-22T10:12:40.000+02:00 -88.09459 -88.09458 -9.92732 -9.92732 -9.89484 -9.89484 -9.88670 -9.88670 -9.87811 -9.87810 -7.69352 -7.69350 -5.71818 -5.71815 -5.71237 -5.71236 -5.70176 -5.70175 -0.74333 -0.72729 -0.69286 -0.67028 -0.63233 -0.59859 -0.55979 -0.53881 -0.51476 -0.49894 -0.41442 -0.41125 -0.40464 -0.38926 -0.38164 -0.37837 -0.35583 -0.35520 -0.34204 -0.32791 -0.31072 -0.29984 -0.29872 -0.29343 -0.29121 -0.28459 -0.27975 -0.27292 -0.26424 -0.20090 -0.20055 -0.08975 0.00797 0.01586 0.07724 0.09724 0.09951 0.11206 0.11836 0.12497 0.13404 0.13608 0.14339 0.15092 0.15272 0.16293 0.16496 0.17826 0.18173 0.18268 0.20019 0.20059 0.21002 0.21030 0.21773 0.22057 0.22975 0.23325 0.26567 0.26994 0.27774 0.27957 0.29623 0.29702 0.29937 0.30231 0.30639 0.32420 0.33089 0.33717 0.34625 0.35659 0.37701 0.39968 0.41170 0.42564 0.43557 0.46119 0.47086 0.47680 0.50032 0.52646 0.52838 0.55091 0.61275 0.63113 0.67655 0.69154 0.72007 0.73131 0.81441 0.87644 0.88207 0.88670 0.94308 0.96893 0.97711 0.99314 1.01768 1.02687 1.04874 1.05763 1.08629 1.08639 1.10554 1.11151 1.11492 1.13051 1.16168 1.17083 1.19329 1.20740 1.22406 1.22714 1.37256 1.37330 5.09516 5.13716 5.14747 5.18901 5.21677 5.21787 7.35317 7.35435 22.48214 22.48546 22.58640 22.58710 22.64242 22.64265 22.66442 22.66627 191.57025 191.58250 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.015967 0.016010 -0.307577 -0.307439 -0.320174 -0.320131 -0.693835 -0.693890 -0.684183 -0.684256 0.226415 0.199441 0.226474 0.199370 0.185427 0.217112 0.185357 0.217204 0.256657 0.270379 0.256693 0.270338 0.216753 0.204417 0.213145 0.216790 0.204420 0.213117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S C C C C C C C C 0.015967 0.016010 0.118278 0.118404 0.082365 0.082430 -0.166799 -0.166860 -0.049868 -0.049929 0.00000 -3.95093249e-04 8.78376344e-03 8.50198169e-01 1.63868558e+02 -1.11170561e+01 1.10718507e+02 1.20247847e-01 -8.41788374e-02 1.02817568e+02 0.0026 0.0030 0.0032 7.7597 11.8840 28.8782 30.8053 31.8645 39.4290 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 29.1196 30.8050 39.3830 72.7066 79.3980 108.3042 119.6681 150.0686 189.9916 230.7231 233.7289 254.3752 266.0395 304.1144 308.5778 412.1927 463.6256 470.8993 582.1624 585.0003 743.0143 744.8796 793.6340 794.4923 867.4327 868.4129 914.0416 915.6210 1016.6054 1016.7476 1061.8403 1064.1145 1068.1973 1070.4249 1106.7006 1108.4420 1192.9056 1193.5003 1221.3629 1224.3032 1267.8667 1273.0392 1288.8148 1292.0182 1303.0428 1303.8689 1355.6850 1356.2261 1387.9730 1388.1871 1422.7379 1423.0172 1458.4919 1459.2952 1474.5746 1474.6375 1478.3807 1478.8500 1486.0608 1486.1793 2957.6895 2957.7795 2970.7417 2970.8752 2972.4304 2972.6093 2996.9223 2997.0347 3014.4708 3014.6915 3036.1465 3036.2124 3069.3938 3069.5448 3073.4193 3073.4572 3079.6547 3080.7854 4.5808 5.0265 3.4336 1.8062 2.0032 2.5133 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