Gaussian 09 GINC-KIMIK2033 CBGUSER 000286218 EM64L-G09RevD.01 27-Mar-2018 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 290.2297999999998 0 1 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2434.inp" -scrdir="/scratch/" chk=000286218.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 000286218 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 16 16 17 17 17 18 18 19 20 21 21 21 2 3 6 7 18 21 14 14 24 8 9 11 22 12 23 11 12 17 25 26 14 15 16 19 27 20 28 29 30 31 19 20 32 33 34 35 36 1.4379 1.453 1.7553 1.7091 1.3702 1.4499 1.2208 1.4064 1.0296 1.4008 1.4031 1.3957 1.1005 1.3917 1.0973 1.4039 1.4087 1.4915 1.0888 1.088 1.4863 1.4114 1.3997 1.386 1.0947 1.3962 1.092 1.0988 1.0993 1.1019 1.4137 1.4029 1.0886 1.0846 1.0937 1.0937 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 18 1 1 14 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 14 14 15 5 5 6 13 13 19 13 13 20 10 10 10 29 29 30 4 4 19 15 15 18 16 16 18 4 4 4 34 34 35 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 21 14 24 24 8 9 9 11 22 22 12 23 23 12 17 17 10 25 25 10 26 26 15 16 16 6 13 13 19 27 27 20 28 28 29 30 31 30 31 31 19 20 20 18 32 32 18 33 33 34 35 36 35 36 36 119.4663 108.147 111.8168 100.3083 109.8334 105.8002 118.2316 123.6656 117.3977 118.5548 120.8206 119.4911 119.6715 120.1983 120.0663 119.7311 120.3761 119.8123 119.8104 119.5513 120.3214 120.1225 120.179 119.587 120.2336 120.0234 119.9824 119.9939 117.6764 122.2577 120.0397 118.5389 124.153 117.3082 120.3879 119.224 120.3879 120.6338 120.2408 119.1214 112.6272 112.5165 110.5837 106.9409 106.9555 106.874 112.637 125.5652 121.7975 118.6635 121.8504 119.4854 118.4654 119.982 121.5522 110.33 110.3106 101.6306 112.1418 110.9731 110.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 21 21 18 18 18 1 1 24 24 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 12 12 17 17 11 11 17 17 11 11 11 12 12 12 15 15 16 16 14 14 16 16 14 14 15 15 13 13 27 27 13 13 28 28 4 4 20 20 4 4 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 18 18 21 21 21 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 14 24 14 24 14 24 8 9 8 9 8 9 19 20 34 35 36 5 13 5 13 11 22 11 22 12 23 12 23 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 29 30 31 29 30 31 5 6 5 6 19 27 19 27 20 28 20 28 18 32 18 32 18 33 18 33 15 32 15 32 16 33 16 33 62.4788 -110.3104 -171.6642 15.5466 -57.4681 129.7427 -36.7304 141.775 -171.775 6.7304 80.7817 -100.7128 -179.9425 0.2261 62.0324 -62.4196 179.8054 4.0136 -176.0052 176.7246 -3.2942 178.6212 -2.1332 0.1185 179.364 -178.7074 0.8895 -0.1845 179.4124 0.0691 179.8274 -179.179 0.5793 0.0625 179.8518 -179.5344 0.2549 -0.1906 -179.9474 -179.3979 0.8454 0.1249 -179.6644 179.3337 -0.4556 -150.868 -29.9022 89.5261 29.9293 150.8952 -89.6765 -40.0511 139.9689 138.086 -41.894 179.5006 -0.3355 1.3205 -178.5157 -179.0649 0.2056 -0.9707 178.2998 -0.7485 179.5503 179.0857 -0.6155 0.0676 179.8528 -179.211 0.5742 179.9944 -0.2972 -0.167 179.5414 -179.6746 0.5438 0.5086 -179.273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10611 LenP2D= 33020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00369 0.00843 0.01032 0.01129 0.01442 0.01557 0.01709 0.01893 0.01969 0.02015 0.02029 0.02062 0.02069 0.02075 0.02082 0.02089 0.02099 0.02101 0.02110 0.02118 0.02134 0.02140 0.02152 0.02214 0.02234 0.04853 0.07156 0.07321 0.09629 0.10047 0.10614 0.11172 0.13163 0.14937 0.15760 0.15805 0.15974 0.15993 0.15997 0.15999 0.16000 0.16001 0.16002 0.16007 0.16011 0.16026 0.16112 0.17022 0.18984 0.20704 0.21604 0.22016 0.22087 0.23015 0.23331 0.23852 0.24366 0.24581 0.24933 0.25032 0.25151 0.25761 0.26355 0.27474 0.31193 0.32867 0.33369 0.33472 0.33744 0.33813 0.33861 0.33990 0.34228 0.34281 0.34392 0.34413 0.34619 0.34946 0.34985 0.35037 0.35355 0.35488 0.39295 0.40979 0.41348 0.41666 0.41833 0.43029 0.44240 0.44631 0.44955 0.45090 0.45605 0.45807 0.46255 0.46933 0.49618 0.51209 0.63495 0.92722 0.97871 RFO step: Lambda=-3.63537429D-08. 1 2 3 0.00177202 0.00000176 0.00000000 0.00000139 0.00000009 0.00000009 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 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 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 3.05086 3.07640 3.51753 3.55636 2.63839 2.77311 2.39806 2.63837 1.93891 2.65122 2.65235 2.66776 2.06530 2.66827 2.06858 2.68519 2.68413 2.86743 2.07061 2.07094 2.83326 2.68940 2.67828 2.64716 2.06825 2.66495 2.07185 2.08560 2.08565 2.09245 2.68433 2.68139 2.06707 2.06672 2.09160 2.09177 2.07745 2.10737 1.93280 1.92762 1.74231 1.90151 1.82533 2.05843 2.14297 1.93138 2.17148 2.07678 2.03772 2.16750 2.04369 2.10757 2.13168 2.04779 2.10413 2.13115 2.07400 2.10394 2.10502 2.11887 2.07748 2.08683 2.11449 2.08118 2.08750 2.04516 2.16507 2.07284 2.11449 2.14173 2.02685 2.10903 2.06231 2.11185 2.11265 2.10950 2.06037 1.94861 1.94714 1.93177 1.88835 1.87274 1.87183 2.01226 2.17438 2.09652 2.09170 2.12155 2.06994 2.08352 2.08563 2.11400 1.94038 1.94097 1.83296 1.91669 1.91585 1.91537 0.96888 -1.89371 -3.07431 0.34628 -1.10766 2.31292 -0.55678 2.53470 -2.90971 0.18177 1.52327 -1.66843 -3.13502 0.01269 1.06273 -1.07890 3.13364 0.09708 -3.06030 2.92100 -0.23638 3.09393 -0.07089 0.00644 3.12480 -3.09671 0.02876 -0.00812 3.11736 -0.00325 3.13308 -3.12127 0.01506 0.00663 -3.13993 -3.11857 0.01805 0.00215 -3.13416 -3.11644 0.03043 -0.00390 -3.14050 3.11468 -0.02192 -2.66688 -0.55152 1.53134 0.49812 2.61349 -1.58685 -0.25921 2.89844 2.86512 -0.26042 3.14037 0.00046 0.01510 -3.12481 -3.13531 -0.03383 -0.01124 3.09023 -0.00662 3.13503 3.13325 -0.00829 -0.00102 3.13162 -3.10359 0.02904 3.14147 -0.00018 -0.00595 3.13559 -3.13826 0.01243 0.00972 -3.12276 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 0.00001 0.00026 0.00001 0.00004 -0.00005 -0.00024 -0.00006 -0.00002 -0.00009 0.00003 -0.00002 0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00019 -0.00002 -0.00001 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-0.00002 -0.00001 -0.00195 -0.00200 -0.00202 -0.00194 -0.00198 -0.00200 0.00088 0.00095 0.00091 0.00098 0.00003 0.00003 0.00000 0.00000 0.00000 0.00008 0.00003 0.00011 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00009 -0.00012 -0.00017 -0.00009 -0.00009 0.00001 0.00001 0.00013 0.00018 0.00002 0.00007 0.00000 -0.00003 -0.00015 0.00011 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00003 -0.00001 0.00010 0.00007 -0.00005 0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00003 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0.00000 0.00004 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00015 -0.00017 -0.00014 0.00001 -0.00009 0.00028 0.00005 -0.00015 0.00019 0.00047 -0.00012 -0.00006 0.00018 -0.00009 0.00005 0.00004 -0.00010 0.00011 -0.00001 0.00006 -0.00010 0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00009 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00001 0.00004 -0.00008 0.00004 -0.00009 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00124 -0.00071 0.00133 -0.00062 0.00133 -0.00063 0.00119 0.00106 0.00118 0.00105 0.00109 0.00096 -0.00069 -0.00057 0.00042 0.00040 0.00038 -0.00110 -0.00106 0.00106 0.00111 -0.00020 -0.00012 -0.00005 0.00003 0.00013 0.00005 -0.00001 -0.00009 0.00008 0.00005 0.00000 -0.00002 0.00004 0.00001 0.00012 0.00010 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00439 -0.00444 -0.00451 -0.00436 -0.00441 -0.00448 0.00094 0.00089 0.00098 0.00093 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00007 0.00003 0.00011 0.00006 0.00004 0.00004 0.00002 -0.00005 -0.00009 -0.00014 -0.00017 0.00002 0.00004 -0.00009 -0.00007 -0.00004 0.00000 0.00008 0.00012 3.05098 3.07646 3.51739 3.55672 2.63842 2.77315 2.39800 2.63815 1.93884 2.65120 2.65227 2.66777 2.06528 2.66838 2.06857 2.68524 2.68410 2.86743 2.07061 2.07092 2.83339 2.68939 2.67825 2.64719 2.06824 2.66499 2.07186 2.08559 2.08569 2.09246 2.68435 2.68137 2.06706 2.06671 2.09159 2.09176 2.07745 2.10752 1.93264 1.92748 1.74232 1.90142 1.82561 2.05848 2.14282 1.93157 2.17195 2.07666 2.03766 2.16768 2.04360 2.10762 2.13172 2.04769 2.10424 2.13114 2.07407 2.10384 2.10505 2.11885 2.07753 2.08680 2.11446 2.08120 2.08751 2.04510 2.16510 2.07286 2.11451 2.14164 2.02692 2.10901 2.06231 2.11186 2.11265 2.10950 2.06036 1.94868 1.94715 1.93181 1.88827 1.87278 1.87174 2.01224 2.17439 2.09654 2.09169 2.12157 2.06993 2.08351 2.08563 2.11401 1.94036 1.94098 1.83301 1.91671 1.91581 1.91536 0.97012 -1.89443 -3.07298 0.34566 -1.10634 2.31230 -0.55559 2.53576 -2.90853 0.18282 1.52436 -1.66748 -3.13570 0.01213 1.06315 -1.07850 3.13402 0.09598 -3.06135 2.92206 -0.23528 3.09373 -0.07102 0.00639 3.12482 -3.09658 0.02881 -0.00813 3.11726 -0.00317 3.13313 -3.12127 0.01504 0.00668 -3.13992 -3.11845 0.01814 0.00210 -3.13418 -3.11646 0.03044 -0.00391 -3.14048 3.11464 -0.02193 -2.67128 -0.55595 1.52682 0.49376 2.60908 -1.59133 -0.25826 2.89934 2.86610 -0.25948 3.14038 0.00049 0.01507 -3.12482 -3.13533 -0.03376 -0.01122 3.09035 -0.00656 3.13507 3.13329 -0.00827 -0.00107 3.13153 -3.10373 0.02887 3.14149 -0.00013 -0.00604 3.13552 -3.13831 0.01243 0.00981 -3.12264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.007586 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.954593e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 16 16 17 17 17 18 18 19 20 21 21 21 2 3 6 7 18 21 14 14 24 8 9 11 22 12 23 11 12 17 25 26 14 15 16 19 27 20 28 29 30 31 19 20 32 33 34 35 36 1.6144 1.628 1.8614 1.8819 1.3962 1.4675 1.269 1.3962 1.026 1.403 1.4036 1.4117 1.0929 1.412 1.0946 1.4209 1.4204 1.5174 1.0957 1.0959 1.4993 1.4232 1.4173 1.4008 1.0945 1.4102 1.0964 1.1037 1.1037 1.1073 1.4205 1.4189 1.0938 1.0937 1.1068 1.1069 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 18 1 1 14 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 14 14 15 5 5 6 13 13 19 13 13 20 10 10 10 29 29 30 4 4 19 15 15 18 16 16 18 4 4 4 34 34 35 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 21 14 24 24 8 9 9 11 22 22 12 23 23 12 17 17 10 25 25 10 26 26 15 16 16 6 13 13 19 27 27 20 28 28 29 30 31 30 31 31 19 20 20 18 32 32 18 33 33 34 35 36 35 36 36 120.7433 110.7414 110.4442 99.8271 108.9484 104.5837 117.9392 122.783 110.6598 124.4166 118.9908 116.7526 124.1886 117.0948 120.7549 122.1364 117.3297 120.5576 122.1059 118.8315 120.5466 120.6086 121.4023 119.0307 119.5663 121.1515 119.2428 119.6051 117.1789 124.0492 118.7648 121.1512 122.712 116.1302 120.8383 118.1615 121.0002 121.0461 120.8652 118.0503 111.6472 111.5628 110.6824 108.1943 107.3002 107.2481 115.2942 124.5829 120.122 119.8455 121.5558 118.5987 119.3769 119.498 121.1231 111.1754 111.2092 105.0211 109.8185 109.7702 109.7426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 21 21 18 18 18 1 1 24 24 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 12 12 17 17 11 11 17 17 11 11 11 12 12 12 15 15 16 16 14 14 16 16 14 14 15 15 13 13 27 27 13 13 28 28 4 4 20 20 4 4 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 18 18 21 21 21 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 14 24 14 24 14 24 8 9 8 9 8 9 19 20 34 35 36 5 13 5 13 11 22 11 22 12 23 12 23 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 29 30 31 29 30 31 5 6 5 6 19 27 19 27 20 28 20 28 18 32 18 32 18 33 18 33 15 32 15 32 16 33 16 55.5129 -108.5018 -176.1449 19.8404 -63.4645 132.5208 -31.9012 145.2275 -166.7142 10.4146 87.277 -95.5943 -179.6232 0.7274 60.8899 -61.8166 179.5443 5.5623 -175.3422 167.3608 -13.5437 177.2689 -4.062 0.3687 179.0378 -177.4286 1.6478 -0.465 178.6115 -0.1863 179.5124 -178.8356 0.8631 0.3801 -179.905 -178.681 1.0339 0.1231 -179.574 -178.5591 1.7437 -0.2232 -179.9371 178.4582 -1.2557 -152.8011 -31.5996 87.7391 28.5402 149.7417 -90.9196 -14.8514 166.0686 164.1593 -14.9207 179.9302 0.0264 0.8653 -179.0385 -179.6402 -1.9386 -0.6442 177.0574 -0.3793 179.6238 179.5218 -0.4751 -0.0583 179.4286 -177.8228 1.6641 179.9928 -0.0102 -0.3409 179.6561 -179.8093 0.7124 0.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437924 0.000000 1.453043 2.496903 0.000000 8.185414 8.606211 8.712148 0.000000 2.989292 3.179326 4.289716 6.347208 0.000000 1.755303 2.592478 2.470876 6.445981 2.260225 0.000000 1.709088 2.610603 2.591808 8.799108 3.082594 2.763286 0.000000 2.708621 3.069821 3.885308 8.925281 2.767437 3.476558 1.400838 0.000000 2.692731 3.800650 2.900452 9.522477 4.283874 3.659607 1.403122 2.424272 0.000000 4.514891 5.220782 5.180263 10.402404 4.843927 5.290392 2.806095 2.426749 2.425517 0.000000 4.002639 4.425531 5.010392 9.745560 3.820692 4.712708 2.424314 1.395728 2.797494 1.403915 0.000000 3.989770 4.959843 4.287709 10.293855 5.029900 4.847018 2.424984 2.800381 1.391720 1.408678 2.430253 0.000000 4.135142 4.611159 4.917791 4.142506 2.395125 2.470828 4.714312 4.888267 5.604679 6.621062 5.886001 6.492126 0.000000 2.792118 3.264353 3.812720 5.625547 1.220758 1.406378 3.317507 3.491841 4.359621 5.413943 4.614702 5.301036 1.486310 0.000000 5.174256 5.334415 6.094113 3.597936 2.939888 3.644699 5.762120 5.684900 6.789111 7.555783 6.648003 7.613564 1.411422 2.479920 0.000000 4.739038 5.496925 5.178055 3.700663 3.566530 3.007787 5.290670 5.697288 5.893499 7.092269 6.599940 6.767755 1.399699 2.527646 2.434996 0.000000 6.006244 6.671681 6.627612 11.454531 6.112055 6.727794 4.297589 3.793612 3.790527 1.491539 2.511966 2.513552 7.864451 6.747132 8.736534 8.288628 0.000000 6.827947 7.280013 7.394295 1.370167 5.029448 5.091687 7.432795 7.583937 8.178955 9.106074 8.442923 8.979782 2.778260 4.263742 2.408209 2.405154 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74090 1.22758 0.97496 1.00621 1.15565 0.38112 1.79735 1.80066 1.80124 0.20923 0.20794 0.20677 0.71577 0.75687 0.77131 0.47859 0.39781 0.20928 1.13254 0.85902 0.96086 1.02032 1.21713 1.05751 1.13603 0.42711 0.31446 0.37192 1.13252 0.85907 0.95533 1.02050 1.22444 1.23925 0.95232 0.46432 0.46168 0.27123 1.13229 0.85938 0.94480 0.88941 1.04667 1.24127 1.16313 0.23089 0.40721 0.33451 1.13241 0.85925 0.96742 0.85240 1.22002 1.07718 1.12236 0.35528 0.37979 0.27486 1.15929 0.83093 0.81527 0.83523 0.94294 1.14192 1.00207 0.27557 0.47175 0.26383 1.17417 0.81391 0.74706 0.52855 0.87327 0.86973 0.95393 0.16166 0.01628 0.01687 1.17440 0.81396 0.76154 0.52055 0.82134 0.85971 0.92639 0.10868 0.11580 0.03527 1.17438 0.81400 0.75511 0.53798 0.81415 0.84514 0.95816 0.10844 0.04392 0.19778 1.17443 0.81399 0.76596 0.36555 0.80696 0.84328 0.92713 0.06942 -0.01304 -0.23790 1.17435 0.81403 0.75186 0.54776 0.83066 0.86062 0.94335 0.14860 0.14344 0.19129 1.17435 0.81404 0.75164 0.53994 0.84059 0.86645 0.92669 0.20053 0.18356 0.08055 1.17427 0.81396 0.75215 0.42305 0.88900 0.84268 0.91015 -0.06965 0.12538 -0.17151 1.17449 0.81389 0.79424 0.22480 0.91376 0.76077 0.83628 0.05494 0.13264 0.05027 1.17438 0.81400 0.75554 0.54919 0.92092 0.78978 0.90730 0.05667 0.22013 0.15676 1.17436 0.81398 0.75015 0.56304 0.92349 0.80111 0.90118 0.13641 0.18379 0.13525 1.17415 0.81431 0.72439 0.72584 0.91518 0.90158 0.93684 0.19953 0.18030 0.24498 1.17446 0.81400 0.78232 0.28485 0.77668 0.82608 0.94135 -0.01924 0.12404 -0.04692 1.17432 0.81407 0.75132 0.53948 0.93466 0.80815 0.89789 0.09206 0.19674 0.14847 1.17427 0.81412 0.74605 0.50956 0.91335 0.84306 0.90498 0.04119 0.25433 0.16463 1.17432 0.81428 0.75181 0.68352 0.91956 0.91137 0.82145 0.19609 0.15229 0.11553 0.50209 0.19633 0.50818 0.20798 0.47910 0.15201 0.51732 0.23136 0.51787 0.23333 0.51212 0.22015 0.51720 0.23435 0.51154 0.25781 0.51119 0.25470 0.50722 0.24769 0.51251 0.22297 0.51841 0.23003 0.51651 0.25672 0.51652 0.25693 0.51323 0.23766 -2.3679 6.3735 -1.4614 6.9544 -95.4572 -137.8301 -126.3407 11.1942 14.8331 -7.3715 24.4188 -17.9541 -6.4647 11.1942 14.8331 -7.3715 -103.7145 41.4773 61.6962 -35.6379 117.9849 -26.9831 -34.4797 17.2904 18.5345 16.0716 -8571.6429 -1679.5137 -1019.7027 -21.3287 327.4126 150.9150 -139.3461 -28.3546 -178.9365 -1762.9780 -1672.9005 -449.4686 -166.3756 27.1482 80.4622 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 0 290.2297999999998 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614446 0.000000 1.627960 2.818471 0.000000 8.375740 8.919560 8.964241 0.000000 3.100310 3.299914 4.558902 6.438530 0.000000 1.861396 2.863523 2.673843 6.531666 2.322210 0.000000 1.881945 2.875879 2.860360 9.039060 3.317532 2.961520 0.000000 2.840663 3.226948 4.135955 9.258670 3.088424 3.704807 1.402965 0.000000 2.808867 4.055374 3.066209 9.654810 4.497889 3.761787 1.403564 2.480184 0.000000 4.671992 5.444931 5.400480 10.674700 5.183959 5.487870 2.791330 2.470309 2.467010 0.000000 4.143965 4.596589 5.245886 10.095022 4.182087 4.936950 2.401133 1.411720 2.836270 1.420942 0.000000 4.124708 5.205798 4.465486 10.453973 5.295656 4.980356 2.404878 2.841742 1.411986 1.420380 2.446042 0.000000 4.224941 4.812702 5.100277 4.230258 2.432006 2.457837 4.899488 5.165755 5.708011 6.874689 6.191153 6.644367 0.000000 2.868513 3.438150 4.011270 5.725297 1.268999 1.396164 3.512897 3.766820 4.488984 5.677581 4.913277 5.479748 1.499297 0.000000 5.344208 5.657201 6.397236 3.674764 2.857918 3.727678 5.878617 5.848914 6.797544 7.608915 6.777773 7.600588 1.423171 2.494509 0.000000 4.783180 5.618705 5.237823 3.753017 3.715335 2.925818 5.568929 6.104361 6.117100 7.564657 7.096328 7.107124 1.417284 2.576063 2.444457 0.000000 6.188537 6.909277 6.862192 11.767685 6.492229 6.954034 4.308504 3.857362 3.855781 1.517377 2.552086 2.552389 8.165064 7.051983 8.796795 8.847681 0.000000 6.986453 7.552608 7.622108 1.396175 5.097330 5.146787 7.658021 7.901347 8.307795 9.381397 8.784095 9.146019 2.837310 4.334815 2.441434 2.442402 10.530773 0.000000 6.624608 6.982166 7.537781 2.379460 4.254158 4.902173 7.190901 7.203875 8.016398 8.836098 8.071803 8.794579 2.455933 3.797457 1.400816 2.823610 9.964442 1.420485 0.000000 6.187971 6.961193 6.585618 2.492306 4.883876 4.330041 6.947044 7.422311 7.452252 8.804448 8.349995 8.375941 2.461505 3.861250 2.829737 1.410230 10.015508 1.418933 2.460518 0.000000 9.070109 9.752673 9.425259 1.467466 7.500287 7.211928 9.796417 10.180342 10.264311 11.464623 11.018641 11.094499 5.144557 6.629190 4.893892 4.301169 12.560524 2.454112 3.728230 2.892002 0.000000 2.960940 2.859502 4.482964 8.967103 2.561530 3.675371 2.175069 1.092908 3.460642 3.470374 2.197459 3.934237 4.893112 3.486546 5.397273 6.004629 4.748019 7.621685 6.783344 7.287448 9.990824 0.000000 2.902807 4.318808 2.557118 9.700337 5.044151 3.789466 2.174967 3.460707 1.094648 3.469287 3.930446 2.198844 5.877612 4.772228 7.104948 6.053303 4.749126 8.372482 8.252677 7.368646 10.170055 4.346593 0.000000 2.421812 3.454568 2.617985 6.357701 3.258830 1.026024 3.725262 4.639331 4.295014 6.261850 5.844729 5.580094 2.695098 2.149724 4.066825 2.670524 7.722450 5.025921 5.046703 4.010483 6.856797 4.669472 4.065569 0.000000 5.006770 5.220713 6.231474 10.463977 4.551646 5.710790 3.397061 2.166763 3.931981 2.180866 1.095721 3.439852 6.694699 5.473900 7.077759 7.721240 2.755804 9.194860 8.351343 8.913491 11.481812 2.525056 5.026138 6.672309 0.000000 4.977893 6.152159 5.034903 11.078018 6.285320 5.779349 3.401595 3.937634 2.169451 2.180925 3.440377 1.095894 7.430697 6.361055 8.437425 7.743182 2.757193 9.806990 9.565572 8.961511 11.616450 5.030105 2.529356 6.258696 4.347273 0.000000 5.368213 5.448796 6.629623 4.555312 2.501448 4.015298 5.764034 5.488210 6.819252 7.361033 6.378188 7.539119 2.166457 2.650339 1.094469 3.427146 8.505673 3.441856 2.177020 3.923932 5.865855 4.888102 7.272831 4.563488 6.534355 8.454292 0.000000 4.390096 5.439432 4.535317 4.639944 4.073250 2.647472 5.236845 6.003461 5.600226 7.309463 6.999837 6.662205 2.192047 2.835484 3.447783 1.096375 8.622512 3.424953 3.919213 2.155207 4.939335 6.059086 5.365488 2.112656 7.750929 7.206770 4.343392 0.000000 6.683284 7.592443 7.171579 11.930259 7.077963 7.330080 4.832456 4.622794 4.106448 2.180826 3.433334 2.711799 8.501461 7.493629 9.195325 9.035803 1.103651 10.733216 10.287448 10.149357 12.623397 5.584208 4.832854 8.008075 3.759091 2.502738 9.012193 8.740037 0.000000 6.691243 7.304286 7.549218 11.669219 6.493850 7.296132 4.829765 4.112752 4.612306 2.179794 2.721834 3.423178 8.223902 7.182935 8.686121 9.004494 1.103677 10.479233 9.815188 10.105109 12.541407 4.836074 5.576871 8.132327 2.520952 3.745501 8.306663 8.908104 1.787962 0.000000 6.633329 7.210610 7.248030 12.740042 7.203459 7.626485 4.800191 4.335470 4.350103 2.171479 3.064452 3.087701 9.010582 7.806514 9.661286 9.724228 1.107279 11.475006 10.878163 10.940778 13.546586 5.183318 5.200396 8.393005 3.166676 3.204769 9.323521 9.466266 1.780711 1.780136 0.000000 7.519759 7.745283 8.525712 2.558494 4.925020 5.870033 8.018238 7.885359 8.899989 9.528204 8.690996 9.608412 3.456160 4.676405 2.182327 3.917178 10.587642 2.168361 1.093846 3.441105 4.023519 7.382184 9.209023 6.079498 8.851771 10.406211 2.536972 5.012540 10.946896 10.340581 11.500909 0.000000 6.797315 7.681408 6.960437 2.784894 5.841516 4.981890 7.592632 8.200942 7.948840 9.439227 9.108321 8.884776 3.445687 4.741829 3.923257 2.168799 10.635641 2.194010 3.458415 1.093661 2.589436 8.155179 7.733927 4.484839 9.738815 9.369622 5.017308 2.464515 10.679903 10.787729 11.567613 4.350780 0.000000 8.878473 9.527652 9.107444 2.133528 7.601326 7.052478 9.792054 10.280522 10.265831 11.668306 11.219340 11.205500 5.192222 6.628090 5.121707 4.224053 12.847311 2.775896 4.094856 2.878506 1.106826 10.083136 10.084366 6.570509 11.747906 11.729440 6.131551 4.737232 12.928683 12.907065 13.794033 4.518531 2.393496 0.000000 8.990102 9.836266 9.264160 2.134018 7.547626 7.144902 9.576490 10.017431 9.906325 11.087872 10.767925 10.665283 5.206410 6.641791 5.132307 4.233299 12.123596 2.782956 4.103362 2.882280 1.106919 9.942879 9.777775 6.779026 11.271536 11.102696 6.140046 4.729859 12.097631 12.128890 13.134939 4.525367 2.379748 1.811381 0.000000 10.122486 10.754167 10.512341 2.048955 8.420356 8.263602 10.828965 11.155686 11.315843 12.435593 11.966454 12.113050 6.119372 7.615851 5.709111 5.365045 13.493280 3.325565 4.427830 3.962409 1.099337 10.931356 11.246276 7.933113 12.379705 12.636245 6.604171 6.034898 13.553810 13.423649 14.493954 4.480947 3.683516 1.804647 1.804418 0.000000 0.5189258 0.1171609 0.1086687 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10434 LenP2D= 32312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.56D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1332.12529248074 -1331.90878434951 0.216508131226 -1332.52299482567 -0.614210476153 -1332.60973271343 -0.086737887761 -1332.76971738992 -0.159984676498 -1332.79583137804 -0.026113988114 -1332.79915012043 -0.003318742396 -1332.79970829402 -0.000558173589 -1332.79978281008 -0.000074516052 -1332.79978554370 -0.000002733628 -1332.79967207462 0.000113469080 -1332.79967167494 0.000000399688 -1332.79967234740 -0.000000672461 -1332.79967241953 -0.000000072129 -1332.79967244253 -0.000000023004 -1332.79967244474 -0.000000002207 -1332.79967244484 -0.000000000105 -1332.79967244488 -0.000000000039 -1332.79967244488 0.000000000004 -1332.79967244 19 1.329444132691e+03 -6.644219192892e+03 2.223687491964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31623069e-01 2.50752626e+00 -5.74965316e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041243112 0.103369089 0.020558896 0.011190828 -0.148261459 0.123690979 0.027006112 -0.026266137 -0.174054675 -0.011173990 0.000780638 0.004105947 0.024769983 0.004901369 0.063579591 -0.052085611 0.022966878 -0.002802900 0.038420958 0.053085609 0.022575895 -0.007514724 -0.013847811 0.016794145 -0.004913162 -0.006806355 -0.020187703 0.002819249 0.006426853 -0.000640722 -0.000557140 -0.001389856 0.000053033 0.001210738 0.001370111 0.002858868 0.008101946 -0.004612118 -0.000913751 -0.014829389 -0.008380153 -0.049640789 0.006157279 -0.004147595 0.009920037 0.005943731 -0.001403836 -0.008285729 0.007863859 0.010278099 0.004470442 -0.001301127 -0.004784508 0.010151202 0.001671829 0.000067266 -0.000224098 -0.003608395 0.002983420 -0.003196845 -0.009787294 -0.002281646 0.009729418 0.003439473 0.001980707 -0.005009785 -0.000887565 -0.001237217 0.001222122 0.007863966 -0.003284649 -0.000051831 0.000325280 0.001031157 0.003831940 0.002269363 0.002675424 -0.003235557 0.001000678 0.000031499 -0.000359416 0.002278250 0.000954984 -0.002042624 0.000331459 0.001486572 -0.003571359 -0.001402201 -0.000102432 0.003196956 0.003870153 -0.000799356 0.000759428 -0.002973261 -0.000075046 0.001233179 -0.002368088 0.003225397 -0.004578638 -0.000626622 -0.001409572 -0.008742128 0.001489476 0.007573337 -0.004486495 -0.002752928 0.003901336 -0.006707032 0.174054675 0.030430117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.87835341942 -1332.87839641917 -0.000042999751 -1332.87839630990 0.000000109273 -1332.87839649791 -0.000000188011 -1332.87839661337 -0.000000115459 -1332.87839663633 -0.000000022958 -1332.87839663840 -0.000000002078 -1332.87839663847 -0.000000000068 -1332.87839663847 0.000000000005 -1332.87839664 9 1.327345265030e+03 -6.531644075586e+03 2.169000617066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 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 -88.315404 -18.811122 -18.773231 -18.769478 -18.748171 -14.048607 -10.021468 -9.985355 -9.965118 -9.963239 -9.941364 -9.937041 -9.933598 -9.933249 -9.931050 -9.927999 -9.926294 -9.925930 -9.921620 -9.918496 -9.907756 -7.905456 -5.925051 -5.924249 -5.922502 -0.988904 -0.987427 -0.957284 -0.889002 -0.838242 -0.809374 -0.794479 -0.735657 -0.711876 -0.701739 -0.697704 -0.672254 -0.653987 -0.620326 -0.583100 -0.575319 -0.571364 -0.545525 -0.536842 -0.509147 -0.494268 -0.479352 -0.454873 -0.443126 -0.442381 -0.428566 -0.428198 -0.415204 -0.408390 -0.401851 -0.400275 -0.397885 -0.390742 -0.389311 -0.380547 -0.372488 -0.356970 -0.356758 -0.348972 -0.340654 -0.336734 -0.327743 -0.322342 -0.295670 -0.292396 -0.270812 -0.258913 -0.254363 -0.250243 -0.247133 -0.245248 -0.240976 -0.237512 -0.218617 -0.211565 -0.097669 -0.082934 -0.076445 -0.059796 -0.054664 -0.026734 -0.007154 0.004680 0.025515 0.028653 0.054867 0.076431 0.078203 0.084453 0.090852 0.098989 0.100550 0.124442 0.132379 0.138286 0.141776 0.144339 0.148378 0.154294 0.155538 0.159769 0.166113 0.171380 0.175287 0.183208 0.191138 0.196588 0.203636 0.217273 0.219866 0.234602 0.238423 0.249185 0.251987 0.259332 0.267446 0.272765 0.279121 0.283322 0.286600 0.300311 0.306885 0.318716 0.321482 0.329459 0.332183 0.334741 0.340458 0.347196 0.351237 0.359803 0.365298 0.370221 0.373143 0.378121 0.383766 0.385718 0.392928 0.393496 0.404965 0.405688 0.409494 0.414250 0.416227 0.420710 0.433029 0.444243 0.469203 0.473859 0.476170 0.485350 0.498823 0.503588 0.514157 0.531543 0.545736 0.561869 0.575493 0.588860 0.603746 0.605134 0.609248 0.612430 0.627453 0.635418 0.650632 0.659462 0.679495 0.704036 0.706513 0.718778 0.722801 0.755193 0.762498 0.768993 0.772128 0.785590 0.797978 0.825664 0.843486 0.848872 0.867665 0.884903 0.896846 0.905901 0.929247 0.938037 0.941076 0.961614 0.974839 0.980352 0.994676 1.000545 1.014468 1.026734 1.030536 1.035662 1.039228 1.071527 1.072251 1.077373 1.111838 1.115521 1.167262 1.173215 1.193017 1.220610 1.255244 1.276994 1.295446 1.330419 1.338272 1.413442 1.442628 1.460563 1.587311 1.710379 1.761894 5.055789 5.084854 5.133326 7.378302 22.244276 22.276353 22.481617 22.497892 22.510217 22.551995 22.555289 22.564316 22.594887 22.635267 22.649680 22.683470 22.701923 22.760151 22.764717 31.471921 41.423905 41.449599 41.538362 41.558988 191.618949 121.098472 29.116350 29.118267 29.118698 29.117274 22.044684 15.957104 15.957195 15.958245 15.953285 15.956760 15.954538 15.954653 15.954365 15.953930 15.955006 15.954499 15.954844 15.954598 15.954314 15.955946 18.408769 17.471630 17.476648 17.477807 2.529452 2.544613 2.561924 2.849449 2.215267 1.532003 1.567454 1.712945 1.717786 1.626089 1.632819 2.006842 1.654968 2.012300 1.798749 1.469459 1.511618 1.666136 1.564434 1.251799 1.485742 1.833006 1.831713 1.448332 1.498262 1.377586 1.440912 1.295707 1.474359 1.857164 1.750076 1.252810 1.129932 1.165339 1.494199 1.929156 1.207440 1.686778 1.248479 1.172053 1.515504 1.582354 1.376112 2.038023 1.578191 2.154718 1.922745 1.874800 1.582083 1.754064 1.331843 1.954652 2.092544 2.297556 1.834409 3.110575 1.883962 2.205511 1.407975 1.411620 2.540507 2.497057 2.494838 2.704544 1.937804 1.467562 1.729943 1.202860 1.113418 1.302180 1.628823 1.489219 1.121918 1.413182 1.354601 1.345951 1.254190 1.351425 1.401301 1.205929 1.808252 1.173937 1.390448 1.381920 1.553944 1.032066 1.119673 1.380163 1.183731 1.330298 1.517523 1.825266 1.741857 1.291082 1.377589 1.329055 1.454437 1.768795 1.415240 1.699420 1.646806 1.497196 1.918594 1.564148 1.621090 1.693160 1.592381 1.405461 1.858858 1.804387 2.096439 1.651304 1.831662 1.917857 1.905560 1.820798 1.861922 1.906378 1.983715 1.867117 1.983680 1.723237 2.033718 1.806844 2.024164 2.451398 2.358848 1.970837 1.749549 1.821890 2.098304 2.217657 2.177545 2.350538 2.378421 2.135602 2.531702 2.398232 2.310959 3.448467 2.748438 3.104256 2.471329 2.410429 2.164828 2.137389 2.056851 2.366548 2.507908 2.619110 2.411958 2.388665 2.506474 2.560958 2.726145 2.480700 2.742825 2.501099 2.662762 2.872872 2.744685 2.831471 2.935028 2.837568 2.814599 2.787137 2.956030 2.840083 2.962527 3.126303 2.860720 2.905154 2.928951 3.008180 2.990464 2.714122 2.899797 2.766902 2.659552 2.674919 2.666317 3.008616 2.982520 2.743233 2.618203 2.636041 2.741184 2.597619 2.934481 3.821590 2.912378 2.880971 4.705297 2.974499 2.987311 4.649750 5.179898 5.384364 13.857636 13.827217 13.870386 29.747306 57.411754 57.407733 57.409293 57.390797 57.411810 57.407318 57.406520 57.401488 57.402438 57.383975 57.390670 57.396329 57.398564 57.383545 57.381945 80.072952 105.855815 105.852674 105.841834 105.843836 495.404014 1.327345265030D+03 PT4372.300S 2018-03-28T00:02:52.000+02:00 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 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.160749 -0.496890 -0.580650 -0.249560 -0.240993 -0.738794 -0.155444 -0.137631 -0.249061 0.484221 -0.405955 -0.378333 0.310522 0.243914 -0.344673 -0.382749 -0.817107 0.342382 -0.357157 -0.365552 -0.540223 0.301574 0.283842 0.368889 0.251318 0.248806 0.267736 0.248442 0.230645 0.234118 0.245092 0.264518 0.251566 0.226770 0.226553 0.249114 0.00000 -14.04861 -10.02147 -9.98536 -9.96512 -9.96324 -9.94136 -9.93704 -9.93360 -9.93325 -9.93105 -9.92800 -9.92629 -9.92593 -9.92162 -9.91850 -9.90776 -7.90546 -5.92505 -5.92425 -5.92250 -0.98890 -0.98743 -0.95728 -0.88900 -0.83824 -0.80937 -0.79448 -0.73566 -0.71188 -0.70174 -0.69770 -0.67225 -0.65399 -0.62033 -0.58310 -0.57532 -0.57136 -0.54553 -0.53684 -0.50915 -0.49427 -0.47935 -0.45487 -0.44313 -0.44238 -0.42857 -0.42820 -0.41520 -0.40839 -0.40185 -0.40027 -0.39789 -0.39074 -0.38931 -0.38055 -0.37249 -0.35697 -0.35676 -0.34897 -0.34065 -0.33673 -0.32774 -0.32234 -0.29567 -0.29240 -0.27081 -0.25891 -0.25436 -0.25024 -0.24713 -0.24525 -0.24098 -0.23751 -0.21862 -0.21157 -0.09767 -0.08293 -0.07645 -0.05980 -0.05466 -0.02673 -0.00715 0.00468 0.02551 0.02865 0.05487 0.07643 0.07820 0.08445 0.09085 0.09899 0.10055 0.12444 0.13238 0.13829 0.14178 0.14434 0.14838 0.15429 0.15554 0.15977 0.16611 0.17138 0.17529 0.18321 0.19114 0.19659 0.20364 0.21727 0.21987 0.23460 0.23842 0.24918 0.25199 0.25933 0.26745 0.27276 0.27912 0.28332 0.28660 0.30031 0.30688 0.31872 0.32148 0.32946 0.33218 0.33474 0.34046 0.34720 0.35124 0.35980 0.36530 0.37022 0.37314 0.37812 0.38377 0.38572 0.39293 0.39350 0.40497 0.40569 0.40949 0.41425 0.41623 0.42071 0.43303 0.44424 0.46920 0.47386 0.47617 0.48535 0.49882 0.50359 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0.51131 0.26267 0.51142 0.26386 0.51241 0.23667 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 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.007012 -0.480173 -0.545294 -0.255787 -0.278426 -0.687250 -0.062071 -0.185279 -0.255410 0.452502 -0.375786 -0.367057 0.293590 0.271436 -0.328038 -0.339558 -0.799560 0.334797 -0.346169 -0.358032 -0.537417 0.303818 0.290752 0.351583 0.245675 0.244353 0.277222 0.217601 0.229198 0.232377 0.244098 0.258207 0.245421 0.226025 0.224717 0.250920 0.00000 -8.88153061e-01 2.47268166e+00 -5.45041201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2575 6.2849 -1.3854 6.8202 -91.7362 -140.5362 -125.9330 13.3436 19.7346 -6.0098 27.6656 -21.1344 -6.5312 13.3436 19.7346 -6.0098 -115.2923 34.6737 76.0251 -24.1954 115.9518 -30.9416 -41.0139 19.8192 19.9555 8.7653 -8904.5364 -1673.7980 -1180.7798 45.0721 474.8036 174.2263 -195.7493 -44.3656 -225.7317 -1892.5624 -1765.9304 -477.9763 -180.9414 15.9519 71.2102 0 -1332.8783966 9.143E-9 1.514E-5 20.568689,-15.7129193,-4.8557697,9.9206452,14.672198,-4.4681415 C01 [X(C15H15N1O4S1)] -0.8881531 2.4726817 -0.5450412 @ -0.000075546 0.000033139 -0.000026491 0.000007405 -0.000034176 0.000010290 0.000007413 0.000001180 -0.000000960 0.000003014 -0.000011640 0.000003236 -0.000014617 -0.000007318 -0.000030836 0.000042782 -0.000016034 -0.000047088 0.000019582 0.000030654 0.000030504 0.000009026 0.000006544 -0.000000887 -0.000002821 -0.000007057 -0.000011101 0.000003987 0.000008483 -0.000012959 0.000008158 -0.000021955 0.000002661 -0.000010292 0.000018170 0.000012686 -0.000003174 -0.000004374 -0.000001425 0.000009711 0.000021072 0.000061339 0.000001414 -0.000003278 -0.000000874 0.000003610 0.000000626 -0.000012460 -0.000002933 -0.000003814 -0.000006382 -0.000007740 -0.000010677 -0.000002885 0.000009027 0.000001127 0.000004544 0.000004174 0.000000676 0.000002738 -0.000005950 0.000012476 -0.000003421 -0.000001756 -0.000001088 -0.000001849 -0.000001025 0.000002113 0.000000773 -0.000004900 -0.000012492 0.000000995 0.000000585 -0.000000962 0.000001364 -0.000000924 0.000002646 0.000002568 -0.000000662 -0.000003679 -0.000000460 0.000007379 0.000002297 0.000004747 0.000010016 -0.000005813 -0.000001408 -0.000009185 0.000011193 0.000001956 -0.000002522 -0.000003806 0.000020299 -0.000003100 -0.000001833 -0.000001711 0.000001721 0.000000881 0.000000614 0.000000717 -0.000002056 0.000002371 -0.000002089 -0.000000927 -0.000000068 -0.000000485 -0.000000296 -0.000000422 290.2297999999998 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000286218 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3265.inp" -scrdir="/scratch/" chk=000286218-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 000286218 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000039 0.105489 0.028801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.190848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.4197828281 248 576 248 80 80 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 36 36 36 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 0 290.2297999999998 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614445 0.000000 1.627961 2.818471 0.000000 8.375740 8.919560 8.964242 0.000000 3.100310 3.299914 4.558903 6.438531 0.000000 1.861396 2.863523 2.673844 6.531666 2.322210 0.000000 1.881945 2.875879 2.860361 9.039060 3.317533 2.961520 0.000000 2.840663 3.226947 4.135955 9.258671 3.088424 3.704807 1.402965 0.000000 2.808868 4.055374 3.066210 9.654810 4.497889 3.761787 1.403564 2.480184 0.000000 4.671992 5.444931 5.400480 10.674700 5.183959 5.487871 2.791329 2.470310 2.467010 0.000000 4.143965 4.596588 5.245886 10.095022 4.182087 4.936949 2.401132 1.411720 2.836269 1.420942 0.000000 4.124709 5.205797 4.465486 10.453973 5.295656 4.980356 2.404877 2.841742 1.411985 1.420380 2.446042 0.000000 4.224941 4.812702 5.100278 4.230258 2.432006 2.457837 4.899489 5.165755 5.708011 6.874689 6.191153 6.644368 0.000000 2.868512 3.438150 4.011270 5.725297 1.268999 1.396163 3.512897 3.766820 4.488984 5.677581 4.913276 5.479748 1.499297 0.000000 5.344208 5.657201 6.397237 3.674764 2.857918 3.727678 5.878618 5.848914 6.797544 7.608915 6.777773 7.600588 1.423171 2.494510 0.000000 4.783180 5.618705 5.237824 3.753018 3.715335 2.925818 5.568929 6.104360 6.117099 7.564657 7.096327 7.107124 1.417284 2.576063 2.444456 0.000000 6.188538 6.909277 6.862193 11.767685 6.492229 6.954034 4.308504 3.857362 3.855780 1.517376 2.552086 2.552389 8.165065 7.051983 8.796795 8.847681 0.000000 6.986453 7.552608 7.622108 1.396176 5.097330 5.146787 7.658021 7.901347 8.307796 9.381397 8.784094 9.146019 2.837310 4.334816 2.441434 2.442402 10.530774 0.000000 6.624608 6.982166 7.537781 2.379460 4.254158 4.902172 7.190902 7.203875 8.016398 8.836098 8.071803 8.794580 2.455933 3.797457 1.400816 2.823609 9.964443 1.420485 0.000000 6.187970 6.961193 6.585618 2.492306 4.883876 4.330041 6.947044 7.422311 7.452252 8.804447 8.349994 8.375941 2.461505 3.861250 2.829736 1.410229 10.015509 1.418932 2.460518 0.000000 9.070109 9.752674 9.425260 1.467465 7.500288 7.211929 9.796418 10.180343 10.264312 11.464623 11.018640 11.094499 5.144557 6.629191 4.893891 4.301170 12.560524 2.454112 3.728230 2.892002 0.000000 2.960941 2.859502 4.482965 8.967103 2.561530 3.675371 2.175070 1.092907 3.460642 3.470374 2.197459 3.934237 4.893113 3.486546 5.397273 6.004629 4.748018 7.621685 6.783344 7.287448 9.990825 0.000000 2.902808 4.318808 2.557118 9.700337 5.044152 3.789466 2.174967 3.460708 1.094648 3.469288 3.930446 2.198845 5.877612 4.772228 7.104948 6.053303 4.749126 8.372483 8.252678 7.368646 10.170055 4.346594 0.000000 2.421812 3.454568 2.617986 6.357700 3.258830 1.026025 3.725263 4.639332 4.295014 6.261851 5.844729 5.580094 2.695098 2.149724 4.066824 2.670524 7.722451 5.025920 5.046702 4.010482 6.856797 4.669473 4.065569 0.000000 5.006770 5.220713 6.231475 10.463978 4.551646 5.710790 3.397061 2.166763 3.931981 2.180866 1.095721 3.439852 6.694700 5.473900 7.077759 7.721240 2.755804 9.194860 8.351344 8.913491 11.481813 2.525056 5.026138 6.672309 0.000000 4.977894 6.152159 5.034903 11.078019 6.285320 5.779350 3.401595 3.937635 2.169451 2.180925 3.440377 1.095894 7.430697 6.361055 8.437425 7.743182 2.757193 9.806991 9.565572 8.961511 11.616450 5.030105 2.529356 6.258697 4.347273 0.000000 5.368213 5.448796 6.629624 4.555313 2.501448 4.015298 5.764035 5.488210 6.819253 7.361033 6.378187 7.539120 2.166458 2.650340 1.094470 3.427146 8.505674 3.441857 2.177020 3.923932 5.865856 4.888102 7.272831 4.563489 6.534355 8.454293 0.000000 4.390096 5.439432 4.535318 4.639943 4.073251 2.647473 5.236846 6.003462 5.600227 7.309463 6.999836 6.662206 2.192046 2.835484 3.447782 1.096374 8.622513 3.424952 3.919213 2.155207 4.939335 6.059086 5.365489 2.112656 7.750930 7.206771 4.343392 0.000000 6.683284 7.592442 7.171579 11.930259 7.077963 7.330080 4.832456 4.622794 4.106447 2.180826 3.433334 2.711799 8.501461 7.493628 9.195325 9.035802 1.103651 10.733216 10.287448 10.149356 12.623397 5.584207 4.832854 8.008075 3.759091 2.502737 9.012193 8.740037 0.000000 6.691243 7.304286 7.549218 11.669220 6.493851 7.296132 4.829765 4.112753 4.612306 2.179794 2.721834 3.423178 8.223903 7.182935 8.686122 9.004494 1.103676 10.479233 9.815188 10.105109 12.541408 4.836074 5.576872 8.132327 2.520952 3.745501 8.306664 8.908104 1.787962 0.000000 6.633329 7.210610 7.248030 12.740042 7.203459 7.626484 4.800190 4.335470 4.350102 2.171479 3.064452 3.087700 9.010582 7.806514 9.661286 9.724228 1.107278 11.475007 10.878164 10.940778 13.546586 5.183318 5.200395 8.393005 3.166676 3.204768 9.323521 9.466266 1.780712 1.780136 0.000000 7.519759 7.745283 8.525713 2.558494 4.925020 5.870033 8.018239 7.885360 8.899989 9.528204 8.690996 9.608413 3.456160 4.676406 2.182328 3.917178 10.587642 2.168361 1.093846 3.441106 4.023520 7.382185 9.209024 6.079499 8.851772 10.406211 2.536972 5.012540 10.946897 10.340582 11.500909 0.000000 6.797315 7.681408 6.960438 2.784894 5.841517 4.981891 7.592633 8.200943 7.948841 9.439227 9.108321 8.884777 3.445687 4.741830 3.923257 2.168800 10.635642 2.194010 3.458415 1.093662 2.589436 8.155179 7.733928 4.484839 9.738815 9.369623 5.017309 2.464515 10.679904 10.787730 11.567613 4.350781 0.000000 8.878473 9.527652 9.107444 2.133528 7.601326 7.052478 9.792055 10.280521 10.265831 11.668306 11.219339 11.205499 5.192221 6.628090 5.121707 4.224053 12.847311 2.775896 4.094856 2.878506 1.106827 10.083136 10.084366 6.570509 11.747906 11.729440 6.131551 4.737231 12.928683 12.907065 13.794033 4.518531 2.393495 0.000000 8.990102 9.836266 9.264161 2.134018 7.547626 7.144902 9.576490 10.017431 9.906325 11.087872 10.767924 10.665283 5.206409 6.641791 5.132307 4.233299 12.123597 2.782956 4.103362 2.882280 1.106919 9.942879 9.777775 6.779026 11.271536 11.102697 6.140046 4.729859 12.097630 12.128890 13.134939 4.525367 2.379748 1.811381 0.000000 10.122486 10.754167 10.512342 2.048955 8.420355 8.263602 10.828965 11.155686 11.315843 12.435592 11.966453 12.113050 6.119372 7.615851 5.709110 5.365045 13.493280 3.325565 4.427830 3.962409 1.099336 10.931356 11.246276 7.933113 12.379705 12.636245 6.604171 6.034897 13.553810 13.423649 14.493954 4.480948 3.683516 1.804647 1.804417 0.000000 C15H15NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:17,21,11,12,15,16,19,20,8,9,10,13,18,7,14,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:36SO1O1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;;s8s10;s9s10;;s5s6s13;s13;s13;s10;s4;s15s18;s16s18;s4;s8;s9;s6;s11;s12;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189258 0.1171608 0.1086687 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= 12880 NPrTT= 65465 LenC2= 10434 LenP2D= 32310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.56D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1332.14959536938 -1331.30573764344 0.843857725938 -1332.28126606461 -0.975528421163 -1332.24755831597 0.033707748636 -1332.72319184862 -0.475633532652 -1332.79970914508 -0.076517296459 -1332.86442249163 -0.064713346543 -1332.87529433406 -0.010871842438 -1332.87802182036 -0.002727486298 -1332.87833789274 -0.000316072382 -1332.87836547736 -0.000027584615 -1332.87836798053 -0.000002503169 -1332.87837711998 -0.000009139449 -1332.87837709644 0.000000023537 -1332.87837717592 -0.000000079484 -1332.87837743307 -0.000000257143 -1332.87837752650 -0.000000093430 -1332.87837753198 -0.000000005481 -1332.87837753262 -0.000000000637 -1332.87837753267 -0.000000000054 -1332.87837753267 0.000000000001 -1332.87837753 21 1.327345319137e+03 -6.531643852164e+03 2.169000372666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409016. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.65D+02 1.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.59D+02 3.59D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.45D-01 1.20D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.39D-04 2.96D-03. 87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.24D-07 2.23D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.45D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.01D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.025 8.965 173.385 -4.543 -17.699 185.811 465.431 5.721 332.295 -19.090 -68.155 469.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2709.900S 2018-03-28T00:14:23.000+02:00 -88.31540 -18.81113 -18.77323 -18.76947 -18.74817 -14.04861 -10.02147 -9.98537 -9.96512 -9.96322 -9.94136 -9.93703 -9.93361 -9.93324 -9.93107 -9.92800 -9.92631 -9.92592 -9.92163 -9.91851 -9.90775 -7.90545 -5.92505 -5.92425 -5.92250 -0.98890 -0.98743 -0.95729 -0.88900 -0.83825 -0.80937 -0.79449 -0.73566 -0.71188 -0.70174 -0.69771 -0.67225 -0.65399 -0.62033 -0.58310 -0.57532 -0.57137 -0.54553 -0.53684 -0.50915 -0.49427 -0.47935 -0.45487 -0.44313 -0.44238 -0.42857 -0.42820 -0.41521 -0.40839 -0.40185 -0.40027 -0.39789 -0.39074 -0.38931 -0.38055 -0.37249 -0.35697 -0.35676 -0.34898 -0.34065 -0.33673 -0.32775 -0.32234 -0.29568 -0.29240 -0.27081 -0.25892 -0.25436 -0.25024 -0.24713 -0.24525 -0.24097 -0.23751 -0.21862 -0.21157 -0.09767 -0.08293 -0.07644 -0.05979 -0.05467 -0.02673 -0.00715 0.00469 0.02552 0.02865 0.05486 0.07643 0.07820 0.08446 0.09083 0.09899 0.10055 0.12444 0.13237 0.13829 0.14177 0.14434 0.14838 0.15429 0.15553 0.15977 0.16612 0.17138 0.17528 0.18320 0.19114 0.19657 0.20366 0.21725 0.21986 0.23460 0.23842 0.24916 0.25198 0.25929 0.26743 0.27277 0.27911 0.28327 0.28658 0.30032 0.30684 0.31872 0.32147 0.32947 0.33219 0.33476 0.34049 0.34720 0.35122 0.35979 0.36530 0.37017 0.37316 0.37811 0.38379 0.38572 0.39293 0.39347 0.40494 0.40574 0.40944 0.41423 0.41621 0.42071 0.43301 0.44424 0.46916 0.47385 0.47615 0.48535 0.49883 0.50362 0.51417 0.53155 0.54572 0.56186 0.57548 0.58887 0.60375 0.60515 0.60925 0.61244 0.62748 0.63542 0.65068 0.65948 0.67949 0.70404 0.70650 0.71878 0.72283 0.75519 0.76252 0.76898 0.77213 0.78560 0.79800 0.82566 0.84349 0.84887 0.86767 0.88491 0.89683 0.90590 0.92923 0.93804 0.94107 0.96160 0.97481 0.98035 0.99468 1.00054 1.01446 1.02674 1.03054 1.03568 1.03921 1.07151 1.07224 1.07739 1.11179 1.11548 1.16723 1.17321 1.19300 1.22060 1.25523 1.27697 1.29542 1.33042 1.33824 1.41345 1.44262 1.46056 1.58731 1.71037 1.76186 5.05579 5.08485 5.13332 7.37830 22.24427 22.27636 22.48161 22.49789 22.51023 22.55200 22.55528 22.56431 22.59489 22.63527 22.64967 22.68348 22.70191 22.76016 22.76470 31.47192 41.42391 41.44960 41.53836 41.55899 191.61895 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 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.007116 -0.480199 -0.545313 -0.255755 -0.278455 -0.687275 -0.061904 -0.185273 -0.255636 0.452603 -0.375808 -0.367093 0.293553 0.271395 -0.328123 -0.339401 -0.799622 0.334826 -0.346182 -0.358053 -0.537419 0.303802 0.290818 0.351571 0.245694 0.244340 0.277244 0.217567 0.229198 0.232387 0.244098 0.258201 0.245425 0.226025 0.224719 0.250927 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 S O O O O N C C C C C C C C C C C C C C C 1.007116 -0.480199 -0.545313 -0.255755 -0.278455 -0.335704 -0.061904 0.118529 0.035182 0.452603 -0.130114 -0.122753 0.293553 0.271395 -0.050879 -0.121834 -0.093939 0.334826 -0.087981 -0.112628 0.164253 0.00000 9.46949245e-01 -1.84862884e+00 -1.69869431e+00 3.02024549e+02 8.96502663e+00 1.73385425e+02 -4.54290433e+00 -1.76993167e+01 1.85811186e+02 -8.2785 -2.0061 -0.0004 0.0005 0.0017 2.2297 16.6098 25.7374 32.7803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5822 25.4508 32.6860 39.2823 58.1441 65.3822 94.6602 101.3993 129.2070 133.1348 144.3791 188.5803 201.2605 221.7060 229.7191 235.7035 265.9205 291.4355 302.9524 319.7484 369.1457 383.9304 406.1213 413.0059 417.4096 445.0836 463.1246 483.6233 505.4588 512.9277 576.0303 586.9964 620.2587 627.4353 659.4061 680.7385 705.4982 755.4790 761.7810 775.8674 811.4639 814.6396 822.6649 840.1999 842.1767 857.2829 938.6462 955.6482 959.3039 979.3651 982.4872 990.2046 991.1403 991.8993 999.4768 1049.1879 1049.2538 1064.8440 1112.0476 1118.8406 1122.0240 1155.7751 1182.4354 1188.0352 1207.3613 1218.0690 1241.5090 1299.6066 1302.0906 1332.8639 1378.2645 1382.9271 1391.9904 1398.9468 1428.4452 1437.1932 1468.7189 1471.0744 1471.1733 1471.5934 1474.8268 1499.5263 1553.5662 1588.4464 1592.7985 1595.2007 1619.5237 2966.0287 2980.9873 3057.0567 3063.6610 3093.0869 3129.4827 3132.3918 3137.2328 3141.8151 3156.8775 3164.2140 3167.5606 3177.0435 3184.7070 3510.9338 5.1093 3.4416 1.0621 3.8810 5.2840 5.8907 4.9427 5.6279 5.4528 6.6880 5.6978 4.1155 9.2086 1.4323 4.8381 4.6478 5.3176 5.6792 4.6010 5.0569 5.2370 4.1090 2.8468 2.9028 9.4891 5.0924 4.4171 1.4957 2.9118 2.6403 5.4109 6.1155 6.9439 6.8714 5.4706 4.0712 3.2146 4.2349 6.0901 4.9743 1.5899 4.1639 1.5511 6.0112 1.2787 1.5917 1.3945 1.3376 9.7194 1.3972 8.2053 3.1216 1.4003 1.8190 2.7160 1.9043 1.9436 2.4123 1.2594 1.3929 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