Gaussian 09 GINC-KIMIK2029 CBGUSER 000235595 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.25729999999976 0 1 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4100.inp" -scrdir="/scratch/" chk=000235595.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 25 3 4 5 11 15 32 37 19 14 19 31 23 38 39 10 13 15 12 16 12 17 26 14 27 18 17 18 28 29 30 20 21 22 24 33 25 34 24 25 35 36 1.6902 1.4364 1.441 1.7208 1.376 0.9929 0.9681 1.2129 1.422 1.4265 1.0246 1.3971 1.0069 1.0071 1.4178 1.4204 1.4424 1.4292 1.4334 1.3745 1.4188 1.0964 1.39 1.0879 1.435 1.3792 1.3682 1.0928 1.0948 1.099 1.4852 1.4071 1.4044 1.3878 1.0939 1.3883 1.0921 1.4173 1.4178 1.0869 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 3 4 4 5 15 1 14 14 19 23 23 38 10 10 13 9 9 12 1 1 12 10 10 11 9 9 14 7 7 13 2 2 9 10 10 18 11 11 15 14 14 16 6 6 7 19 19 21 20 20 24 20 20 25 8 8 24 21 21 23 22 22 23 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 11 5 11 11 32 37 19 31 31 38 39 39 13 15 15 12 16 16 12 17 17 11 26 26 14 27 27 13 18 18 9 17 17 18 28 28 15 29 29 16 30 30 7 20 20 21 22 22 24 33 33 25 34 34 24 25 25 23 35 35 23 36 36 106.0929 103.2197 100.3481 120.7712 110.7645 112.9438 111.6057 115.8955 126.7067 115.8007 117.445 119.0276 118.9733 114.5128 120.2198 117.4551 122.325 119.8635 118.5425 121.5939 120.3986 118.2438 121.3572 120.3699 118.5034 121.1256 119.9178 118.5808 121.5014 118.2042 121.6322 120.1618 121.9307 115.7268 122.3423 121.149 118.5227 120.3282 118.6116 121.1325 120.2542 120.0089 119.1667 120.824 121.7493 125.0112 113.2291 118.3068 121.8149 119.8113 120.5441 119.4005 120.0549 120.5683 119.9373 119.4878 119.9833 119.9557 119.9914 119.5317 120.1036 120.3646 119.5343 120.1693 120.2963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 5 11 3 3 4 4 5 5 32 32 19 19 31 31 14 14 31 31 38 38 39 39 13 13 15 15 10 10 15 15 10 10 13 13 9 9 16 16 9 9 12 12 1 1 17 17 1 1 12 12 9 9 27 27 7 7 13 13 2 2 9 9 10 10 28 28 6 6 7 7 19 19 22 22 19 19 21 21 20 20 33 33 20 20 34 34 8 8 25 25 8 8 24 24 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 3 3 11 11 11 11 11 11 15 15 14 14 14 14 19 19 19 19 23 23 23 23 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 37 37 37 12 17 12 17 12 17 9 17 13 18 13 18 6 20 6 20 24 25 24 25 12 16 12 16 14 27 14 27 2 17 2 17 11 26 11 26 18 28 18 28 10 26 10 26 15 29 15 29 7 18 7 18 16 30 16 30 11 29 11 29 14 30 14 30 21 22 21 22 24 33 24 33 25 34 25 34 23 35 23 35 23 36 23 36 21 35 21 35 22 36 22 36 99.7082 -28.2251 -144.9659 -87.0629 92.7129 24.6889 -155.5353 163.6845 -16.5397 0.6778 -179.4569 -177.5525 2.9377 -0.1398 -179.6497 3.2418 -177.87 -174.1333 4.7549 -165.4523 17.5803 -17.2786 165.754 179.9735 -0.0922 0.096 -179.9697 -0.0039 179.9051 179.8674 -0.2236 179.8429 -0.0136 -0.0318 -179.8883 -0.014 -179.6371 -179.9462 0.4306 0.0651 -179.8961 179.9982 0.037 179.614 -0.7729 -0.1547 179.4584 -179.5394 0.923 0.2341 -179.3035 -179.3897 0.1277 0.7041 -179.7786 179.3449 -0.881 -0.1555 179.6185 179.9873 -0.471 -0.148 179.3938 0.0571 -179.7131 -179.9824 0.2474 49.0401 -127.9761 -129.8056 53.1782 -178.5858 1.1633 -1.5079 178.2412 178.1085 -0.9466 1.1362 -177.919 0.6532 -179.2246 -179.0943 1.028 0.0764 179.9234 179.1358 -1.0172 -176.3999 3.4775 0.5664 -179.5562 176.036 -3.8108 -0.9312 179.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12415 LenP2D= 38763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00233 0.00400 0.01097 0.01365 0.01374 0.01436 0.01664 0.01690 0.01723 0.01727 0.01750 0.01766 0.01800 0.01833 0.01874 0.01903 0.01929 0.01967 0.01991 0.02008 0.02021 0.02035 0.02051 0.02073 0.02083 0.02103 0.02121 0.02130 0.02160 0.02199 0.02223 0.02232 0.04981 0.10712 0.12807 0.15105 0.15567 0.15691 0.15938 0.15944 0.15993 0.15999 0.16000 0.16000 0.16001 0.16007 0.16013 0.16045 0.16079 0.17176 0.18974 0.21774 0.21987 0.22329 0.22686 0.22971 0.23176 0.23598 0.23783 0.24153 0.24513 0.24660 0.24930 0.24960 0.25003 0.25115 0.25336 0.27035 0.28923 0.33249 0.34016 0.34112 0.34281 0.34376 0.34428 0.34498 0.34681 0.35071 0.35183 0.35272 0.36994 0.38331 0.38826 0.39096 0.40011 0.40525 0.40901 0.41128 0.41887 0.42218 0.42740 0.43737 0.44315 0.45017 0.46134 0.46176 0.46476 0.46715 0.46962 0.47585 0.48727 0.49057 0.49340 0.49953 0.52896 0.54243 0.54993 0.68756 0.95893 0.99271 RFO step: Lambda=-4.51482220D-08. 1 2 3 0.00153466 0.00000240 0.00000000 0.00000215 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.51927 3.05800 3.05891 3.52436 2.64633 1.86701 1.89286 2.40125 2.67216 2.66525 1.93103 2.62443 1.92038 1.92051 2.74007 2.69560 2.73548 2.70127 2.70815 2.62179 2.67306 2.06776 2.66204 2.07902 2.71960 2.63864 2.62820 2.07055 2.06523 2.06122 2.82303 2.68807 2.68941 2.64616 2.06903 2.65348 2.07475 2.70003 2.69811 2.07209 2.07204 1.89359 1.88375 1.67826 2.10202 1.92316 1.93419 1.95764 1.87030 2.24962 2.01391 2.01902 2.11336 2.10899 2.06078 2.07435 2.06418 2.14460 2.10004 2.06575 2.11739 2.05617 2.04774 2.17923 2.05264 2.11400 2.11641 2.12125 2.10519 2.05673 2.06000 2.13702 2.08615 2.14084 2.02575 2.11660 2.13253 2.06686 2.08380 2.05366 2.12571 2.10370 2.08628 2.07048 2.12641 2.13787 2.13218 2.01301 2.04726 2.17768 2.05788 2.12000 2.05558 2.10761 2.11688 2.11533 2.04985 2.10752 2.10807 2.06757 2.10186 2.09415 2.08717 2.10195 2.09334 2.08779 1.23843 -1.06615 -3.06013 -1.63477 1.51610 0.32541 -2.80691 2.69612 -0.43620 0.04796 -3.09586 -3.11737 0.03157 -0.01641 3.13253 0.08819 -3.07045 -3.01267 0.11187 -3.13699 -0.00396 -0.00665 3.12638 3.13425 -0.01000 0.00350 -3.14075 0.00875 -3.12746 3.13897 0.00277 3.13871 -0.00055 0.00842 -3.13083 -0.00694 -3.13111 3.13739 0.01323 0.00271 -3.13699 -3.14157 0.00192 -3.12361 0.00053 0.00794 3.13208 3.12654 0.00175 -0.00505 -3.12985 -3.13447 0.00000 0.00188 3.13636 3.12667 -0.02083 -0.00748 3.12821 -3.13828 -0.01326 0.00113 3.12614 0.00607 -3.12941 -3.13743 0.01027 0.27425 -2.83773 -2.85036 0.32085 -3.13594 0.00214 -0.02188 3.11620 3.12828 0.03890 0.01646 -3.07291 0.00974 -3.13381 -3.12824 0.01140 0.00102 -3.12495 3.09228 -0.03369 3.14138 0.00174 0.00816 -3.13148 3.13651 -0.02066 -0.01345 3.11256 -0.00002 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 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0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00015 0.00026 -0.00030 -0.00006 0.00024 -0.00004 -0.00007 0.00021 -0.00001 -0.00017 0.00018 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00005 0.00005 -0.00003 -0.00008 0.00011 -0.00006 0.00004 0.00002 -0.00005 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00003 0.00002 -0.00010 -0.00014 0.00024 -0.00013 0.00021 -0.00008 0.00005 -0.00010 0.00005 0.00005 0.00022 -0.00025 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00023 0.00022 0.00032 0.00183 0.00153 0.00159 0.00130 0.00169 0.00139 0.00584 0.00553 0.00023 0.00039 0.00042 0.00057 -0.00057 -0.00053 -0.00075 -0.00072 0.00122 0.00155 -0.00101 -0.00069 -0.00079 -0.00062 -0.00063 -0.00047 0.00062 0.00114 0.00046 0.00097 0.00044 0.00076 0.00060 0.00091 0.00012 0.00023 -0.00005 0.00006 0.00022 0.00015 0.00038 0.00032 0.00001 -0.00010 0.00032 0.00021 0.00010 -0.00027 -0.00021 -0.00058 -0.00005 -0.00020 -0.00055 -0.00070 -0.00038 -0.00015 -0.00022 0.00001 -0.00005 0.00031 -0.00035 0.00002 0.00021 -0.00003 0.00027 0.00004 -0.00198 -0.00227 -0.00202 -0.00230 -0.00006 -0.00010 0.00020 0.00017 0.00020 -0.00016 -0.00008 -0.00044 -0.00015 -0.00005 -0.00012 -0.00002 -0.00009 -0.00023 0.00027 0.00012 0.00029 0.00019 -0.00003 -0.00012 -0.00018 -0.00003 0.00014 0.00029 3.51931 3.05786 3.05891 3.52453 2.64641 1.86704 1.89283 2.40138 2.67222 2.66508 1.93101 2.62442 1.92037 1.92050 2.74009 2.69559 2.73542 2.70128 2.70813 2.62176 2.67302 2.06776 2.66202 2.07901 2.71960 2.63865 2.62819 2.07054 2.06523 2.06123 2.82304 2.68809 2.68939 2.64613 2.06902 2.65349 2.07476 2.70003 2.69810 2.07208 2.07203 1.89344 1.88401 1.67797 2.10196 1.92340 1.93414 1.95757 1.87052 2.24961 2.01374 2.01920 2.11336 2.10897 2.06078 2.07437 2.06417 2.14459 2.10002 2.06574 2.11743 2.05617 2.04769 2.17928 2.05264 2.11395 2.11646 2.12123 2.10511 2.05684 2.05994 2.13706 2.08616 2.14079 2.02575 2.11665 2.13252 2.06687 2.08379 2.05359 2.12577 2.10371 2.08628 2.07045 2.12643 2.13776 2.13204 2.01325 2.04713 2.17789 2.05781 2.12005 2.05547 2.10766 2.11693 2.11555 2.04960 2.10753 2.10808 2.06754 2.10186 2.09413 2.08719 2.10195 2.09332 2.08782 1.23866 -1.06592 -3.05981 -1.63294 1.51763 0.32700 -2.80561 2.69780 -0.43481 0.05380 -3.09032 -3.11714 0.03195 -0.01598 3.13310 0.08762 -3.07098 -3.01342 0.11116 -3.13577 -0.00241 -0.00766 3.12569 3.13347 -0.01062 0.00287 -3.14122 0.00937 -3.12632 3.13944 0.00374 3.13915 0.00021 0.00902 -3.12992 -0.00682 -3.13088 3.13734 0.01328 0.00293 -3.13683 -3.14119 0.00224 -3.12361 0.00043 0.00826 3.13229 3.12664 0.00148 -0.00527 -3.13043 -3.13452 -0.00020 0.00133 3.13566 3.12629 -0.02098 -0.00770 3.12821 -3.13833 -0.01295 0.00078 3.12616 0.00628 -3.12944 -3.13716 0.01030 0.27226 -2.83999 -2.85238 0.31855 -3.13601 0.00204 -0.02168 3.11637 3.12848 0.03875 0.01638 -3.07335 0.00959 -3.13386 -3.12835 0.01138 0.00093 -3.12518 3.09255 -0.03356 -3.14151 0.00194 0.00814 -3.13160 3.13634 -0.02069 -0.01331 3.11285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.007803 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.111591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 25 3 4 5 11 15 32 37 19 14 19 31 23 38 39 10 13 15 12 16 12 17 26 14 27 18 17 18 28 29 30 20 21 22 24 33 25 34 24 25 35 36 1.8623 1.6182 1.6187 1.865 1.4004 0.988 1.0017 1.2707 1.414 1.4104 1.0219 1.3888 1.0162 1.0163 1.45 1.4264 1.4476 1.4295 1.4331 1.3874 1.4145 1.0942 1.4087 1.1002 1.4392 1.3963 1.3908 1.0957 1.0929 1.0908 1.4939 1.4225 1.4232 1.4003 1.0949 1.4042 1.0979 1.4288 1.4278 1.0965 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 3 4 4 5 15 1 14 14 19 23 23 38 10 10 13 9 9 12 1 1 12 10 10 11 9 9 14 7 7 13 2 2 9 10 10 18 11 11 15 14 14 16 6 6 7 19 19 21 20 20 24 20 20 25 8 8 24 21 21 23 22 22 23 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 11 5 11 11 32 37 19 31 31 38 39 39 13 15 15 12 16 16 12 17 17 11 26 26 14 27 27 13 18 18 9 17 17 18 28 28 15 29 29 16 30 30 7 20 20 21 22 22 24 33 33 25 34 34 24 25 25 23 35 35 23 36 36 108.4949 107.9308 96.1574 120.4368 110.1891 110.8209 112.1645 107.1605 128.8936 115.3883 115.6812 121.0868 120.8359 118.0742 118.8515 118.2687 122.8767 120.3235 118.3589 121.3175 117.8097 117.3271 124.8608 117.6078 121.1231 121.2614 121.5389 120.6186 117.8418 118.0292 122.4421 119.5273 122.6608 116.0671 121.272 122.185 118.4222 119.3927 117.6658 121.7941 120.533 119.535 118.6298 121.8343 122.4908 122.1649 115.3369 117.2991 124.7721 117.9081 121.4669 117.7758 120.757 121.2885 121.1997 117.4475 120.7521 120.7833 118.4628 120.4279 119.9861 119.5859 120.4326 119.9398 119.6216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 5 11 3 3 4 4 5 5 32 32 19 19 31 31 14 14 31 31 38 38 39 39 13 13 15 15 10 10 15 15 10 10 13 13 9 9 16 16 9 9 12 12 1 1 17 17 1 1 12 12 9 9 27 27 7 7 13 13 2 2 9 9 10 10 28 28 6 6 7 7 19 19 22 22 19 19 21 21 20 20 33 33 20 20 34 34 8 8 25 25 8 8 24 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 3 3 11 11 11 11 11 11 15 15 14 14 14 14 19 19 19 19 23 23 23 23 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 37 37 37 12 17 12 17 12 17 9 17 13 18 13 18 6 20 6 20 24 25 24 25 12 16 12 16 14 27 14 27 2 17 2 17 11 26 11 26 18 28 18 28 10 26 10 26 15 29 15 29 7 18 7 18 16 30 16 30 11 29 11 29 14 30 14 30 21 22 21 22 24 33 24 33 25 34 25 34 23 35 23 35 23 36 23 36 21 35 21 35 22 36 22 70.957 -61.0857 -175.3326 -93.6654 86.866 18.6446 -160.824 154.4762 -24.9925 2.7479 -177.3794 -178.6121 1.8085 -0.94 179.4806 5.0531 -175.9238 -172.6133 6.4098 -179.7362 -0.2269 -0.3811 179.1282 179.5795 -0.5729 0.2006 -179.9518 0.5012 -179.1903 179.85 0.1585 179.8349 -0.0313 0.4826 -179.3836 -0.3977 -179.3992 179.7593 0.7578 0.1554 -179.7361 -179.9986 0.1099 -178.9698 0.0302 0.4548 179.4549 179.1376 0.1002 -0.2896 -179.327 -179.5919 0.0002 0.1079 179.6999 179.1449 -1.1937 -0.4284 179.233 -179.81 -0.7599 0.0645 179.1147 0.348 -179.3022 -179.7615 0.5883 15.7132 -162.5899 -163.3134 18.3835 -179.6764 0.1224 -1.2537 178.5451 179.237 2.229 0.9433 -176.0647 0.5581 -179.5542 -179.2347 0.653 0.0583 -179.0462 177.1745 -1.93 -180.0119 0.0999 0.4676 -179.4206 179.7088 -1.1838 -0.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 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0.51552 0.22961 0.50284 0.19446 0.49935 0.18260 0.49450 0.18855 0.48323 0.16005 0.51407 0.22835 0.51774 0.23007 0.51801 0.24759 0.51843 0.24853 0.47758 0.12270 0.50259 0.19736 0.50225 0.19633 -11.9353 -3.7627 -1.5079 12.6049 -135.6577 -154.8077 -153.3438 15.4549 -13.4795 -5.0770 12.2787 -6.8713 -5.4074 15.4549 -13.4795 -5.0770 -960.5625 -13.6491 -2.9618 -82.0681 -89.5690 -124.7374 -51.9452 -7.6543 4.9196 40.8285 -16390.6760 -1504.7748 -442.7823 418.0924 -997.9233 -55.8578 -51.7274 11.8676 -50.0538 -3910.9284 -3387.9958 -324.6350 -331.0030 -29.7002 -90.1438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176854 0.000000 1.862318 5.625275 0.000000 1.618223 6.456933 2.828224 0.000000 1.618703 5.259433 2.818616 2.809409 0.000000 9.441560 7.337068 9.838280 9.577836 10.550634 0.000000 8.299743 5.223505 8.737520 8.787860 9.164084 2.351427 0.000000 14.769329 10.797848 15.165207 15.292887 15.475350 6.465270 6.531254 0.000000 4.669404 2.498880 5.221403 5.449219 5.446293 5.389361 3.744259 10.121100 0.000000 4.126746 3.792636 4.737766 4.528949 5.243436 5.333983 4.277189 10.804187 1.449982 0.000000 1.865009 3.663931 2.773367 2.860078 2.871337 7.734250 6.458598 12.910584 2.804561 2.409623 0.000000 2.795967 4.256109 3.546807 3.116125 4.084057 6.658946 5.706558 12.232378 2.497738 1.429451 1.387390 0.000000 6.095275 2.977690 6.580793 6.820070 6.833511 4.370614 2.419930 8.700315 1.426449 2.476551 4.230434 3.787638 0.000000 6.913168 4.385957 7.385642 7.378097 7.839976 2.982479 1.414046 7.943972 2.474134 2.863840 5.088009 4.293287 1.408691 0.000000 4.110084 1.400379 4.662190 5.243098 4.529874 6.778495 4.943822 11.055085 1.447552 2.487164 2.405139 2.857554 2.524265 3.812569 0.000000 5.289205 4.973147 5.831444 5.363849 6.529048 4.222275 3.753606 10.163045 2.475929 1.433091 3.736008 2.495326 2.819061 2.445155 3.789815 0.000000 2.810919 2.372594 3.481319 4.115069 3.157253 7.839349 6.195202 12.423792 2.478615 2.860322 1.414522 2.483784 3.794976 4.952634 1.396310 4.293047 0.000000 6.560143 5.225543 7.050288 6.731686 7.700904 2.884528 2.500811 8.794086 2.864337 2.472106 4.881692 3.776224 2.460458 1.439152 4.311261 1.390782 5.151489 0.000000 9.412497 6.631042 9.830367 9.743065 10.376480 1.270685 1.410390 5.746716 5.012827 5.300076 7.613159 6.708496 3.775085 2.548165 6.290993 4.461063 7.489341 3.074063 0.000000 10.735815 7.460572 11.150247 11.144370 11.605682 2.422279 2.454423 4.255311 6.195829 6.666544 8.904148 8.090626 4.842063 3.824625 7.349952 5.923325 8.633905 4.545369 1.493884 0.000000 11.893921 8.821653 12.239924 12.210749 12.850064 2.846920 3.724407 3.725071 7.447590 7.781065 10.090096 9.184536 6.137740 5.012730 8.657669 6.882849 9.909821 5.494386 2.490843 1.422465 0.000000 11.061288 7.236947 11.540590 11.614541 11.756317 3.716953 2.937027 3.728228 6.420859 7.147232 9.204631 8.567421 5.006801 4.319875 7.379038 6.641999 8.732103 5.336338 2.584985 1.423172 2.438011 0.000000 13.437896 9.629659 13.839580 13.931673 14.188043 5.107962 5.169277 1.388791 8.806476 9.442305 11.583554 10.870990 7.393493 6.580611 9.796977 8.777611 11.150153 7.406552 4.358218 2.866528 2.455365 2.457890 0.000000 13.170463 9.799570 13.516783 13.539787 14.063439 4.241774 4.901375 2.449376 8.641092 9.079892 11.344862 10.496255 7.279132 6.259553 9.774452 8.240742 11.073202 6.850281 3.797006 2.462467 1.400288 2.820384 1.428796 0.000000 12.422348 8.395278 12.887273 13.004409 13.068351 4.874545 4.332630 2.448867 7.771323 8.542865 10.563502 9.960699 6.351840 5.719434 8.658314 8.042565 10.029624 6.726412 3.862229 2.464303 2.818862 1.404163 1.427779 2.454485 0.000000 2.914206 5.349232 3.640152 2.656348 4.389901 6.961257 6.348436 12.848733 3.496520 2.203986 2.167432 1.094212 4.677321 4.947531 3.951404 2.755005 3.468640 4.142079 7.196719 8.637679 9.634238 9.241364 11.470718 10.986345 10.644643 0.000000 6.741431 2.681564 7.190400 7.623741 7.285442 4.857997 2.601614 8.284013 2.200847 3.482955 4.901480 4.691970 1.100172 2.154624 2.785582 3.918725 4.174618 3.446313 4.008626 4.779615 6.142592 4.646219 7.050233 7.136288 5.892430 5.652651 0.000000 5.353761 5.930456 5.885942 5.111740 6.729974 4.652832 4.647065 10.879067 3.464521 2.179223 4.085526 2.709868 3.914743 3.439301 4.662705 1.095685 4.925466 2.151883 5.139215 6.628078 7.448159 7.472550 9.491129 8.834478 8.858229 2.511859 5.014388 0.000000 2.938109 2.586377 3.527440 4.441618 2.734859 8.859852 7.106739 13.166913 3.471580 3.953017 2.196409 3.467062 4.687041 5.930735 2.166695 5.385817 1.092874 6.221292 8.440892 9.515964 10.822447 9.507651 11.931559 11.939048 10.757241 4.360345 4.888044 6.000047 0.000000 7.462142 6.290267 7.923270 7.477596 8.669379 2.150547 2.730652 8.461184 3.954716 3.468059 5.862840 4.666960 3.438075 2.182932 5.401844 2.173554 6.220290 1.090751 2.760822 4.238643 4.958532 5.256081 7.078651 6.348782 6.587974 4.853937 4.327959 2.504044 7.296760 0.000000 8.622807 4.936951 9.042734 9.265031 9.345413 3.222537 1.021855 6.169685 3.959015 4.784363 6.758828 6.190214 2.534524 2.069484 4.938512 4.514294 6.282164 3.384694 2.069427 2.532282 3.907746 2.509618 4.873998 4.877969 3.845805 6.947825 2.261415 5.487030 7.090774 3.736094 0.000000 6.031024 0.987980 6.443453 7.226305 6.210740 6.756413 4.530432 9.851758 2.572793 4.004993 4.395593 4.752474 2.535517 3.905334 1.995269 4.976250 3.224825 4.959364 5.937226 6.646489 8.015855 6.340146 8.707606 8.933604 7.460039 5.837831 1.929505 6.013872 3.560908 5.969040 4.115314 0.000000 11.840691 9.198237 12.136006 12.042245 12.907374 2.485275 4.010338 4.619682 7.582893 7.722096 10.090993 9.079262 6.375504 5.121644 8.880313 6.678636 10.055860 5.325320 2.642315 2.161883 1.094881 3.421965 3.453136 2.174321 3.913450 9.417236 6.552815 7.104534 11.022097 4.618120 4.425938 8.460352 0.000000 10.368304 6.335304 10.917306 11.003330 10.955164 4.090977 2.679885 4.590970 5.742216 6.609813 8.516985 7.999337 4.344591 3.913012 6.577041 6.295247 7.942800 5.097606 2.858747 2.202194 3.446868 1.097910 3.434502 3.916816 2.144360 8.752353 3.846940 7.211748 8.660897 5.230062 2.001774 5.429601 4.345607 0.000000 14.056007 10.829986 14.359765 14.365870 15.006117 4.886875 5.855524 2.691014 9.588334 9.944373 12.249705 11.345150 8.253105 7.171426 10.760385 9.022698 12.037662 7.639086 4.658285 3.452417 2.167463 3.916876 2.188789 1.096501 3.450251 11.775311 8.161935 9.535264 12.925974 7.034901 5.906213 9.974888 2.508268 5.013175 0.000000 12.789157 8.482079 13.294442 13.457329 13.312432 5.840333 4.996176 2.691316 8.160366 9.059503 10.938635 10.451955 6.758389 6.319571 8.903212 8.698157 10.286389 7.439891 4.751805 3.454222 3.915149 2.170431 2.188242 3.450505 1.096478 11.202996 6.152849 9.572654 10.930180 7.413486 4.347995 7.525558 5.009599 2.457802 4.360552 0.000000 2.360576 6.493621 1.001658 3.073747 2.986290 10.804515 9.736948 16.166414 6.207032 5.701317 3.667616 4.453003 7.575176 8.380797 5.593674 6.764249 4.350924 8.012033 10.821586 12.148574 13.230552 12.541051 14.841086 14.512278 13.886970 4.423393 8.170547 6.744128 4.241396 8.862094 10.042695 7.346682 13.110247 11.911223 15.348709 14.286637 0.000000 15.076411 10.877238 15.504269 15.672506 15.687746 7.179333 6.969882 1.016224 10.418263 11.205191 13.215845 12.625125 8.995759 8.370046 11.251495 10.668695 12.635284 9.327157 6.345539 4.859068 4.552566 4.063264 2.102114 3.375421 2.668136 13.300174 8.472932 11.443265 13.316764 9.086749 6.483979 9.913574 5.515087 4.747332 3.704662 2.477482 16.502986 0.000000 15.517678 11.679767 15.878284 15.987460 16.284271 6.884040 7.229377 1.016290 10.891118 11.497846 13.665021 12.926206 9.478865 8.636948 11.880636 10.771806 13.237155 9.387194 6.313865 4.854855 4.055474 4.552952 2.099646 2.664104 3.373210 13.492385 9.124679 11.426170 14.011425 8.960898 6.957159 10.742408 4.781694 5.489225 2.472110 3.704572 16.878673 1.742882 0.000000 0.7325029 0.0591802 0.0557018 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= 260 261 261 261 261 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12295 LenP2D= 38268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 256 259 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1537.44734273106 -1537.41820412485 0.029138606209 -1537.93590690251 -0.517702777664 -1538.01272408488 -0.076817182370 -1538.16643678134 -0.153712696457 -1538.17372523011 -0.007288448767 -1538.17665608337 -0.002930853266 -1538.17693639475 -0.000280311381 -1538.17697960724 -0.000043212484 -1538.17698329514 -0.000003687905 -1538.17702968306 -0.000046387914 -1538.17702940133 0.000000281729 -1538.17702994533 -0.000000544006 -1538.17703002879 -0.000000083460 -1538.17703005666 -0.000000027865 -1538.17703005851 -0.000000001854 -1538.17703005850 0.000000000015 -1538.17703005860 -0.000000000098 -1538.17703005867 -0.000000000074 -1538.17703006 19 1.534092206691e+03 -7.877915585006e+03 2.670900575042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69571076e+00 -1.48034550e+00 -5.93237117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.074108275 0.006769168 -0.080623797 -0.012497817 -0.017769248 -0.003832915 -0.020917416 0.028304007 -0.053303790 0.037583475 0.154195116 0.113524093 0.096380024 -0.168848077 0.028035322 0.005309021 0.074927663 0.005129243 0.003254863 0.001640964 0.002366802 0.003546920 0.005396510 0.003652155 0.001721495 -0.013925165 -0.003727746 0.010280505 0.014283744 0.003535258 -0.051555395 -0.020427898 -0.003846749 -0.009041543 0.020062014 0.003884437 0.012609291 -0.000981837 -0.000266276 -0.018940949 0.000348051 0.001025801 -0.002982581 0.005449293 0.001987952 0.019474067 -0.000445242 0.000167560 0.011784430 0.001156902 -0.001589248 -0.018677538 0.009183040 0.002025044 0.001693105 -0.072078027 -0.007087023 0.006494160 0.005045768 -0.001767333 0.003175384 0.009564362 -0.002971599 0.009870714 -0.004218674 0.002931403 -0.010846929 -0.008809217 -0.002899662 -0.003961165 -0.001934904 0.000399421 -0.006641051 -0.001219942 -0.001176952 0.001487632 -0.001220436 -0.000074391 -0.008660625 -0.004430120 -0.000834065 0.000321172 0.001732200 0.000433890 -0.000969769 0.000476692 0.000196083 0.003719869 -0.005939189 -0.001384499 -0.002414113 0.002701214 0.000268761 0.004951056 -0.002454676 -0.000383804 0.000759735 0.000880274 0.000020809 0.001955017 -0.000890514 0.002368494 -0.004699314 0.001351084 -0.003780031 -0.002573836 -0.004760053 0.003547619 0.020915874 -0.008594997 -0.004505819 -0.001357249 -0.009434185 0.006873542 -0.006442241 0.004914333 -0.008317992 0.168848077 0.030880374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.26621453541 -1538.26624668269 -0.000032147278 -1538.26624508544 0.000001597244 -1538.26624692613 -0.000001840689 -1538.26624691287 0.000000013263 -1538.26624696321 -0.000000050341 -1538.26624696659 -0.000000003383 -1538.26624696688 -0.000000000284 -1538.26624696692 -0.000000000040 -1538.26624696694 -0.000000000021 -1538.26624697 10 1.531870915917e+03 -7.779721329297e+03 2.623578654486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314671 -18.815296 -18.796048 -18.778594 -18.778572 -18.748151 -14.059720 -14.036718 -10.020349 -9.995016 -9.982198 -9.979660 -9.967254 -9.950208 -9.943503 -9.937935 -9.936048 -9.934654 -9.931618 -9.928334 -9.928323 -9.926268 -9.923106 -9.922113 -9.920942 -7.905181 -5.924777 -5.923839 -5.922316 -0.997441 -0.995243 -0.962765 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105.845649 105.844102 495.339061 1.531870915917D+03 PT8400.600S 2017-12-17T07:40:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.140298 -0.407629 -0.628163 -0.521430 -0.554131 -0.205550 -0.497143 -0.653105 0.281335 0.462873 -0.121629 -0.439914 -0.598514 0.514520 0.188294 -0.454276 -0.424401 -0.355393 0.111746 0.263656 -0.365605 -0.383092 0.451388 -0.398554 -0.398364 0.284931 0.180160 0.254873 0.302696 0.318050 0.316955 0.356718 0.257578 0.252194 0.234392 0.233040 0.399724 0.300054 0.301421 0.00000 -18.74815 -14.05972 -14.03672 -10.02035 -9.99502 -9.98220 -9.97966 -9.96725 -9.95021 -9.94350 -9.93793 -9.93605 -9.93465 -9.93162 -9.92833 -9.92832 -9.92627 -9.92311 -9.92211 -9.92094 -7.90518 -5.92478 -5.92384 -5.92232 -0.99744 -0.99524 -0.96277 -0.91142 -0.89433 -0.88169 -0.86935 -0.82236 -0.78918 -0.77708 -0.72783 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0.98419 1.01194 1.15938 0.94943 1.14699 0.45910 0.35100 0.45020 1.13251 0.85920 0.97100 0.86707 1.31947 1.03132 1.02955 0.44838 0.22133 0.38837 1.15913 0.83111 0.82045 0.76222 0.96560 0.99130 1.16514 0.13692 0.17746 0.47998 1.15903 0.83141 0.81237 0.75670 0.95922 0.99980 1.19611 0.19589 0.24484 0.52798 1.17430 0.81382 0.74860 0.45198 0.91459 0.90732 0.80089 -0.13713 -0.20476 0.21704 1.17433 0.81381 0.75358 0.45324 0.91871 0.90724 0.78804 -0.13785 -0.31697 0.20648 1.17441 0.81387 0.74828 0.59835 0.76973 0.95179 0.86390 -0.08066 -0.03897 0.25845 1.17432 0.81393 0.74771 0.59139 0.90900 0.95269 0.77026 0.06891 0.21136 0.21654 1.17425 0.81401 0.73499 0.59100 0.91467 0.90566 0.82859 0.16550 0.19031 0.29147 1.17440 0.81402 0.76609 0.31838 0.82377 0.95199 0.79028 -0.11171 -0.22900 0.18263 1.17442 0.81387 0.76982 0.34056 0.94479 0.77278 0.81644 -0.00539 0.01477 0.20616 1.17438 0.81393 0.75260 0.58418 0.92935 0.93701 0.74543 0.12369 0.13950 0.24191 1.17427 0.81405 0.74561 0.57210 0.92247 0.92835 0.79767 0.09311 0.12503 0.21997 1.17435 0.81400 0.75212 0.57494 0.94876 0.92102 0.75486 0.07512 0.13047 0.22553 1.17453 0.81397 0.78936 0.24858 0.89130 0.85267 0.74361 0.10398 0.06614 0.17733 1.17429 0.81395 0.74526 0.47593 0.89326 0.89916 0.83520 -0.06882 -0.21963 0.19246 1.17441 0.81400 0.75605 0.56101 0.91281 0.94377 0.74545 0.03177 0.17656 0.21331 1.17439 0.81402 0.75082 0.55669 0.92670 0.90400 0.77765 0.12557 0.06482 0.22675 1.17446 0.81410 0.77262 0.30834 0.84506 0.92332 0.78015 -0.07967 -0.18737 0.14182 1.17431 0.81413 0.74404 0.55171 0.93306 0.88743 0.81528 0.17768 0.06464 0.25146 1.17431 0.81414 0.74373 0.53843 0.90179 0.91148 0.82202 0.10639 0.16691 0.25256 0.50616 0.19925 0.51832 0.30508 0.51413 0.23384 0.50223 0.19303 0.50274 0.17505 0.49853 0.19618 0.48464 0.15590 0.50972 0.21752 0.51852 0.28156 0.51420 0.25975 0.51462 0.26214 0.47468 0.14509 0.49412 0.19208 0.49374 0.19043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.983304 -0.412975 -0.567736 -0.505323 -0.503957 -0.268187 -0.489301 -0.683346 0.313353 0.439389 -0.059164 -0.456119 -0.610438 0.519154 0.151777 -0.441973 -0.392630 -0.371176 0.138525 0.258947 -0.329145 -0.321410 0.507159 -0.413728 -0.431763 0.294592 0.176603 0.252031 0.304740 0.322210 0.305293 0.359466 0.272763 0.199924 0.226054 0.223242 0.380227 0.313797 0.315825 0.00000 -4.86371472e+00 -1.64623389e+00 -5.85260767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.3623 -4.1843 -1.4876 13.1358 -126.2967 -149.6601 -161.5487 23.4610 -13.4208 -2.6880 19.5385 -3.8249 -15.7136 23.4610 -13.4208 -2.6880 -1017.3868 -30.1895 -0.4162 -120.1112 -95.2823 -144.7686 -39.5411 -3.2276 -1.1435 14.4097 -15993.5159 -1634.9131 -352.0650 748.3983 -1085.9654 36.1778 -5.6656 -46.1682 8.0662 -3773.9355 -3814.6525 -351.6808 -201.0849 -73.9690 -67.3853 0 -1538.266247 6.117E-9 1.697E-5 14.5263673,-2.8437209,-11.6826464,17.4426663,-9.9780336,-1.9984938 C01 [X(C17H14N2O5S1)] -4.8637147 -1.6462339 -0.5852608 @ 0.000073412 0.000032841 -0.000014426 -0.000009498 -0.000004022 0.000055046 -0.000005023 -0.000007235 0.000019247 -0.000007296 -0.000010583 -0.000000109 0.000006127 0.000003685 0.000002987 0.000009813 -0.000000282 -0.000001266 -0.000011760 -0.000010289 0.000009796 0.000006659 -0.000009680 -0.000027579 0.000022250 0.000016672 0.000017757 -0.000018252 -0.000016315 -0.000003192 -0.000102249 0.000001055 -0.000005662 0.000037781 0.000005231 0.000010442 -0.000025742 -0.000000511 -0.000007790 0.000017535 0.000002432 -0.000005903 -0.000007153 0.000001197 -0.000026163 0.000001955 0.000005687 -0.000001515 0.000031127 -0.000006477 -0.000015597 -0.000002580 -0.000000698 0.000008350 -0.000022390 0.000003428 -0.000014523 0.000026323 0.000000024 0.000012123 -0.000018730 0.000003676 -0.000004441 -0.000008347 -0.000011413 -0.000001907 -0.000002808 0.000002756 0.000013722 0.000001933 0.000002905 -0.000001924 0.000005715 -0.000001170 -0.000001931 -0.000001835 0.000001065 -0.000001192 0.000005463 -0.000002434 0.000010937 -0.000000240 0.000000306 0.000000386 -0.000004947 0.000001151 -0.000003437 0.000000502 -0.000001689 -0.000005875 0.000006192 0.000001465 0.000002827 0.000004755 0.000000295 -0.000042645 0.000005738 -0.000001276 0.000000398 0.000004313 0.000006185 0.000001857 -0.000002610 -0.000001742 0.000002507 -0.000003206 -0.000002004 -0.000000143 -0.000004510 -0.000004354 0.000000114 -0.000002919 -0.000002598 0.000011666 -0.000005495 0.000002716 0.000007058 344.25729999999976 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235595 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.25729999999976 0 1 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3350.inp" -scrdir="/scratch/" chk=000235595-Freq.chk nprocshared=4 mem=7GB #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 000235595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.257068 0.027601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2086.0055090442 286 668 286 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176854 0.000000 1.862318 5.625275 0.000000 1.618222 6.456933 2.828224 0.000000 1.618703 5.259433 2.818616 2.809409 0.000000 9.441560 7.337068 9.838280 9.577835 10.550633 0.000000 8.299743 5.223506 8.737520 8.787860 9.164083 2.351427 0.000000 14.769329 10.797848 15.165206 15.292887 15.475350 6.465270 6.531254 0.000000 4.669404 2.498880 5.221403 5.449219 5.446292 5.389361 3.744259 10.121100 0.000000 4.126747 3.792636 4.737767 4.528949 5.243436 5.333982 4.277188 10.804186 1.449982 0.000000 1.865009 3.663931 2.773367 2.860078 2.871337 7.734249 6.458597 12.910583 2.804560 2.409623 0.000000 2.795968 4.256110 3.546807 3.116125 4.084057 6.658945 5.706558 12.232378 2.497738 1.429452 1.387390 0.000000 6.095275 2.977690 6.580793 6.820070 6.833511 4.370614 2.419930 8.700315 1.426449 2.476551 4.230433 3.787638 0.000000 6.913169 4.385958 7.385643 7.378097 7.839976 2.982478 1.414046 7.943972 2.474135 2.863840 5.088009 4.293287 1.408692 0.000000 4.110085 1.400379 4.662190 5.243097 4.529873 6.778495 4.943822 11.055084 1.447552 2.487163 2.405139 2.857554 2.524265 3.812569 0.000000 5.289205 4.973147 5.831444 5.363849 6.529048 4.222275 3.753605 10.163044 2.475929 1.433091 3.736008 2.495326 2.819061 2.445154 3.789815 0.000000 2.810920 2.372594 3.481319 4.115069 3.157252 7.839349 6.195202 12.423792 2.478616 2.860322 1.414522 2.483785 3.794976 4.952635 1.396310 4.293048 0.000000 6.560143 5.225544 7.050287 6.731686 7.700903 2.884528 2.500812 8.794086 2.864338 2.472106 4.881691 3.776223 2.460459 1.439153 4.311261 1.390781 5.151489 0.000000 9.412497 6.631042 9.830366 9.743064 10.376479 1.270685 1.410390 5.746717 5.012827 5.300075 7.613158 6.708495 3.775085 2.548165 6.290993 4.461062 7.489341 3.074063 0.000000 10.735815 7.460573 11.150247 11.144370 11.605682 2.422279 2.454423 4.255311 6.195829 6.666544 8.904148 8.090626 4.842063 3.824624 7.349952 5.923325 8.633905 4.545369 1.493885 0.000000 11.893921 8.821653 12.239924 12.210748 12.850063 2.846920 3.724406 3.725071 7.447589 7.781064 10.090095 9.184536 6.137740 5.012729 8.657668 6.882848 9.909821 5.494386 2.490843 1.422465 0.000000 11.061288 7.236947 11.540590 11.614541 11.756317 3.716953 2.937028 3.728228 6.420859 7.147231 9.204630 8.567421 5.006801 4.319875 7.379039 6.641999 8.732104 5.336338 2.584985 1.423172 2.438011 0.000000 13.437896 9.629659 13.839580 13.931673 14.188043 5.107962 5.169277 1.388790 8.806476 9.442305 11.583553 10.870990 7.393493 6.580611 9.796977 8.777611 11.150153 7.406553 4.358219 2.866528 2.455365 2.457890 0.000000 13.170463 9.799571 13.516783 13.539787 14.063438 4.241775 4.901375 2.449375 8.641093 9.079892 11.344861 10.496254 7.279132 6.259552 9.774452 8.240741 11.073202 6.850281 3.797007 2.462466 1.400289 2.820383 1.428796 0.000000 12.422348 8.395278 12.887273 13.004409 13.068350 4.874545 4.332630 2.448867 7.771323 8.542865 10.563501 9.960698 6.351839 5.719433 8.658313 8.042564 10.029624 6.726413 3.862230 2.464303 2.818863 1.404163 1.427779 2.454485 0.000000 2.914205 5.349232 3.640152 2.656347 4.389900 6.961258 6.348437 12.848733 3.496520 2.203987 2.167432 1.094212 4.677321 4.947532 3.951404 2.755005 3.468640 4.142080 7.196719 8.637680 9.634238 9.241365 11.470719 10.986345 10.644643 0.000000 6.741431 2.681565 7.190400 7.623740 7.285442 4.857997 2.601614 8.284013 2.200847 3.482955 4.901479 4.691970 1.100172 2.154624 2.785582 3.918724 4.174618 3.446314 4.008626 4.779615 6.142592 4.646219 7.050233 7.136288 5.892430 5.652651 0.000000 5.353761 5.930456 5.885941 5.111739 6.729973 4.652832 4.647065 10.879067 3.464522 2.179224 4.085525 2.709867 3.914743 3.439302 4.662706 1.095686 4.925466 2.151883 5.139214 6.628078 7.448159 7.472550 9.491130 8.834478 8.858230 2.511859 5.014388 0.000000 2.938110 2.586377 3.527441 4.441618 2.734859 8.859852 7.106738 13.166913 3.471579 3.953017 2.196409 3.467063 4.687041 5.930735 2.166695 5.385817 1.092874 6.221292 8.440892 9.515964 10.822447 9.507651 11.931558 11.939048 10.757240 4.360345 4.888044 6.000047 0.000000 7.462142 6.290267 7.923270 7.477596 8.669379 2.150546 2.730651 8.461183 3.954716 3.468059 5.862839 4.666960 3.438075 2.182931 5.401844 2.173554 6.220290 1.090751 2.760821 4.238642 4.958532 5.256081 7.078650 6.348781 6.587974 4.853937 4.327959 2.504044 7.296759 0.000000 8.622807 4.936951 9.042734 9.265031 9.345413 3.222537 1.021855 6.169685 3.959015 4.784362 6.758827 6.190214 2.534524 2.069484 4.938512 4.514294 6.282165 3.384694 2.069427 2.532282 3.907746 2.509619 4.873998 4.877969 3.845805 6.947825 2.261415 5.487030 7.090773 3.736093 0.000000 6.031025 0.987980 6.443454 7.226304 6.210740 6.756413 4.530431 9.851757 2.572793 4.004993 4.395593 4.752474 2.535517 3.905334 1.995269 4.976250 3.224825 4.959364 5.937225 6.646489 8.015854 6.340145 8.707605 8.933603 7.460039 5.837832 1.929504 6.013872 3.560907 5.969040 4.115313 0.000000 11.840691 9.198238 12.136006 12.042245 12.907374 2.485276 4.010338 4.619681 7.582894 7.722096 10.090993 9.079262 6.375504 5.121644 8.880313 6.678636 10.055860 5.325320 2.642315 2.161883 1.094881 3.421965 3.453136 2.174321 3.913450 9.417237 6.552815 7.104535 11.022097 4.618120 4.425938 8.460352 0.000000 10.368305 6.335305 10.917307 11.003331 10.955164 4.090978 2.679886 4.590969 5.742217 6.609813 8.516985 7.999337 4.344592 3.913013 6.577041 6.295247 7.942801 5.097607 2.858748 2.202195 3.446867 1.097910 3.434501 3.916816 2.144359 8.752354 3.846940 7.211749 8.660898 5.230063 2.001775 5.429601 4.345607 0.000000 14.056007 10.829987 14.359766 14.365870 15.006117 4.886876 5.855524 2.691014 9.588335 9.944372 12.249705 11.345150 8.253106 7.171426 10.760385 9.022697 12.037663 7.639087 4.658286 3.452418 2.167464 3.916876 2.188789 1.096501 3.450251 11.775312 8.161935 9.535265 12.925974 7.034901 5.906213 9.974888 2.508268 5.013175 0.000000 12.789157 8.482079 13.294442 13.457328 13.312431 5.840333 4.996177 2.691316 8.160366 9.059502 10.938634 10.451955 6.758389 6.319571 8.903212 8.698156 10.286389 7.439892 4.751805 3.454222 3.915149 2.170431 2.188242 3.450505 1.096478 11.202997 6.152849 9.572654 10.930179 7.413486 4.347995 7.525557 5.009599 2.457802 4.360553 0.000000 2.360576 6.493621 1.001658 3.073746 2.986290 10.804515 9.736948 16.166414 6.207032 5.701318 3.667616 4.453004 7.575177 8.380798 5.593674 6.764249 4.350924 8.012033 10.821586 12.148574 13.230552 12.541051 14.841086 14.512278 13.886970 4.423393 8.170547 6.744128 4.241396 8.862094 10.042695 7.346682 13.110248 11.911224 15.348709 14.286638 0.000000 15.076411 10.877238 15.504269 15.672506 15.687745 7.179332 6.969882 1.016224 10.418262 11.205190 13.215844 12.625124 8.995758 8.370045 11.251494 10.668694 12.635284 9.327157 6.345539 4.859068 4.552566 4.063264 2.102113 3.375420 2.668136 13.300174 8.472932 11.443265 13.316763 9.086748 6.483979 9.913573 5.515087 4.747331 3.704662 2.477482 16.502986 0.000000 15.517679 11.679768 15.878284 15.987460 16.284270 6.884041 7.229377 1.016290 10.891118 11.497845 13.665021 12.926206 9.478865 8.636947 11.880636 10.771806 13.237155 9.387195 6.313865 4.854855 4.055475 4.552952 2.099646 2.664104 3.373211 13.492386 9.124679 11.426171 14.011425 8.960898 6.957160 10.742408 4.781694 5.489225 2.472110 3.704572 16.878674 1.742882 0.000000 C17H14N2O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:21,22,16,24,25,18,12,13,17,20,10,23,14,11,9,15,19,8,7,2,6,3,4,5,1/E:(1,2)(4,5)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1/rA:39SOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1;s10s11;s9;s7s13;s2s9;s10;s11s15;s14s16;s6s7;s19;s20;s20;s8;s21s23;s22s23;s12;s13;s16;s17;s18;s7;s2;s21;s22;s24;s25;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7325028 0.0591802 0.0557018 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= 16653 NPrTT= 85644 LenC2= 12295 LenP2D= 38268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 258 259 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1537.48123911637 -1536.66049423164 0.820744884734 -1534.68450207585 1.975992155791 -1537.73335775335 -3.048855677503 -1537.68250810709 0.050849646262 -1538.19969850542 -0.517190398336 -1538.25884544312 -0.059146937694 -1538.26083244790 -0.001987004778 -1538.26459699503 -0.003764547138 -1538.26597337621 -0.001376381174 -1538.26609775281 -0.000124376603 -1538.26615148953 -0.000053736720 -1538.26617436471 -0.000022875181 -1538.26618052705 -0.000006162338 -1538.26624455847 -0.000064031420 -1538.26624370600 0.000000852467 -1538.26624494900 -0.000001243001 -1538.26624499628 -0.000000047271 -1538.26624508391 -0.000000087637 -1538.26624510188 -0.000000017965 -1538.26624510300 -0.000000001117 -1538.26624510312 -0.000000000121 -1538.26624510311 0.000000000009 -1538.26624510312 -0.000000000014 -1538.26624510 24 1.531870942230e+03 -7.779721403590e+03 2.623578707212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034036. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.54D+03 1.85D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.84D+02 3.50D+00. 117 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.31D+00 2.15D-01. 117 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.39D-03 6.66D-03. 103 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.78D-07 6.34D-05. 27 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.45D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 7.20D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 601 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.275 -2.627 241.964 -3.618 -4.182 115.211 906.884 11.687 646.850 -24.016 -6.294 228.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3960.200S 2017-12-17T07:57:00.000+01:00 -88.31467 -18.81530 -18.79605 -18.77859 -18.77857 -18.74815 -14.05972 -14.03672 -10.02035 -9.99502 -9.98220 -9.97966 -9.96725 -9.95021 -9.94350 -9.93793 -9.93605 -9.93465 -9.93162 -9.92833 -9.92832 -9.92627 -9.92310 -9.92211 -9.92094 -7.90518 -5.92478 -5.92384 -5.92232 -0.99744 -0.99524 -0.96277 -0.91142 -0.89433 -0.88169 -0.86935 -0.82237 -0.78918 -0.77708 -0.72783 -0.71859 -0.69882 -0.69256 -0.69046 -0.65006 -0.60689 -0.60107 -0.58466 -0.57937 -0.56848 -0.55062 -0.52099 -0.51430 -0.50205 -0.49783 -0.48360 -0.47207 -0.46813 -0.45853 -0.44348 -0.43629 -0.41875 -0.41616 -0.41052 -0.40581 -0.39989 -0.39852 -0.39505 -0.38711 -0.37459 -0.37288 -0.36637 -0.36455 -0.35489 -0.34815 -0.34257 -0.34082 -0.32316 -0.32046 -0.31924 -0.29452 -0.28131 -0.27937 -0.26857 -0.26028 -0.25757 -0.25234 -0.24813 -0.24039 -0.22785 -0.21919 -0.20341 -0.19704 -0.11559 -0.09677 -0.07963 -0.07101 -0.05773 -0.03784 -0.02360 -0.00364 0.00459 0.00879 0.01998 0.02835 0.03672 0.04192 0.05462 0.08062 0.08238 0.09236 0.09937 0.10243 0.11302 0.11462 0.13303 0.13895 0.14237 0.14477 0.15018 0.15995 0.17082 0.17933 0.18289 0.19048 0.19736 0.20451 0.21784 0.22133 0.23130 0.23580 0.23959 0.25100 0.25278 0.26545 0.26724 0.27284 0.27661 0.28286 0.28331 0.28901 0.29659 0.30676 0.31580 0.31786 0.32832 0.33168 0.33650 0.34069 0.34150 0.34656 0.35282 0.35749 0.36052 0.36263 0.36998 0.37490 0.37596 0.37929 0.38446 0.38551 0.38773 0.39467 0.40257 0.40436 0.40658 0.41176 0.41654 0.42404 0.42640 0.43235 0.44964 0.46039 0.46161 0.47519 0.48048 0.49017 0.49599 0.50543 0.50898 0.51481 0.52062 0.52415 0.54378 0.55912 0.56798 0.58790 0.59534 0.60130 0.60568 0.60804 0.61339 0.61821 0.62825 0.63730 0.64323 0.64501 0.65879 0.67553 0.69483 0.70593 0.70951 0.72897 0.73327 0.74380 0.75024 0.76461 0.77738 0.78486 0.78764 0.79743 0.80621 0.81897 0.82936 0.84146 0.85744 0.87439 0.87721 0.88039 0.89602 0.91151 0.92576 0.93163 0.94002 0.94990 0.96745 0.97584 0.99442 1.01136 1.01819 1.02871 1.03186 1.05022 1.06824 1.07665 1.10959 1.11448 1.12400 1.13672 1.15662 1.17716 1.19406 1.22955 1.29241 1.29689 1.30396 1.32991 1.33822 1.37494 1.38683 1.40088 1.41598 1.44466 1.46930 1.59687 1.70384 1.72315 5.01621 5.05584 5.09249 7.32585 22.23021 22.28874 22.45988 22.48373 22.53007 22.55202 22.55965 22.56746 22.59246 22.65412 22.65681 22.69253 22.70009 22.73244 22.75067 22.76238 22.77540 31.46471 31.49465 41.35997 41.41688 41.45504 41.49869 41.55607 191.56033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.983313 -0.412978 -0.567737 -0.505322 -0.503959 -0.268191 -0.489301 -0.683349 0.313365 0.439369 -0.059178 -0.456133 -0.610411 0.519155 0.151784 -0.441963 -0.392615 -0.371190 0.138513 0.258915 -0.329162 -0.321358 0.507162 -0.413733 -0.431753 0.294596 0.176597 0.252027 0.304744 0.322211 0.305296 0.359464 0.272762 0.199916 0.226048 0.223247 0.380227 0.313797 0.315823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O N N C C C C C C C C C C C C C C C C C 0.983313 -0.053514 -0.187511 -0.505322 -0.503959 -0.268191 -0.184005 -0.053730 0.313365 0.439369 -0.059178 -0.161537 -0.433814 0.519155 0.151784 -0.189936 -0.087871 -0.048979 0.138513 0.258915 -0.056400 -0.121442 0.507162 -0.187685 -0.208506 0.00000 -4.89233045e+00 1.55628968e+00 5.92454961e-01 5.48274732e+02 -2.62722773e+00 2.41963967e+02 -3.61755284e+00 -4.18181108e+00 1.15211173e+02 -31.3505 -4.7677 -0.0009 -0.0008 0.0014 1.2708 7.3808 26.0555 27.4120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.3223 26.0139 27.3771 33.3980 41.4260 61.3105 82.8290 96.3098 112.6296 149.0295 152.8232 164.8488 179.6264 184.6256 221.4770 229.7316 238.4399 258.8826 273.9889 294.6540 322.9348 327.8914 358.0085 371.6508 397.1521 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