Gaussian 09 GINC-KIMIK2077 CBGUSER 000199334 EM64L-G09RevD.01 2-Nov-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 174.17769999999996 0 1 AuxInfo=1/0/N:9,10,8,7,6,3,4,5,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:21SSOO1O1NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3040.inp" -scrdir="/scratch/" chk=000199334.chk nprocshared=4 mem=3GB #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 000199334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 8 3 4 5 21 7 19 20 8 9 10 11 12 13 14 15 16 17 18 2.0544 1.8159 1.6784 1.4258 1.4225 0.9724 1.5016 1.0138 1.014 1.5477 1.5385 1.5332 1.1136 1.1105 1.0983 1.0946 1.0953 1.0946 1.101 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 7 7 19 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 1 2 2 2 2 2 2 3 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 8 3 4 5 4 5 5 21 19 20 20 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 104.5701 97.9558 109.832 110.0061 104.5708 107.4112 123.7471 116.8661 112.3921 112.2662 107.6727 103.2901 111.1178 109.3917 111.275 111.1394 110.4236 111.9245 111.8195 106.6256 110.1769 110.8971 105.1371 111.7251 112.4216 111.5179 106.9845 106.1614 107.6897 112.0973 112.123 111.8146 106.3238 107.5325 106.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 19 19 19 20 20 20 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 5 7 11 12 21 21 21 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 90.0936 -161.2169 -21.7714 -103.1026 21.0673 135.4672 133.3722 20.4009 -112.6829 -142.7225 97.8778 -24.2986 95.7112 -23.6886 -145.8649 -170.955 63.9621 -52.0202 -51.6637 -176.7466 67.2711 71.8444 -53.2385 -169.2208 -175.6588 64.0382 -57.0274 69.8318 -50.4712 -171.5368 -54.0835 -174.3864 64.548 64.3143 -176.1803 -56.5306 177.7295 -62.7651 56.8846 -58.2772 61.2282 -179.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3833 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00251 0.00316 0.00349 0.00477 0.00527 0.00703 0.01202 0.04371 0.04639 0.04957 0.05265 0.05510 0.05547 0.05625 0.05649 0.05958 0.06122 0.11032 0.12780 0.13583 0.14321 0.14955 0.15091 0.15526 0.15886 0.15977 0.15997 0.16019 0.16111 0.16279 0.16284 0.16709 0.16962 0.19520 0.20010 0.22918 0.24248 0.26411 0.27620 0.28920 0.29826 0.32524 0.32615 0.33081 0.33648 0.33854 0.33868 0.34148 0.34275 0.34361 0.36105 0.45443 0.49392 0.51813 0.55436 1.07166 RFO step: Lambda=-1.00357820D-08. 1 2 0.00062262 0.00000019 0.00000017 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.68466 3.53757 3.51428 3.05816 3.07173 1.89675 2.77411 1.93229 1.93217 2.98927 2.92154 2.91755 2.09901 2.08919 2.09098 2.09234 2.08500 2.08470 2.08457 2.09119 1.67027 1.66500 2.06532 1.85982 1.86889 1.88851 2.06732 1.86989 2.04836 2.04875 2.01009 1.88644 1.88665 1.90665 1.92133 1.91927 1.94231 1.98536 1.85314 1.87811 1.90132 1.94336 1.89891 1.92036 1.94237 1.92060 1.88657 1.89972 1.89328 1.91665 1.93291 1.93718 1.90325 1.89423 1.87862 1.98644 -2.32954 0.05224 -2.15749 -0.06672 1.96425 2.78684 0.66009 -1.58666 -1.27573 2.92828 0.81227 1.23478 -0.84439 -2.96039 -3.00852 1.21140 -0.88287 -0.95145 -3.01473 1.17419 1.19464 -0.86863 -2.96290 -3.13946 1.05302 -1.04626 1.08680 -1.00391 -3.10319 -1.04572 -3.13643 1.04748 1.09551 -3.08464 -0.99902 -3.12005 -1.01702 1.06861 -0.98634 1.11669 -3.08087 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00013 -0.00012 -0.00001 0.00002 -0.00002 -0.00008 0.00001 0.00001 0.00017 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00013 -0.00008 0.00002 0.00002 -0.00004 0.00007 -0.00011 -0.00014 -0.00010 -0.00010 0.00006 0.00001 0.00005 0.00000 -0.00003 0.00005 0.00004 0.00005 -0.00004 -0.00011 0.00003 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00000 0.00006 -0.00008 0.00004 -0.00003 -0.00006 0.00005 0.00008 0.00012 0.00009 -0.00057 -0.00057 -0.00050 0.00059 0.00047 0.00049 0.00033 0.00029 0.00029 -0.00026 -0.00030 -0.00031 0.00021 0.00016 0.00023 0.00025 0.00020 0.00027 0.00025 0.00020 0.00027 0.00035 0.00031 0.00030 0.00040 0.00036 0.00035 0.00038 0.00034 0.00033 0.00047 0.00043 0.00047 0.00036 0.00032 0.00036 0.00041 0.00037 0.00041 0.00021 -0.00008 0.00004 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00008 0.00012 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00004 0.00005 0.00000 0.00003 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00008 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00012 0.00013 0.00014 -0.00020 -0.00027 -0.00023 0.00065 0.00055 0.00057 -0.00012 -0.00009 -0.00012 -0.00008 -0.00004 -0.00007 0.00008 0.00012 0.00015 0.00008 0.00012 0.00016 0.00003 0.00007 0.00011 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00006 0.00007 0.00007 0.00006 0.00007 0.00013 0.00011 0.00012 0.00004 0.00003 0.00004 0.00027 -0.00022 -0.00008 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00022 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00013 0.00025 -0.00013 0.00004 0.00003 -0.00007 0.00009 -0.00014 -0.00014 -0.00006 -0.00005 0.00006 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00004 0.00013 -0.00009 -0.00012 0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00007 -0.00004 0.00004 -0.00006 -0.00006 0.00005 0.00020 0.00025 0.00024 -0.00077 -0.00084 -0.00073 0.00124 0.00101 0.00106 0.00021 0.00021 0.00017 -0.00034 -0.00035 -0.00038 0.00028 0.00028 0.00038 0.00033 0.00032 0.00042 0.00028 0.00028 0.00038 0.00036 0.00032 0.00033 0.00038 0.00035 0.00035 0.00043 0.00040 0.00040 0.00054 0.00049 0.00054 0.00049 0.00043 0.00049 0.00046 0.00040 0.00046 4.68493 3.53736 3.51420 3.05814 3.07176 1.89674 2.77408 1.93229 1.93218 2.98949 2.92153 2.91752 2.09901 2.08920 2.09097 2.09233 2.08501 2.08471 2.08457 2.09118 1.67022 1.66487 2.06557 1.85969 1.86893 1.88854 2.06724 1.86998 2.04822 2.04861 2.01003 1.88639 1.88671 1.90668 1.92133 1.91924 1.94229 1.98538 1.85319 1.87824 1.90124 1.94324 1.89893 1.92036 1.94242 1.92056 1.88658 1.89972 1.89328 1.91672 1.93287 1.93722 1.90319 1.89418 1.87866 1.98664 -2.32930 0.05248 -2.15826 -0.06756 1.96352 2.78808 0.66111 -1.58560 -1.27552 2.92848 0.81244 1.23445 -0.84474 -2.96078 -3.00823 1.21167 -0.88249 -0.95113 -3.01441 1.17462 1.19492 -0.86836 -2.96252 -3.13910 1.05334 -1.04593 1.08718 -1.00356 -3.10284 -1.04529 -3.13603 1.04788 1.09605 -3.08415 -0.99847 -3.11956 -1.01658 1.06910 -0.98589 1.11710 -3.08041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002280 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.243432e-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 1 1 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 8 3 4 5 21 7 19 20 8 9 10 11 12 13 14 15 16 17 18 2.479 1.872 1.8597 1.6183 1.6255 1.0037 1.468 1.0225 1.0225 1.5819 1.546 1.5439 1.1107 1.1056 1.1065 1.1072 1.1033 1.1032 1.1031 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 7 7 19 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 1 2 2 2 2 2 2 3 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 8 3 4 5 4 5 5 21 19 20 20 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 95.6995 95.3975 118.3342 106.5598 107.0794 108.2037 118.4486 107.1368 117.3622 117.3846 115.1698 108.0848 108.097 109.2428 110.0841 109.966 111.2862 113.7529 106.1773 107.6075 108.9379 111.3461 108.7995 110.0284 111.2896 110.0422 108.0927 108.846 108.4772 109.8159 110.7477 110.9923 109.0482 108.5317 107.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 19 19 19 20 20 20 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 5 7 11 12 21 21 21 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 113.8147 -133.4729 2.993 -123.6151 -3.8226 112.5433 159.674 37.8204 -90.909 -73.0941 167.7779 46.5399 70.748 -48.38 -169.6181 -172.3753 69.4078 -50.5846 -54.5143 -172.7312 67.2764 68.4478 -49.7691 -169.7615 -179.8776 60.3336 -59.946 62.269 -57.5198 -177.7995 -59.9153 -179.7041 60.0163 62.7681 -176.7369 -57.2394 -178.7659 -58.2708 61.2266 -56.5133 63.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.17769999999996 AuxInfo=1/0/N:9,10,8,7,6,3,4,5,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:21SSOO1O1NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054400 0.000000 2.827010 1.678376 0.000000 2.870708 1.425797 2.460466 0.000000 2.871174 1.422491 2.503842 2.511932 0.000000 4.055323 5.161845 5.229153 6.497985 4.923545 0.000000 2.791368 3.972522 3.916870 5.250944 4.066293 1.501602 0.000000 1.815943 3.065163 3.659022 4.280311 3.082147 2.391358 1.547675 0.000000 3.106072 4.703339 4.503330 5.755461 5.176031 2.507318 1.538541 2.547624 0.000000 3.332025 3.771905 3.164665 5.094063 3.815366 2.476737 1.533177 2.541145 2.522702 0.000000 2.457839 2.954665 3.684666 4.262164 2.462018 2.659269 2.196428 1.113588 3.512909 2.742635 0.000000 2.384293 3.889379 4.688308 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74112 1.22723 0.97872 1.00681 1.09844 0.83436 1.79355 1.80224 1.80065 0.21070 0.20978 0.21000 0.64833 0.75368 0.73453 0.42759 0.68702 0.64596 0.74097 1.22749 0.97501 1.00751 1.16592 0.43962 1.80076 1.79815 1.80051 0.20769 0.20852 0.20773 0.75602 0.73044 0.75090 0.42775 0.48772 0.29786 1.13235 0.85947 0.93735 0.93486 1.16544 1.06748 1.22799 0.48501 0.33959 0.47532 1.13255 0.85899 0.96417 1.00097 1.02580 1.21455 1.17229 0.28071 0.45744 0.40820 1.13255 0.85899 0.96482 1.00218 1.22724 1.21266 0.97159 0.43644 0.44229 0.23491 1.15937 0.83103 0.83856 0.79141 0.98189 0.97624 1.10683 0.27168 0.19255 0.44024 1.17446 0.81409 0.73825 0.42874 0.80897 0.88448 0.82900 -0.00943 0.01795 0.01534 1.17439 0.81400 0.72504 0.79576 0.82378 0.94468 0.87654 0.11924 0.31804 0.18583 1.17423 0.81427 0.72553 0.69165 0.92102 0.91768 0.88583 0.23587 0.21465 0.15650 1.17419 0.81428 0.72190 0.71364 0.93781 0.85557 0.94155 0.20816 0.12053 0.26187 0.49474 0.16725 0.50389 0.19402 0.51028 0.24608 0.51522 0.26729 0.51346 0.25915 0.51478 0.27281 0.50496 0.20842 0.51088 0.25335 0.50708 0.21175 0.51051 0.22167 0.47235 0.11889 -4.0421 -0.9694 -1.6658 4.4781 -74.1261 -71.0534 -81.4736 -5.9562 -1.1058 3.4948 1.4249 4.4976 -5.9225 -5.9562 -1.1058 3.4948 -81.6019 -23.7121 20.3779 1.6903 -21.2924 12.6645 -0.7129 -13.7505 5.8144 14.4581 -1826.5280 -432.0898 -420.1725 32.5565 49.0370 36.7484 35.3412 54.2210 16.3920 -334.4516 -400.8841 -134.2703 21.5984 -2.0380 28.1381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.17769999999996 AuxInfo=1/0/N:9,10,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:6.1;2.1,3.1,4.3/rA:21S1S3OO1O1NCCCCHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479015 0.000000 3.235928 1.859678 0.000000 3.545780 1.618309 2.800912 0.000000 3.329373 1.625487 2.826532 2.786998 0.000000 4.173239 5.462911 6.085165 6.914219 4.879489 0.000000 2.896927 4.441580 4.893774 5.915502 4.233046 1.467995 0.000000 1.872002 3.251408 4.212776 4.575515 3.144276 2.469611 1.581854 0.000000 3.220892 5.342941 5.665322 6.680622 5.493885 2.440314 1.546014 2.563598 0.000000 3.378163 4.355576 4.257631 5.951294 4.106763 2.456126 1.543903 2.560031 2.550845 0.000000 2.428331 2.804501 3.880566 4.196062 2.219995 2.787552 2.208278 1.110747 3.515042 2.709009 0.000000 2.445143 3.899199 5.125070 4.979709 3.764238 2.671406 2.235543 1.105553 2.887839 3.523394 1.802072 0.000000 2.765795 5.018264 5.147743 6.267621 5.482026 3.405591 2.187752 2.818243 1.106500 2.797921 3.786253 3.283566 0.000000 3.515123 5.764246 6.356630 6.960387 5.923450 2.713986 2.204341 2.798502 1.107217 3.520597 3.841144 2.680795 1.791986 0.000000 4.245464 6.264485 6.392250 7.666423 6.326476 2.690317 2.185561 3.528017 1.103333 2.797644 4.362887 3.876435 1.797334 1.793769 0.000000 4.343815 5.427806 5.150774 7.021888 5.161660 2.729420 2.180686 3.523479 2.765602 1.103175 3.746296 4.377858 3.105802 3.791255 2.556778 0.000000 2.929964 3.873319 3.455187 5.416432 3.997152 3.418918 2.192516 2.790382 2.839937 1.103105 2.992896 3.845094 2.637471 3.848172 3.207929 1.796705 0.000000 3.809590 4.161605 4.121217 5.776294 3.550483 2.704649 2.198259 2.819921 3.517337 1.106612 2.511698 3.783258 3.827345 4.374715 3.797337 1.793763 1.783575 0.000000 4.641225 5.479007 6.113564 6.948411 4.612944 1.022521 2.140180 2.862111 3.382368 2.667422 2.772638 3.136165 4.264753 3.717082 3.598468 2.967600 3.700310 2.486202 0.000000 4.543030 6.016946 6.824704 7.355258 5.481213 1.022462 2.140377 2.843726 2.657210 3.397171 3.308354 2.634938 3.701606 2.502665 2.929111 3.641475 4.278420 3.705621 1.726348 0.000000 4.142006 2.359203 1.003715 2.808832 3.231729 6.995809 5.857602 5.121225 6.667624 5.174399 4.685444 5.990761 6.144675 7.347865 7.388269 6.041241 4.394400 4.928737 6.948922 7.742940 0.000000 1.7650043 0.4831583 0.4664379 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3753 LenP2D= 12026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.84D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1233.99510797134 -1233.63256927207 0.362538699276 -1234.34158051290 -0.709011240830 -1234.56581485894 -0.224234346046 -1234.57140916220 -0.005594303252 -1234.59954831090 -0.028139148708 -1234.60178816560 -0.002239854701 -1234.60209769693 -0.000309531327 -1234.60213466976 -0.000036972830 -1234.60213977809 -0.000005108332 -1234.60203930631 0.000100471786 -1234.60203944620 -0.000000139896 -1234.60203943217 0.000000014034 -1234.60203959730 -0.000000165133 -1234.60203961975 -0.000000022447 -1234.60203962033 -0.000000000582 -1234.60203962048 -0.000000000148 -1234.60203962049 -0.000000000010 -1234.60203962049 -0.000000000005 -1234.60203962 19 1.232458715427e+03 -4.598616893594e+03 1.291545702869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59028029e+00 -3.81390425e-01 -6.55375018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034975689 0.064774864 -0.046922210 -0.094299219 -0.017833988 -0.065776940 -0.037331880 -0.049274387 -0.017455551 0.189635920 0.045258570 -0.094983323 -0.011628950 -0.028514568 0.215808777 0.006599711 -0.003031722 -0.003792998 -0.009949662 0.001760057 0.008580001 -0.015974007 -0.000307672 0.023476333 0.001764060 -0.002597568 -0.007098843 0.005714245 -0.004205227 -0.001083163 0.001446432 -0.000639266 -0.006994980 0.000805153 -0.002876724 -0.003925913 0.004109108 -0.000413084 -0.002588885 -0.001596963 0.008513928 0.001793461 -0.006175461 -0.004033321 0.001775897 -0.008711516 -0.001252502 -0.001691055 0.000930122 0.001859163 -0.000174406 0.001031560 0.000535748 0.005302211 -0.002527689 -0.012453821 0.005655369 -0.004459341 0.013949675 -0.001932257 0.015594065 -0.009218157 -0.007971522 0.215808777 0.044033115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.71304176445 -1234.71304914133 -0.000007376878 -1234.71304493729 0.000004204039 -1234.71304930518 -0.000004367891 -1234.71304943678 -0.000000131603 -1234.71304945096 -0.000000014181 -1234.71304946817 -0.000000017205 -1234.71304946882 -0.000000000655 -1234.71304946925 -0.000000000431 -1234.71304946924 0.000000000007 -1234.71304946925 -0.000000000008 -1234.71304946926 -0.000000000003 -1234.71304947 12 1.230503724420e+03 -4.464524347812e+03 1.226420229634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.311542 -88.120710 -18.811601 -18.801610 -18.800235 -14.008800 -9.971847 -9.943692 -9.901319 -9.892178 -7.902153 -7.719438 -5.922240 -5.921371 -5.918093 -5.744594 -5.738389 -5.727597 -1.006591 -0.925678 -0.909555 -0.842118 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74118 1.22714 0.98021 1.00680 1.10346 0.89898 1.78801 1.80823 1.79458 0.21395 0.21011 0.21234 0.54193 0.81450 0.63539 0.47876 0.89583 0.56030 0.74118 1.22717 0.97945 1.00517 1.18906 0.57592 1.79702 1.79492 1.79545 0.20914 0.21066 0.20949 0.69523 0.65472 0.67490 0.40343 0.49998 0.36763 1.13269 0.85915 0.96897 0.96301 1.10668 1.01025 1.21014 0.40199 0.37551 0.53025 1.13291 0.85884 0.98794 1.01318 0.87344 1.13611 1.23356 0.30905 0.45962 0.49202 1.13289 0.85887 0.98501 1.01403 1.17912 1.18351 0.88420 0.46904 0.48983 0.30768 1.15925 0.83124 0.82722 0.76572 1.10648 1.02011 0.96279 0.43229 0.25708 0.20999 1.17450 0.81409 0.73961 0.44271 0.80597 0.88755 0.81580 -0.03095 0.02507 0.03068 1.17445 0.81401 0.72161 0.82703 0.83172 0.94177 0.84286 0.13962 0.30885 0.17725 1.17427 0.81426 0.72680 0.69570 0.91880 0.91151 0.87488 0.21698 0.19859 0.15203 1.17424 0.81429 0.72468 0.69713 0.93628 0.84748 0.93009 0.21318 0.11450 0.22592 0.49537 0.17906 0.50802 0.21071 0.50642 0.26693 0.51042 0.28359 0.50862 0.25088 0.50911 0.26122 0.50597 0.25375 0.50976 0.27770 0.49713 0.21126 0.49830 0.21502 0.47342 0.14766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O N C C C C H H H H H H H H H H H 0.088303 0.969484 -0.558648 -0.496677 -0.504190 -0.572164 0.294983 -0.779177 -0.683816 -0.677782 0.325570 0.281267 0.226656 0.205991 0.240501 0.229666 0.240284 0.212544 0.291607 0.286677 0.378920 0.00000 -1.60431773e+00 6.38694012e-02 2.18643035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0778 0.1623 0.5557 4.1187 -78.1547 -72.6317 -77.8889 -11.4573 -4.6746 2.2664 -1.9296 3.5934 -1.6638 -11.4573 -4.6746 2.2664 -36.7163 -9.9545 49.4543 -2.5558 -25.1472 12.5969 -23.2107 1.1153 18.6582 1.4563 -2486.9819 -439.5643 -460.0629 -65.7269 -11.7529 52.2614 35.9675 -26.2635 22.9260 -378.0206 -443.9897 -157.7003 45.0252 -12.2328 36.3479 0 -1234.7130495 4.398E-9 1.311E-5 -1.4346415,2.6716228,-1.2369813,-8.5182077,-3.4754472,1.6850144 C01 [X(C4H11N1O3S2)] -1.6043177 0.0638694 0.218643 @ -0.000029661 -0.000000504 0.000011188 0.000024842 -0.000018637 -0.000012927 0.000001247 0.000008672 0.000019520 -0.000004069 -0.000013233 -0.000000246 -0.000006656 0.000004641 0.000008526 -0.000003690 0.000006695 0.000007778 -0.000032105 -0.000009394 -0.000003329 0.000052484 0.000012611 -0.000028490 0.000009891 -0.000005631 -0.000007426 0.000001628 0.000016164 0.000020191 -0.000004523 0.000004206 -0.000002435 -0.000001793 0.000003844 -0.000007900 -0.000000068 -0.000010301 -0.000004041 0.000002378 -0.000002956 -0.000013592 -0.000001664 -0.000003276 -0.000001236 -0.000004116 -0.000006102 0.000006448 -0.000006443 -0.000004197 0.000005881 -0.000008019 0.000004880 0.000009281 0.000005439 0.000013280 -0.000007179 0.000009520 0.000014675 -0.000014606 -0.000004623 -0.000015437 0.000014594 174.17769999999996 AuxInfo=1/0/N:9,10,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:6.1;2.1,3.1,4.3/rA:21S1S3OO1O1NCCCCHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000199334 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H11NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.17769999999996 0 1 AuxInfo=1/0/N:9,10,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:6.1;2.1,3.1,4.3/rA:21S1S3OO1O1NCCCCHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4155.inp" -scrdir="/scratch/" chk=000199334-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 000199334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 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 (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| 0.000091 0.000041 0.138435 0.037392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.731148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.8873680488 138 308 138 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 21 21 21 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 0 174.17769999999996 AuxInfo=1/0/N:9,10,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:6.1;2.1,3.1,4.3/rA:21S1S3OO1O1NCCCCHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479015 0.000000 3.235928 1.859678 0.000000 3.545779 1.618309 2.800911 0.000000 3.329373 1.625487 2.826532 2.786997 0.000000 4.173239 5.462911 6.085165 6.914219 4.879490 0.000000 2.896926 4.441580 4.893774 5.915501 4.233046 1.467995 0.000000 1.872002 3.251408 4.212776 4.575515 3.144277 2.469610 1.581853 0.000000 3.220892 5.342941 5.665322 6.680622 5.493885 2.440314 1.546015 2.563598 0.000000 3.378163 4.355576 4.257632 5.951294 4.106764 2.456127 1.543904 2.560031 2.550845 0.000000 2.428331 2.804501 3.880566 4.196062 2.219996 2.787551 2.208277 1.110747 3.515042 2.709009 0.000000 2.445144 3.899200 5.125071 4.979709 3.764239 2.671405 2.235542 1.105554 2.887840 3.523395 1.802072 0.000000 2.765795 5.018264 5.147744 6.267621 5.482027 3.405591 2.187753 2.818243 1.106500 2.797921 3.786253 3.283566 0.000000 3.515123 5.764246 6.356630 6.960387 5.923450 2.713986 2.204341 2.798502 1.107217 3.520597 3.841144 2.680794 1.791986 0.000000 4.245464 6.264486 6.392250 7.666423 6.326476 2.690317 2.185562 3.528017 1.103333 2.797644 4.362887 3.876435 1.797335 1.793770 0.000000 4.343815 5.427806 5.150774 7.021888 5.161661 2.729420 2.180687 3.523479 2.765603 1.103174 3.746296 4.377858 3.105803 3.791256 2.556778 0.000000 2.929963 3.873319 3.455188 5.416431 3.997153 3.418918 2.192517 2.790382 2.839937 1.103106 2.992896 3.845094 2.637472 3.848173 3.207929 1.796705 0.000000 3.809590 4.161605 4.121217 5.776293 3.550483 2.704649 2.198259 2.819920 3.517337 1.106612 2.511698 3.783258 3.827346 4.374716 3.797337 1.793762 1.783576 0.000000 4.641225 5.479007 6.113564 6.948411 4.612945 1.022522 2.140180 2.862112 3.382369 2.667422 2.772638 3.136165 4.264753 3.717083 3.598467 2.967600 3.700310 2.486202 0.000000 4.543030 6.016947 6.824704 7.355258 5.481213 1.022462 2.140377 2.843726 2.657210 3.397172 3.308354 2.634938 3.701606 2.502666 2.929111 3.641475 4.278421 3.705622 1.726348 0.000000 4.142007 2.359203 1.003715 2.808832 3.231730 6.995809 5.857602 5.121226 6.667625 5.174399 4.685445 5.990762 6.144676 7.347865 7.388269 6.041241 4.394400 4.928738 6.948923 7.742941 0.000000 C4H11NO3S2 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 0 174.17769999999996 AuxInfo=1/0/N:9,10,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:6.1;2.1,3.1,4.3/rA:21S1S3OO1O1NCCCCHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s1s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7650044 0.4831583 0.4664379 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= 4095 NPrTT= 19547 LenC2= 3753 LenP2D= 12026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.84D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1234.04707674309 -1234.26004092073 -0.212964177640 -1233.97186225680 0.288178663928 -1232.75035230915 1.221509947648 -1232.75024874590 0.000103563254 -1232.47092714287 0.279321603026 -1230.47885697950 1.992070163368 -1228.88946059738 1.589396382124 -1234.06326308490 -5.173802487521 -1231.88241318511 2.180849899791 -1234.55792989370 -2.675516708589 -1234.38146255820 0.176467335496 -1234.45382929986 -0.072366741662 -1234.56497910280 -0.111149802939 -1234.70283455065 -0.137855447846 -1234.71171417514 -0.008879624494 -1234.71276324570 -0.001049070558 -1234.71300578629 -0.000242540590 -1234.71304343725 -0.000037650960 -1234.71304543201 -0.000001994764 -1234.71304577925 -0.000000347238 -1234.71304579283 -0.000000013581 -1234.71304580654 -0.000000013708 -1234.71304580788 -0.000000001342 -1234.71304580815 -0.000000000267 -1234.71304580817 -0.000000000021 -1234.71304581 26 1.230503639398e+03 -4.464524394378e+03 1.226420341123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347488. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.61D-15 1.52D-09 XBig12= 6.58D+03 7.54D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.61D-15 1.52D-09 XBig12= 1.03D+03 6.09D+00. 63 vectors produced by pass 2 Test12= 6.61D-15 1.52D-09 XBig12= 1.12D+01 3.84D-01. 63 vectors produced by pass 3 Test12= 6.61D-15 1.52D-09 XBig12= 1.30D-02 2.45D-02. 39 vectors produced by pass 4 Test12= 6.61D-15 1.52D-09 XBig12= 2.85D-06 1.52D-04. 6 vectors produced by pass 5 Test12= 6.61D-15 1.52D-09 XBig12= 2.42D-10 2.36D-06. 3 vectors produced by pass 6 Test12= 6.61D-15 1.52D-09 XBig12= 2.81D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.242 -9.187 101.120 -12.127 3.623 89.879 974.400 -107.727 323.785 -50.150 48.758 203.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.400S Thu Nov 2 15:00:02 2017 -88.31155 -88.12070 -18.81160 -18.80161 -18.80023 -14.00879 -9.97185 -9.94369 -9.90133 -9.89218 -7.90216 -7.71943 -5.92224 -5.92138 -5.91810 -5.74459 -5.73838 -5.72759 -1.00659 -0.92567 -0.90955 -0.84211 -0.73879 -0.68842 -0.64058 -0.63608 -0.58705 -0.51703 -0.48013 -0.47584 -0.45514 -0.43816 -0.42573 -0.40965 -0.40399 -0.37018 -0.35619 -0.34655 -0.34145 -0.33091 -0.31963 -0.31227 -0.29232 -0.28530 -0.27317 -0.26820 -0.25846 -0.23305 -0.20690 -0.18234 -0.10465 -0.04437 -0.01716 0.01954 0.04360 0.05472 0.09284 0.09818 0.11131 0.11503 0.11610 0.13997 0.14729 0.15394 0.17645 0.18666 0.18691 0.19519 0.21749 0.26104 0.28230 0.28773 0.29203 0.30722 0.34045 0.34418 0.37827 0.38541 0.40433 0.42582 0.44698 0.45191 0.47743 0.48446 0.49886 0.51568 0.53146 0.56959 0.58192 0.59893 0.60359 0.61704 0.63272 0.68900 0.70623 0.71468 0.73572 0.75821 0.77461 0.78067 0.80366 0.83490 0.89308 0.90553 0.94364 0.96036 0.99445 1.02388 1.06691 1.10233 1.11273 1.13143 1.14848 1.18338 1.22814 1.25725 1.29359 1.32680 1.43470 1.52508 4.98079 5.02147 5.03863 5.11887 5.12998 5.19894 7.09444 7.32847 22.47082 22.60284 22.62282 22.63114 31.44888 41.33306 41.36582 41.42404 191.28608 191.55428 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 S S O O O N C C C C H H H H H H H H H H H 0.088462 0.969256 -0.558570 -0.496683 -0.504120 -0.572161 0.295011 -0.779227 -0.683832 -0.677744 0.325555 0.281249 0.226650 0.206002 0.240506 0.229659 0.240262 0.212561 0.291595 0.286657 0.378912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O O O N C C C C 0.088462 0.969256 -0.179659 -0.496683 -0.504120 0.006091 0.295011 -0.172422 -0.010674 0.004739 0.00000 1.60235224e+00 -2.41185277e-01 -1.76104687e-02 2.34241831e+02 -9.18730771e+00 1.01120011e+02 -1.21270514e+01 3.62330712e+00 8.98793204e+01 -16.5344 -10.8818 -0.0017 -0.0014 0.0017 7.0779 24.2985 38.4692 63.3257 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 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