Gaussian 09 GINC-KIMIK2073 CBGUSER 000210888 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 347.7114999999998 0 1 AuxInfo=1/0/N:17,18,15,16,22,23,20,21,10,11,8,9,12,13,24,19,14,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:41ClSO1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s6;s8;s9;s10;s11s12;s3s6s7;s12;s13;s15;s16s17;s2;s19;s19;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s7;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14376.inp" -scrdir="/scratch/" chk=000210888.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210888 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 35 32 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 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 3 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 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 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 R42 R43 1 2 2 2 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 4 5 7 19 14 8 9 14 14 35 10 25 26 11 27 28 12 29 30 13 31 32 13 15 16 17 33 18 34 18 36 37 20 21 22 38 23 39 24 40 24 41 1.7242 1.4511 1.4352 1.7521 1.7174 1.2275 1.4853 1.4923 1.4161 1.4119 1.0303 1.5391 1.1129 1.1165 1.5378 1.1125 1.118 1.5048 1.111 1.1096 1.5036 1.1106 1.1117 1.4104 1.4026 1.4031 1.397 1.089 1.3969 1.0892 1.397 1.0884 1.0885 1.4026 1.4001 1.3948 1.098 1.3996 1.1017 1.3999 1.0898 1.3949 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 7 8 8 9 2 2 14 6 6 6 10 10 25 6 6 6 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 13 11 11 12 3 3 6 12 12 17 13 13 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 5 7 19 7 19 19 9 14 14 14 35 35 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 15 15 12 16 16 6 7 7 17 33 33 18 34 34 18 36 36 17 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 22 23 23 119.8642 100.1768 109.513 108.8063 111.4326 105.5864 115.1128 121.1382 115.4226 122.3533 117.8125 119.1062 113.4633 109.2944 107.4903 110.4794 110.0418 105.7435 113.4833 107.6989 107.8184 110.7599 109.6875 107.1515 111.7966 110.6336 109.0932 109.5572 110.6425 104.8995 113.0095 108.5077 110.1221 110.6583 109.8074 104.3794 121.4142 119.0564 119.5294 121.6725 119.0194 119.3059 121.8649 118.6182 119.4113 120.6736 119.9263 119.4 120.7518 119.8346 119.4136 119.8494 119.9834 120.1672 119.8896 119.9619 120.1486 119.1806 120.4403 120.3671 120.2557 120.0446 119.6985 120.0558 120.3279 119.6114 118.4289 120.8605 120.7104 118.5723 120.4553 120.9721 118.7019 118.9784 122.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 5 5 19 19 4 4 5 5 7 7 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 2 2 35 35 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 32 10 10 15 15 10 10 13 13 11 11 12 12 12 12 33 33 13 13 34 34 15 15 36 36 2 2 21 21 2 2 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 35 14 35 14 35 20 21 20 21 20 21 10 25 26 10 25 26 11 27 28 11 27 28 3 7 3 7 3 6 3 6 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 15 13 15 13 15 12 16 12 16 12 16 11 16 11 16 17 33 17 33 18 34 18 34 18 36 18 36 17 37 17 37 16 37 16 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 1 23 1 23 1 22 1 22 173.3569 -16.5141 -60.09 110.0391 59.6291 -130.2419 -7.6122 171.1342 -142.5747 36.1716 99.4532 -81.8005 -69.1787 167.0376 52.7241 77.6546 -46.1291 -160.4426 67.1294 -55.8481 -171.171 -81.6416 155.3809 40.058 -164.3567 19.4331 -17.6191 166.1707 -10.6159 165.7176 179.3778 -4.2886 82.0408 -40.3584 -155.2614 -154.8242 82.7767 -32.1264 -38.4297 -160.8288 84.2681 -79.3973 157.4858 43.8103 41.8796 -81.2372 165.0873 159.952 36.8352 -76.8403 -63.0542 116.8688 59.9583 -120.1187 175.1352 -4.9418 63.7645 -116.7871 -174.3188 5.1295 -59.6172 119.8312 -0.7817 179.7715 179.2957 -0.1511 -179.9492 0.0765 -0.0247 -179.999 -179.2596 0.6989 0.202 -179.8395 0.1529 -179.893 -179.8727 0.0814 -0.0751 179.9219 179.9662 -0.0368 -0.1029 179.9001 179.943 -0.054 178.97 -0.6095 0.2227 -179.3568 -178.9152 1.8899 -0.1838 -179.3787 -0.0832 -179.9112 179.4977 -0.3302 0.0075 -179.7815 179.2082 -0.5808 179.9109 -0.0966 -0.2609 179.7317 -179.8731 0.1344 -0.0852 179.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 246 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 14397 LenP2D= 44195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.88D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00391 0.00608 0.00828 0.01036 0.01210 0.01215 0.01318 0.01470 0.01605 0.01651 0.01678 0.01926 0.02077 0.02086 0.02088 0.02092 0.02095 0.02111 0.02119 0.02122 0.02127 0.02128 0.02130 0.02130 0.02136 0.02144 0.03043 0.03947 0.04692 0.04813 0.05257 0.05365 0.05499 0.06045 0.06620 0.08073 0.08550 0.09316 0.09501 0.09581 0.09634 0.09939 0.10590 0.11244 0.12919 0.13218 0.14131 0.14455 0.15812 0.15987 0.15999 0.16000 0.16000 0.16000 0.16006 0.16015 0.16515 0.18225 0.19038 0.22000 0.22007 0.22203 0.22446 0.22838 0.23243 0.23483 0.23817 0.24489 0.24635 0.24949 0.25000 0.26198 0.26731 0.27461 0.29196 0.30729 0.31745 0.31801 0.31962 0.32262 0.32359 0.32413 0.32516 0.32529 0.32617 0.32673 0.32820 0.33392 0.33906 0.33958 0.34768 0.34849 0.34910 0.34965 0.34990 0.35061 0.36348 0.39203 0.40096 0.41468 0.41670 0.41989 0.43125 0.44092 0.44604 0.45484 0.45627 0.45691 0.45948 0.46148 0.46349 0.48662 0.53466 0.65593 0.92694 0.99523 RFO step: Lambda=-2.11943087D-08. 1 2 3 0.00166693 0.00000117 0.00000000 0.00000051 0.00000019 0.00000019 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 R42 R43 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.43558 3.07710 3.05056 3.49098 3.55979 2.40452 2.78615 2.79758 2.63211 2.66332 1.93702 2.94174 2.08765 2.09067 2.93794 2.09047 2.08174 2.88388 2.09666 2.09044 2.88336 2.09008 2.09606 2.70265 2.67900 2.67974 2.66930 2.07332 2.66925 2.07305 2.66704 2.07014 2.07026 2.65372 2.65259 2.66978 2.06835 2.66961 2.06452 2.66501 2.06569 2.66614 2.06566 2.11294 1.74060 1.88953 1.94358 1.92047 1.83119 2.03455 2.17438 2.04444 2.10467 1.91828 2.20432 1.98033 1.91587 1.88424 1.92129 1.90661 1.85059 1.97081 1.89228 1.86419 1.92544 1.90937 1.89968 1.99227 1.88393 1.88894 1.93677 1.89605 1.86091 2.02231 1.87576 1.87396 1.89617 1.93312 1.85467 2.13524 2.07107 2.07688 2.14020 2.07171 2.07118 2.15141 2.09280 2.03873 2.12440 2.07558 2.08321 2.12641 2.07318 2.08359 2.08309 2.09696 2.10313 2.08442 2.09640 2.10237 2.03227 2.07884 2.17080 2.05553 2.10542 2.12204 2.05045 2.10821 2.12428 2.07225 2.10553 2.10539 2.07742 2.10146 2.10429 2.07042 2.07288 2.13988 -3.11454 -0.30464 -0.86327 1.94663 1.21376 -2.25952 -0.15816 2.93172 -2.50249 0.58738 1.68819 -1.50512 -1.26504 2.86043 0.85067 1.60833 -0.54939 -2.55915 1.21646 -0.92263 -2.96719 -1.67742 2.46668 0.42212 -3.05782 0.06021 -0.18583 2.93219 -0.31395 2.85038 -3.06586 0.09847 1.36951 -0.79253 -2.80030 -2.75893 1.36222 -0.64554 -0.73360 -2.89564 1.37978 -1.31710 2.84246 0.85345 0.80335 -1.32028 2.97390 2.89262 0.76899 -1.22002 -0.99933 2.14070 1.13402 -2.00914 -3.10876 0.03127 1.02316 -2.13389 3.13587 -0.02118 -1.11646 2.00967 -0.01855 3.13850 3.12461 -0.00153 -3.14046 0.00289 -0.00038 -3.14021 -3.12508 0.01334 0.00167 3.14009 0.00220 -3.14071 -3.14116 -0.00089 0.00014 3.14121 -3.13827 0.00280 -0.00206 3.14006 3.14086 -0.00020 3.09557 -0.02516 0.00873 -3.11200 -3.09137 0.07362 -0.00590 -3.12409 -0.00349 -3.13924 3.11703 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0.00013 0.00021 0.00017 0.00007 0.00006 0.00005 -0.00010 -0.00011 -0.00013 -0.00018 -0.00014 0.00000 0.00004 0.00031 0.00027 -0.00038 -0.00042 0.00001 -0.00004 0.00000 -0.00004 -0.00010 -0.00005 -0.00005 -0.00010 -0.00006 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00007 0.00006 0.00011 0.00005 0.00011 -0.00007 -0.00013 -0.00005 -0.00010 -0.00004 -0.00010 0.00002 0.00008 -0.00004 0.00002 -0.00008 -0.00005 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00010 0.00006 0.00006 0.00001 -0.00011 -0.00004 -0.00006 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00009 -0.00001 -0.00009 -0.00070 0.00044 -0.00001 0.00000 -0.00002 -0.00007 0.00004 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00013 -0.00017 -0.00008 0.00040 -0.00001 0.00009 0.00017 0.00031 0.00025 0.00023 0.00001 -0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00006 0.00000 0.00004 0.00000 -0.00006 0.00000 0.00002 0.00007 -0.00001 0.00002 0.00000 -0.00010 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00007 -0.00067 0.00161 -0.00071 0.00157 -0.00066 0.00162 0.00070 0.00052 0.00083 0.00065 0.00085 0.00067 -0.00008 -0.00014 -0.00009 0.00103 0.00098 0.00102 -0.00006 -0.00008 -0.00004 -0.00108 -0.00110 -0.00106 -0.00139 -0.00128 -0.00029 -0.00019 0.00028 0.00018 -0.00240 -0.00250 0.00005 0.00010 0.00005 0.00002 0.00007 0.00002 0.00006 0.00011 0.00006 0.00011 0.00008 0.00005 0.00018 0.00015 0.00012 0.00010 0.00006 0.00004 0.00010 0.00014 0.00011 0.00015 0.00010 0.00014 -0.00001 -0.00013 0.00002 -0.00009 -0.00001 -0.00012 -0.00009 0.00002 -0.00013 -0.00002 -0.00005 -0.00005 -0.00001 -0.00002 0.00014 0.00013 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00016 -0.00016 0.00003 0.00002 0.00016 0.00020 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 3.43549 3.07709 3.05046 3.49028 3.56023 2.40452 2.78615 2.79756 2.63203 2.66336 1.93698 2.94170 2.08763 2.09068 2.93792 2.09049 2.08173 2.88390 2.09667 2.09043 2.88338 2.09008 2.09607 2.70263 2.67901 2.67976 2.66929 2.07332 2.66924 2.07305 2.66705 2.07014 2.07026 2.65372 2.65258 2.66977 2.06835 2.66959 2.06452 2.66502 2.06570 2.66616 2.06567 2.11298 1.74062 1.88941 1.94341 1.92038 1.83159 2.03454 2.17446 2.04461 2.10497 1.91853 2.20455 1.98034 1.91580 1.88422 1.92137 1.90661 1.85059 1.97081 1.89235 1.86419 1.92541 1.90939 1.89962 1.99227 1.88397 1.88894 1.93671 1.89605 1.86093 2.02238 1.87576 1.87398 1.89617 1.93302 1.85469 2.13523 2.07107 2.07689 2.14021 2.07170 2.07117 2.15151 2.09276 2.03868 2.12439 2.07557 2.08322 2.12641 2.07317 2.08360 2.08308 2.09697 2.10313 2.08442 2.09641 2.10236 2.03216 2.07893 2.17081 2.05551 2.10542 2.12206 2.05043 2.10823 2.12427 2.07230 2.10551 2.10537 2.07746 2.10144 2.10426 2.07046 2.07291 2.13981 -3.11521 -0.30303 -0.86398 1.94821 1.21310 -2.25790 -0.15745 2.93224 -2.50166 0.58803 1.68904 -1.50445 -1.26512 2.86029 0.85058 1.60936 -0.54841 -2.55813 1.21640 -0.92270 -2.96723 -1.67850 2.46558 0.42106 -3.05920 0.05893 -0.18612 2.93201 -0.31367 2.85056 -3.06826 0.09596 1.36955 -0.79244 -2.80025 -2.75891 1.36229 -0.64552 -0.73354 -2.89553 1.37984 -1.31698 2.84254 0.85350 0.80353 -1.32013 2.97402 2.89272 0.76905 -1.21999 -0.99923 2.14084 1.13413 -2.00899 -3.10866 0.03141 1.02315 -2.13402 3.13590 -0.02127 -1.11647 2.00954 -0.01864 3.13852 3.12448 -0.00154 -3.14052 0.00284 -0.00040 -3.14023 -3.12494 0.01347 0.00170 3.14011 0.00223 -3.14070 -3.14113 -0.00088 0.00012 3.14120 -3.13827 0.00280 -0.00207 3.14004 3.14086 -0.00021 3.09541 -0.02533 0.00876 -3.11198 -3.09122 0.07382 -0.00594 -3.12409 -0.00349 -3.13924 3.11703 -0.01872 -0.00202 -3.13698 3.11590 -0.01906 3.14133 -0.00417 -0.00611 3.13158 -3.13848 0.00703 -0.00353 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.007934 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.650641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 4 5 7 19 14 8 9 14 14 35 10 25 26 11 27 28 12 29 30 13 31 32 13 15 16 17 33 18 34 18 36 37 20 21 22 38 23 39 24 40 24 41 1.818 1.6283 1.6143 1.8473 1.8838 1.2724 1.4744 1.4804 1.3929 1.4094 1.025 1.5567 1.1047 1.1063 1.5547 1.1062 1.1016 1.5261 1.1095 1.1062 1.5258 1.106 1.1092 1.4302 1.4177 1.4181 1.4125 1.0972 1.4125 1.097 1.4113 1.0955 1.0955 1.4043 1.4037 1.4128 1.0945 1.4127 1.0925 1.4103 1.0931 1.4109 1.0931 -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|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 7 8 8 9 2 2 14 6 6 6 10 10 25 6 6 6 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 13 11 11 12 3 3 6 12 12 17 13 13 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 5 7 19 7 19 19 9 14 14 14 35 35 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 15 15 12 16 16 6 7 7 17 33 33 18 34 34 18 36 36 17 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 22 23 23 121.0627 99.7288 108.2622 111.3591 110.0347 104.9195 116.5709 124.5827 117.1378 120.5884 109.9096 126.2982 113.4647 109.7715 107.9588 110.0818 109.2409 106.0313 112.9189 108.4197 106.8101 110.3198 109.3991 108.8439 114.1487 107.941 108.228 110.969 108.6359 106.622 115.8697 107.4734 107.3702 108.6426 110.7597 106.265 122.34 118.6635 118.9964 122.6243 118.7001 118.6698 123.2668 119.9087 116.8108 121.7189 118.9218 119.3592 121.8343 118.7847 119.3808 119.3521 120.1472 120.5006 119.4282 120.1149 120.4568 116.4408 119.1089 124.3777 117.773 120.6318 121.5841 117.482 120.7916 121.7123 118.7315 120.6378 120.6299 119.0274 120.4046 120.5669 118.6261 118.7674 122.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 5 5 19 19 4 4 5 5 7 7 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 2 2 35 35 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 32 10 10 15 15 10 10 13 13 11 11 12 12 12 12 33 33 13 13 34 34 15 15 36 36 2 2 21 21 2 2 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 35 14 35 14 35 20 21 20 21 20 21 10 25 26 10 25 26 11 27 28 11 27 28 3 7 3 7 3 6 3 6 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 15 13 15 13 15 12 16 12 16 12 16 11 16 11 16 17 33 17 33 18 34 18 34 18 36 18 36 17 37 17 37 16 37 16 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 1 23 1 23 1 22 1 -178.4502 -17.4544 -49.4619 111.534 69.5432 -129.4609 -9.0616 167.975 -143.3822 33.6544 96.7264 -86.237 -72.4812 163.8908 48.74 92.1503 -31.4776 -146.6284 69.6979 -52.8627 -170.0076 -96.1091 141.3303 24.1854 -175.1999 3.4498 -10.6474 168.0023 -17.9879 163.3146 -175.6608 5.6417 78.4669 -45.4089 -160.4452 -158.0748 78.0494 -36.9869 -42.0323 -165.908 79.0556 -75.4641 162.861 48.8991 46.0285 -75.6464 170.3917 165.7348 44.0598 -69.9021 -57.2575 122.6529 64.9744 -115.1153 -178.1189 1.7914 58.6229 -122.263 179.6723 -1.2135 -63.9686 115.1455 -1.063 179.8226 179.0269 -0.0875 -179.9353 0.1657 -0.0219 -179.9208 -179.0541 0.7645 0.0955 179.9142 0.1262 -179.9497 -179.9753 -0.0512 0.008 179.9779 -179.8096 0.1603 -0.118 179.9122 179.9582 -0.0116 177.363 -1.4417 0.5001 -178.3046 -177.1227 4.2179 -0.3379 -178.9973 -0.1997 -179.8651 178.5929 -1.0725 -0.1179 -179.7369 178.5284 -1.0906 179.9837 -0.2396 -0.3508 179.4258 -179.8195 0.4042 -0.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 347.7114999999998 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5.723564 6.406565 2.534729 3.617485 1.556700 3.201839 0.000000 8.674260 6.092738 3.643319 7.086049 6.678789 2.530078 4.490079 3.164794 1.554688 3.069253 0.000000 10.024769 6.725921 5.257700 7.177786 7.610909 3.267650 4.904363 2.587669 3.241147 1.526083 2.593546 0.000000 9.752729 6.985656 4.927817 7.722238 7.715491 3.259968 5.227140 3.192857 2.610599 2.590263 1.525811 1.430183 0.000000 7.353682 2.837037 1.272419 4.000559 3.361434 1.392850 1.409369 2.538698 2.452091 3.434974 3.371868 4.384846 4.358296 0.000000 11.198466 7.945989 6.663526 8.220039 8.880434 4.601088 6.130850 3.681595 4.571398 2.532625 3.875436 1.417665 2.453752 5.741287 0.000000 10.721936 8.375823 6.153172 9.137270 9.058100 4.591822 6.634517 4.516991 3.699428 3.871122 2.533199 2.449959 1.418057 5.703868 2.797737 0.000000 12.046644 9.191554 7.613564 9.562722 10.066970 5.629146 7.369917 4.885586 5.274451 3.849706 4.378674 2.471976 2.854023 6.821037 1.412534 2.438444 0.000000 11.826074 9.381602 7.393100 9.973380 10.145860 5.624531 7.586216 5.226408 4.916620 4.374862 3.850827 2.849780 2.473682 6.804540 2.437520 1.412507 1.411334 0.000000 4.563097 1.883761 3.272029 2.849991 2.870201 4.881118 2.958574 5.687627 5.783317 6.089732 6.235998 7.213314 7.271836 3.541359 8.479137 8.579701 9.622065 9.666648 0.000000 4.098681 2.806487 4.476303 3.041096 4.039635 5.783328 3.768497 6.369428 6.738708 6.491052 6.969842 7.647260 7.843296 4.558881 8.800092 9.134785 9.966672 10.117318 1.404286 0.000000 4.102570 2.844568 3.024160 4.131816 3.231086 5.109373 3.695724 6.192863 5.696821 6.664890 6.139513 7.588082 7.379018 3.771966 8.933994 8.588001 9.952034 9.796886 1.403689 2.483627 0.000000 2.784015 4.127720 5.287853 4.440724 5.197943 6.767110 4.992353 7.443792 7.531923 7.414295 7.563527 8.418258 8.483395 5.570297 9.559885 9.675436 10.629067 10.681698 2.411828 1.412788 2.856675 0.000000 2.786499 4.151201 4.135650 5.243376 4.597258 6.203587 4.937062 7.294459 6.620579 7.567503 6.810383 8.366308 8.059413 4.949097 9.684604 9.164924 10.617434 10.381980 2.407536 2.850100 1.412696 2.474607 0.000000 1.818028 4.627462 5.119591 5.339677 5.394293 6.923029 5.446718 7.828791 7.454852 7.882475 7.469361 8.730556 8.563017 5.705076 9.956204 9.671021 10.919476 10.789414 2.745071 2.429056 2.433200 1.410260 1.410860 0.000000 9.485597 4.181155 3.965263 4.419203 4.881434 2.120409 2.514115 1.104735 3.432235 2.196528 4.201052 3.500256 4.263947 2.706431 4.431699 5.590171 5.728595 6.218022 5.449303 6.077274 6.147178 7.279312 7.337787 7.809076 0.000000 10.432503 5.579539 4.410954 6.084880 6.045667 2.098475 3.824767 1.106333 2.676139 2.186864 3.435994 2.711005 3.250340 3.351111 3.585438 4.375150 4.642782 4.971545 6.681800 7.433971 7.106535 8.515855 8.233362 8.848203 1.766200 0.000000 9.952058 6.049757 3.689434 7.079023 6.212500 2.109577 4.463528 2.714156 1.106231 3.543720 2.198924 3.379930 2.786977 3.278265 4.521572 3.645434 5.102577 4.734572 6.744997 7.730965 6.681291 8.585817 7.658801 8.528741 3.637321 2.403972 0.000000 8.416449 5.165856 2.295252 6.469728 5.253839 2.085293 3.891906 3.410862 1.101607 4.189109 2.183643 4.291489 3.524028 2.487895 5.637121 4.478387 6.279384 5.788651 5.507878 6.596033 5.178567 7.308680 6.065851 7.051769 4.175233 3.628825 1.795689 0.000000 8.302175 4.895985 4.138694 5.201791 6.053991 2.667725 3.205557 2.172183 3.411272 1.109505 3.105246 2.184444 2.949698 3.156088 3.238987 4.264670 4.481735 4.895464 5.293363 5.570990 5.899115 6.410315 6.697465 6.903339 2.631638 3.076591 4.046619 4.227552 0.000000 9.966820 5.840261 5.415959 5.841313 6.896667 3.436604 4.125484 2.173552 4.239320 1.106212 4.151787 2.152105 3.476322 4.245671 2.567301 4.601193 3.979504 4.815272 6.637716 6.897491 7.380814 7.879316 8.305230 8.505478 2.376268 2.630393 4.461101 5.233844 1.776764 0.000000 8.906590 6.871343 4.147498 7.987485 7.325053 3.433571 5.390635 4.200917 2.161704 4.151312 1.106025 3.478298 2.151815 4.160840 4.604764 2.567947 4.818346 3.980227 6.864471 7.649284 6.560579 8.114743 7.103363 7.844175 5.240917 4.345723 2.608389 2.385736 4.176325 5.216866 0.000000 7.649553 5.564343 3.291021 6.538723 6.323107 2.673056 4.083029 3.395665 2.162636 3.104573 1.109186 2.943849 2.181316 3.106200 4.255990 3.237121 4.887185 4.475550 5.452678 6.072768 5.376021 6.570164 5.935999 6.486798 4.292488 3.970872 3.084668 2.552374 2.740050 4.176688 1.772226 0.000000 11.566021 8.041409 7.158502 8.099511 9.049354 5.047762 6.272339 3.891599 5.291708 2.706904 4.760962 2.172083 3.444899 6.116105 1.097153 3.894890 2.172245 3.429548 8.688960 8.908496 9.298863 9.736126 10.094894 10.275872 4.400433 3.829771 5.246695 6.375762 3.427318 2.268875 5.586360 5.037955 0.000000 10.729461 8.785528 6.291026 9.695940 9.358695 5.033197 7.128638 5.231666 3.890930 4.756238 2.705446 3.441178 2.170817 6.053655 3.894747 1.097012 3.430214 2.172338 8.863262 9.490332 8.697731 9.937252 9.188240 9.777403 6.331305 5.088407 3.842983 4.443234 5.047478 5.582387 2.267341 3.428865 4.991899 0.000000 7.928263 2.398548 3.277488 2.581119 3.464870 2.678945 1.025025 2.593907 4.138188 3.278864 4.855489 4.720084 5.312851 2.178857 5.796322 6.727531 7.120045 7.521281 3.696211 4.261166 4.614161 5.548536 5.822492 6.186558 1.921189 3.540188 4.731825 4.523714 3.001837 3.530535 5.854789 4.531415 5.770633 7.356125 0.000000 12.983433 10.119053 8.670384 10.384477 11.027806 6.637110 8.301351 5.777829 6.339990 4.711916 5.474117 3.459748 3.949455 7.833318 2.179355 3.436520 1.095473 2.182050 10.585395 10.865530 10.973170 11.529785 11.633030 11.878537 6.532706 5.481735 6.113025 7.356577 5.359117 4.639779 5.890812 5.961777 2.500639 4.341451 7.971312 0.000000 12.616213 10.426527 8.322744 11.053754 11.156659 6.630414 8.642968 6.288613 5.803495 5.470385 4.712143 3.945267 3.460892 7.807979 3.435628 2.179035 2.181633 1.095533 10.658167 11.112025 10.721138 11.616832 11.247195 11.664608 7.289109 5.975068 5.558844 6.598312 5.971459 5.887979 4.639315 5.353285 4.340809 2.500397 8.605112 2.522653 0.000000 4.977722 2.898297 5.032531 2.524151 4.296951 5.973708 3.802595 6.316751 7.086168 6.374612 7.331454 7.643736 8.035616 4.850195 8.693516 9.362586 9.932592 10.234653 2.176301 1.094523 3.463796 2.194020 3.944008 3.435210 5.880605 7.388731 8.021215 7.089054 5.485611 6.608608 8.120721 6.471947 8.666794 9.831754 4.034024 10.767067 11.261772 0.000000 4.979786 2.966372 2.468883 4.485813 2.876963 4.747851 3.657873 5.973633 5.211321 6.648917 5.849030 7.502883 7.184689 3.442970 8.892960 8.366411 9.868109 9.632602 2.175768 3.463241 1.092496 3.948664 2.193584 3.437316 5.984915 6.774068 6.119864 4.551210 6.023186 7.437726 6.191879 5.241379 9.323350 8.409005 4.649312 10.918210 10.535989 4.348786 0.000000 2.912849 4.988838 6.289191 5.020225 6.145971 7.603062 5.805017 8.153149 8.394898 7.971950 8.313769 8.971798 9.119610 6.473006 10.020351 10.281618 11.085902 11.206056 3.413516 2.182863 3.949651 1.093116 3.460048 2.180498 7.959790 9.246927 9.451217 8.246867 6.928945 8.341287 8.887786 7.283461 10.129099 10.585407 6.238906 11.931165 12.130571 2.543178 5.041740 0.000000 2.915628 5.023932 4.518844 6.236663 5.238958 6.700117 5.719359 7.908181 6.907157 8.216344 7.069383 8.879808 8.409082 5.510640 10.222713 9.415432 11.059456 10.691641 3.408651 3.943073 2.180286 3.459520 1.093101 2.180359 8.050851 8.781326 7.921619 6.221089 7.386189 9.034566 7.197771 6.245455 10.723565 9.311448 6.661981 12.099404 11.493711 5.037065 2.540290 4.354326 0.000000 0.3130660 0.0921930 0.0807488 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 14031 LenP2D= 42812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1848.90652069958 -1848.71552039875 0.191000300832 -1849.34402523472 -0.628504835976 -1849.37686491736 -0.032839682643 -1849.59705998463 -0.220195067265 -1849.62745966471 -0.030399680082 -1849.63226768869 -0.004808023979 -1849.63285970222 -0.000592013526 -1849.63293675865 -0.000077056433 -1849.63294126573 -0.000004507079 -1849.63301304551 -0.000071779785 -1849.63301964470 -0.000006599186 -1849.63301716631 0.000002478389 -1849.63302023602 -0.000003069707 -1849.63302031366 -0.000000077640 -1849.63302031466 -0.000000001007 -1849.63302031481 -0.000000000146 -1849.63302031490 -0.000000000093 -1849.63302031479 0.000000000115 -1849.63302031 19 1.844607991422e+03 -9.024456672540e+03 2.992876109777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92336973e+00 -1.15112704e+00 -1.80234866e-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 40 41 17 16 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 1 1 1 0.012598209 -0.038731395 0.015979936 -0.078563379 -0.084298759 0.028324655 0.023278141 -0.015549911 0.053788923 0.034031761 0.000245652 -0.176754285 0.065467112 0.146320834 0.114430764 0.004292491 -0.007791685 -0.008651403 -0.060995299 -0.000596412 -0.000915161 0.005803902 0.014159732 0.001883855 0.010951171 0.013937870 0.010549562 0.004042740 -0.004920291 -0.008588832 0.005575640 -0.007965987 0.005932546 0.001267247 -0.000795644 -0.008495307 0.000965689 -0.004196238 0.007550137 -0.025663283 0.021221705 -0.035596898 -0.000810606 0.000767030 -0.004233113 -0.001005022 -0.000981541 0.004129027 -0.009786089 -0.001915339 -0.005918393 -0.009878663 -0.003973483 0.004416729 0.016130448 -0.055990721 0.025249758 -0.002270767 0.004124322 -0.018631750 -0.001015775 0.013414894 0.016389977 0.000891200 -0.001217638 -0.002891440 -0.001340689 0.006259069 0.003782446 -0.005767042 0.016131246 -0.009713468 -0.001828566 -0.000997396 0.003211561 0.005524638 -0.003940839 -0.002256254 0.002941146 -0.003121262 -0.001388194 -0.003300450 -0.001010920 -0.009655435 0.002426356 0.003933986 0.001056902 -0.002889978 0.000586150 0.002533211 -0.002492511 0.002274207 -0.002788867 0.001797296 0.004471721 0.000813582 0.001154329 0.001128315 -0.004917100 0.001107151 -0.000905699 0.004675598 0.011935476 -0.001650364 0.000470843 -0.004190443 -0.000934702 -0.002670884 -0.004204106 -0.001895043 0.001903005 -0.000245013 0.001113509 0.002003138 0.003028043 -0.004688903 -0.005311232 0.000718543 -0.001613662 -0.001180610 0.000318952 -0.000406407 0.001482468 0.176754285 0.029129968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1849.71465159672 -1849.71467816423 -0.000026567504 -1849.71467058405 0.000007580180 -1849.71467966950 -0.000009085449 -1849.71482560867 -0.000145939177 -1849.71483001524 -0.000004406572 -1849.71482758474 0.000002430503 -1849.71483024113 -0.000002656390 -1849.71483034839 -0.000000107260 -1849.71483035132 -0.000000002929 -1849.71483035202 -0.000000000704 -1849.71483035210 -0.000000000076 -1849.71483035204 0.000000000061 -1849.71483035 13 1.842561709352e+03 -8.856331358139e+03 2.910392844010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V -100.720928 -88.323739 -18.779853 -18.775714 -18.741633 -14.052912 -14.045559 -10.042990 -9.993665 -9.974585 -9.960507 -9.951439 -9.947355 -9.947330 -9.945274 -9.942196 -9.925721 -9.924347 -9.922278 -9.914101 -9.913813 -9.913635 -9.913616 -9.912420 -9.199925 -7.913668 -7.025781 -7.012006 -7.011446 -5.933262 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97468 1.01030 1.09035 0.92823 1.79902 1.78739 1.80100 0.22797 0.22850 0.22730 0.87186 0.72795 0.90267 0.90514 0.66574 0.91597 0.74104 1.22736 0.97800 1.00485 1.14685 0.57654 1.79450 1.79805 1.79753 0.21067 0.20860 0.20759 0.65549 0.71681 0.72136 0.48234 0.44437 0.28224 1.13249 0.85922 0.96657 0.87137 1.21973 1.08546 1.08432 0.39569 0.40747 0.29622 1.13286 0.85889 0.97950 1.01283 1.21481 1.24269 0.80814 0.50309 0.50656 0.28719 1.13289 0.85885 0.98463 1.01773 1.16610 1.00548 1.08411 0.44981 0.36330 0.41412 1.15918 0.83111 0.82031 0.68576 0.93699 1.18743 0.95861 0.03656 0.41736 0.07596 1.15937 0.83091 0.82083 0.83931 0.86911 1.19735 0.97448 0.25258 0.53565 0.20239 1.17433 0.81422 0.73262 0.65144 0.90961 0.90453 0.81820 0.18695 0.13218 0.10093 1.17432 0.81421 0.73315 0.64576 0.90941 0.89120 0.83323 0.15944 0.12365 0.12384 1.17426 0.81412 0.72169 0.68615 0.90025 0.86982 0.90776 0.16398 0.12265 0.19616 1.17425 0.81413 0.72182 0.68563 0.90007 0.87028 0.90904 0.16257 0.11704 0.20153 1.17439 0.81388 0.75329 0.42157 0.88992 0.78657 0.90481 -0.08178 0.18196 -0.20548 1.17440 0.81388 0.75383 0.42199 0.89681 0.78204 0.90020 -0.08338 0.16778 -0.19612 1.17447 0.81449 0.79333 0.11884 0.85788 0.78974 0.84954 0.03193 0.14690 0.02943 1.17440 0.81403 0.75311 0.55212 0.90411 0.77928 0.92835 0.07559 0.24408 0.21117 1.17440 0.81402 0.75332 0.55362 0.90368 0.77721 0.93069 0.07246 0.24187 0.21550 1.17441 0.81415 0.75509 0.52811 0.91713 0.77201 0.91685 0.11418 0.21898 0.02820 1.17441 0.81415 0.75528 0.52799 0.91951 0.77322 0.91271 0.12428 0.23383 0.00183 1.17445 0.81392 0.75317 0.56143 0.84392 0.79557 0.93198 0.21566 -0.00050 -0.03519 1.17439 0.81406 0.75724 0.54336 0.77379 0.87154 0.96659 0.17389 -0.02833 0.19600 1.17441 0.81403 0.76332 0.52993 0.76968 0.91379 0.92123 0.15217 0.09394 0.02774 1.17438 0.81411 0.75482 0.52090 0.80128 0.90487 0.90929 0.20215 0.12316 -0.01870 1.17438 0.81409 0.75518 0.52788 0.79281 0.87354 0.94927 0.17696 -0.01127 0.15374 1.17453 0.81399 0.75626 0.63462 0.80336 0.78839 0.93350 0.19814 0.01101 -0.01650 0.51818 0.27883 0.51215 0.24569 0.51354 0.26053 0.50753 0.22266 0.50846 0.25749 0.51341 0.26642 0.51320 0.26455 0.50826 0.25922 0.51703 0.25042 0.51681 0.24908 0.48242 0.16700 0.51577 0.25337 0.51577 0.25339 0.50461 0.19731 0.50174 0.18388 0.50953 0.22154 0.50929 0.22124 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 40 41 Cl S 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 H H H -0.031927 1.005807 -0.318551 -0.546567 -0.477011 -0.109275 -0.681987 -0.424988 -0.408209 -0.556828 -0.556365 0.360872 0.368573 0.393443 -0.436224 -0.436773 -0.239117 -0.237222 -0.054404 -0.242545 -0.160245 -0.186253 -0.206570 -0.097297 0.202991 0.242159 0.225933 0.269817 0.234041 0.220169 0.222246 0.232519 0.232551 0.234110 0.350573 0.230863 0.230832 0.298078 0.314386 0.268927 0.269466 0.00000 -2.03208935e+00 -1.05877969e+00 -2.91442969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1651 -2.6911 -0.7408 5.8710 -154.0976 -168.3192 -148.5692 -15.1788 3.3319 1.1475 2.8977 -11.3238 8.4261 -15.1788 3.3319 1.1475 -295.6722 44.8738 23.1929 -106.1282 -41.3119 8.5052 -91.1132 -0.7372 -10.9078 34.4218 -12837.7091 -3058.5023 -1516.9270 776.6639 -273.4265 545.8884 380.0385 -182.1098 370.4309 -2904.0967 -2298.9012 -750.9584 218.5640 -156.9372 142.6219 0 -1849.7148304 9.513E-9 1.421E-5 2.1543701,-8.4190052,6.264635,-11.2850657,2.4772181,0.8531579 C01 [X(C17H17Cl1N2O3S1)] -2.0320893 -1.0587797 -0.291443 @ -0.000001997 0.000003169 0.000001355 -0.000078457 0.000045764 0.000009047 0.000003324 -0.000000777 -0.000001807 0.000005197 0.000002164 -0.000000964 -0.000009021 -0.000028187 -0.000017134 0.000024661 -0.000008757 -0.000016596 0.000087826 0.000037129 -0.000008091 -0.000007063 -0.000005858 0.000001227 -0.000007691 -0.000005054 -0.000001736 0.000005526 0.000011565 0.000004069 0.000003074 0.000010789 0.000003687 0.000001895 -0.000001825 0.000002743 -0.000000294 -0.000001434 -0.000009276 -0.000029550 -0.000005976 0.000021673 -0.000004205 -0.000003503 -0.000004647 -0.000006350 -0.000004529 -0.000006363 0.000004803 0.000001177 -0.000010741 0.000003315 -0.000002356 -0.000000239 0.000012004 -0.000030692 0.000025198 0.000005662 -0.000003188 0.000002752 0.000004061 -0.000005650 0.000004212 -0.000004387 0.000012175 0.000003084 -0.000005889 0.000008099 -0.000003954 0.000005453 -0.000013107 0.000007403 0.000001597 -0.000000835 0.000000207 -0.000000126 0.000003755 0.000002075 -0.000004060 0.000000251 0.000001951 -0.000005917 -0.000002511 0.000000275 0.000000612 -0.000003029 -0.000001286 0.000002483 0.000003824 -0.000000780 -0.000002679 -0.000001818 -0.000001814 -0.000002617 -0.000003702 -0.000004037 0.000002895 0.000002794 -0.000004199 -0.000001091 -0.000000881 -0.000003990 -0.000004027 -0.000007135 0.000006196 0.000001334 0.000000066 -0.000005613 -0.000000763 -0.000001351 -0.000007489 0.000002006 0.000002394 0.000002964 -0.000001019 -0.000001504 0.000004164 0.000001910 0.000000354 0.000001236 -0.000002433 -0.000001809 0.000005238 347.7114999999998 AuxInfo=1/0/N:17,18,15,16,22,23,20,21,10,11,8,9,12,13,24,19,14,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:41ClSO1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s6;s8;s9;s10;s11s12;s3s6s7;s12;s13;s15;s16s17;s2;s19;s19;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s7;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210888 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.7114999999998 0 1 AuxInfo=1/0/N:17,18,15,16,22,23,20,21,10,11,8,9,12,13,24,19,14,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:41ClSO1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s6;s8;s9;s10;s11s12;s3s6s7;s12;s13;s15;s16s17;s2;s19;s19;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s7;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15291.inp" -scrdir="/scratch/" chk=000210888-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210888 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 35 32 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 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 3 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 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 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| 0.000322 0.000061 0.058787 0.020818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.601586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2253.6619886414 290 668 290 95 95 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 41 41 41 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 0 0 347.7114999999998 AuxInfo=1/0/N:17,18,15,16,22,23,20,21,10,11,8,9,12,13,24,19,14,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:41ClSO1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s6;s8;s9;s10;s11s12;s3s6s7;s12;s13;s15;s16s17;s2;s19;s19;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s7;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445268 0.000000 6.690203 3.051634 0.000000 7.093384 1.628333 4.521477 0.000000 7.156464 1.614284 3.247825 2.823112 0.000000 8.494830 4.090006 2.345937 5.018359 4.568542 0.000000 7.197368 1.847347 2.322440 2.660978 2.861968 2.386878 0.000000 9.419402 4.683221 3.708147 5.173040 5.355245 1.474367 2.866686 0.000000 8.859657 5.286937 2.786357 6.382813 5.594877 1.480417 3.724292 2.513570 0.000000 9.326563 5.424101 4.518919 5.723563 6.406565 2.534729 3.617485 1.556700 3.201840 0.000000 8.674260 6.092738 3.643319 7.086049 6.678789 2.530078 4.490078 3.164794 1.554689 3.069252 0.000000 10.024769 6.725921 5.257700 7.177785 7.610908 3.267650 4.904363 2.587668 3.241147 1.526082 2.593546 0.000000 9.752729 6.985656 4.927817 7.722238 7.715491 3.259968 5.227140 3.192857 2.610599 2.590263 1.525811 1.430184 0.000000 7.353682 2.837037 1.272420 4.000559 3.361433 1.392850 1.409369 2.538697 2.452092 3.434973 3.371868 4.384846 4.358296 0.000000 11.198466 7.945990 6.663527 8.220039 8.880434 4.601089 6.130850 3.681596 4.571399 2.532625 3.875436 1.417665 2.453753 5.741287 0.000000 10.721937 8.375823 6.153173 9.137270 9.058100 4.591822 6.634516 4.516991 3.699427 3.871122 2.533199 2.449960 1.418057 5.703868 2.797737 0.000000 12.046644 9.191554 7.613564 9.562721 10.066969 5.629146 7.369915 4.885586 5.274450 3.849705 4.378673 2.471975 2.854023 6.821036 1.412533 2.438443 0.000000 11.826074 9.381602 7.393100 9.973380 10.145859 5.624531 7.586215 5.226407 4.916620 4.374862 3.850827 2.849780 2.473682 6.804540 2.437519 1.412507 1.411334 0.000000 4.563097 1.883762 3.272029 2.849992 2.870201 4.881118 2.958575 5.687627 5.783318 6.089731 6.235998 7.213314 7.271835 3.541359 8.479137 8.579701 9.622064 9.666647 0.000000 4.098681 2.806486 4.476302 3.041096 4.039634 5.783327 3.768497 6.369427 6.738708 6.491052 6.969842 7.647259 7.843296 4.558881 8.800092 9.134785 9.966671 10.117318 1.404286 0.000000 4.102570 2.844568 3.024160 4.131817 3.231086 5.109373 3.695724 6.192863 5.696821 6.664891 6.139514 7.588082 7.379019 3.771967 8.933995 8.588001 9.952034 9.796886 1.403689 2.483627 0.000000 2.784015 4.127720 5.287853 4.440724 5.197943 6.767110 4.992353 7.443792 7.531923 7.414295 7.563527 8.418258 8.483395 5.570297 9.559885 9.675436 10.629067 10.681698 2.411828 1.412788 2.856676 0.000000 2.786499 4.151201 4.135649 5.243377 4.597258 6.203587 4.937062 7.294458 6.620579 7.567503 6.810383 8.366307 8.059413 4.949096 9.684604 9.164924 10.617434 10.381980 2.407536 2.850101 1.412695 2.474607 0.000000 1.818027 4.627462 5.119591 5.339678 5.394294 6.923029 5.446718 7.828792 7.454852 7.882475 7.469361 8.730556 8.563017 5.705076 9.956204 9.671021 10.919476 10.789414 2.745071 2.429057 2.433201 1.410261 1.410861 0.000000 9.485596 4.181155 3.965263 4.419203 4.881434 2.120409 2.514114 1.104735 3.432236 2.196528 4.201052 3.500255 4.263947 2.706431 4.431699 5.590171 5.728594 6.218022 5.449303 6.077273 6.147179 7.279312 7.337787 7.809077 0.000000 10.432502 5.579539 4.410954 6.084880 6.045667 2.098475 3.824766 1.106333 2.676138 2.186865 3.435994 2.711005 3.250340 3.351111 3.585439 4.375150 4.642782 4.971545 6.681800 7.433971 7.106535 8.515855 8.233362 8.848204 1.766200 0.000000 9.952058 6.049757 3.689435 7.079023 6.212500 2.109577 4.463528 2.714156 1.106231 3.543720 2.198925 3.379930 2.786977 3.278265 4.521573 3.645435 5.102577 4.734573 6.744998 7.730965 6.681291 8.585818 7.658801 8.528741 3.637321 2.403972 0.000000 8.416450 5.165856 2.295253 6.469729 5.253839 2.085294 3.891906 3.410863 1.101608 4.189110 2.183644 4.291490 3.524028 2.487896 5.637122 4.478387 6.279384 5.788651 5.507878 6.596034 5.178567 7.308681 6.065851 7.051769 4.175234 3.628825 1.795689 0.000000 8.302175 4.895985 4.138694 5.201791 6.053990 2.667725 3.205557 2.172183 3.411272 1.109504 3.105245 2.184443 2.949697 3.156088 3.238988 4.264670 4.481734 4.895464 5.293363 5.570990 5.899116 6.410315 6.697465 6.903339 2.631637 3.076591 4.046619 4.227553 0.000000 9.966820 5.840261 5.415960 5.841313 6.896667 3.436605 4.125484 2.173552 4.239320 1.106212 4.151787 2.152104 3.476322 4.245671 2.567301 4.601193 3.979503 4.815271 6.637716 6.897492 7.380815 7.879316 8.305230 8.505478 2.376268 2.630393 4.461101 5.233845 1.776764 0.000000 8.906590 6.871343 4.147499 7.987485 7.325053 3.433572 5.390635 4.200918 2.161704 4.151312 1.106025 3.478299 2.151815 4.160840 4.604765 2.567947 4.818346 3.980227 6.864471 7.649284 6.560579 8.114743 7.103363 7.844175 5.240917 4.345724 2.608389 2.385736 4.176325 5.216866 0.000000 7.649552 5.564343 3.291022 6.538723 6.323106 2.673056 4.083029 3.395666 2.162636 3.104573 1.109187 2.943850 2.181316 3.106200 4.255991 3.237122 4.887185 4.475551 5.452678 6.072768 5.376021 6.570164 5.935998 6.486798 4.292488 3.970872 3.084669 2.552375 2.740051 4.176689 1.772226 0.000000 11.566021 8.041409 7.158502 8.099510 9.049354 5.047761 6.272338 3.891599 5.291707 2.706904 4.760961 2.172083 3.444899 6.116104 1.097153 3.894890 2.172245 3.429548 8.688960 8.908496 9.298864 9.736126 10.094893 10.275872 4.400433 3.829772 5.246695 6.375763 3.427317 2.268875 5.586360 5.037956 0.000000 10.729461 8.785529 6.291027 9.695940 9.358695 5.033197 7.128638 5.231666 3.890929 4.756238 2.705446 3.441179 2.170817 6.053655 3.894747 1.097011 3.430214 2.172338 8.863261 9.490332 8.697731 9.937252 9.188239 9.777403 6.331305 5.088407 3.842983 4.443235 5.047478 5.582387 2.267341 3.428866 4.991899 0.000000 7.928263 2.398548 3.277487 2.581119 3.464870 2.678944 1.025025 2.593907 4.138187 3.278863 4.855488 4.720084 5.312851 2.178856 5.796322 6.727531 7.120044 7.521280 3.696211 4.261166 4.614161 5.548536 5.822492 6.186559 1.921188 3.540187 4.731825 4.523714 3.001837 3.530535 5.854788 4.531415 5.770632 7.356125 0.000000 12.983433 10.119053 8.670383 10.384476 11.027805 6.637110 8.301350 5.777829 6.339989 4.711916 5.474116 3.459748 3.949454 7.833318 2.179354 3.436519 1.095472 2.182049 10.585394 10.865529 10.973170 11.529785 11.633029 11.878536 6.532706 5.481735 6.113025 7.356577 5.359116 4.639779 5.890811 5.961777 2.500639 4.341450 7.971311 0.000000 12.616213 10.426527 8.322745 11.053754 11.156658 6.630415 8.642967 6.288613 5.803495 5.470385 4.712143 3.945268 3.460892 7.807979 3.435628 2.179035 2.181634 1.095534 10.658167 11.112025 10.721138 11.616832 11.247195 11.664608 7.289109 5.975069 5.558844 6.598313 5.971459 5.887979 4.639315 5.353286 4.340809 2.500397 8.605112 2.522652 0.000000 4.977722 2.898297 5.032530 2.524151 4.296951 5.973708 3.802595 6.316751 7.086168 6.374611 7.331454 7.643735 8.035616 4.850195 8.693516 9.362585 9.932591 10.234653 2.176300 1.094522 3.463797 2.194020 3.944008 3.435211 5.880604 7.388730 8.021215 7.089054 5.485611 6.608608 8.120721 6.471946 8.666793 9.831754 4.034024 10.767066 11.261772 0.000000 4.979786 2.966373 2.468883 4.485814 2.876963 4.747851 3.657873 5.973633 5.211322 6.648917 5.849031 7.502883 7.184689 3.442970 8.892961 8.366411 9.868108 9.632602 2.175768 3.463241 1.092496 3.948664 2.193583 3.437316 5.984915 6.774068 6.119864 4.551210 6.023186 7.437726 6.191879 5.241379 9.323350 8.409005 4.649312 10.918210 10.535989 4.348786 0.000000 2.912849 4.988837 6.289191 5.020225 6.145971 7.603062 5.805017 8.153149 8.394898 7.971949 8.313769 8.971797 9.119609 6.473006 10.020351 10.281618 11.085901 11.206055 3.413516 2.182864 3.949652 1.093116 3.460049 2.180498 7.959790 9.246926 9.451217 8.246867 6.928945 8.341287 8.887785 7.283461 10.129099 10.585407 6.238906 11.931164 12.130570 2.543178 5.041740 0.000000 2.915628 5.023933 4.518844 6.236663 5.238958 6.700117 5.719360 7.908181 6.907157 8.216344 7.069383 8.879808 8.409082 5.510640 10.222713 9.415432 11.059455 10.691641 3.408651 3.943074 2.180286 3.459520 1.093101 2.180358 8.050851 8.781327 7.921619 6.221090 7.386189 9.034566 7.197771 6.245454 10.723565 9.311449 6.661982 12.099403 11.493711 5.037065 2.540291 4.354326 0.000000 C17H17ClN2O3S 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 0 0 347.7114999999998 AuxInfo=1/0/N:17,18,15,16,22,23,20,21,10,11,8,9,12,13,24,19,14,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:41ClSO1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s6;s6;s8;s9;s10;s11s12;s3s6s7;s12;s13;s15;s16s17;s2;s19;s19;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s7;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130660 0.0921930 0.0807488 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= 17391 NPrTT= 87289 LenC2= 14031 LenP2D= 42812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.27D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1848.94727410557 -1848.23756182776 0.709712277810 -1849.11403180459 -0.876469976832 -1849.15153111351 -0.037499308917 -1849.41931369475 -0.267782581238 -1849.64844325444 -0.229129559688 -1849.70569941906 -0.057256164622 -1849.71253536417 -0.006835945109 -1849.71416579346 -0.001630429291 -1849.71465301335 -0.000487219892 -1849.71467824534 -0.000025231991 -1849.71468686652 -0.000008621175 -1849.71486945778 -0.000182591260 -1849.71487393454 -0.000004476762 -1849.71486662985 0.000007304690 -1849.71487467868 -0.000008048832 -1849.71487506903 -0.000000390352 -1849.71487507816 -0.000000009125 -1849.71487507930 -0.000000001139 -1849.71487507926 0.000000000038 -1849.71487507930 -0.000000000038 -1849.71487507929 0.000000000006 -1849.71487508 22 1.842561290505e+03 -8.856330857877e+03 2.910392703652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.58D+02 6.77D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.56D+02 2.93D+00. 123 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 9.20D-01 1.50D-01. 123 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.11D-03 3.75D-03. 100 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.51D-07 4.17D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.58D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.22D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.318 -11.950 223.204 -5.219 21.053 207.248 455.067 -27.660 420.792 -25.455 62.829 492.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6295.500S 2017-11-20T13:18:59.000+01:00 -100.72094 -88.32375 -18.77984 -18.77572 -18.74163 -14.05292 -14.04554 -10.04298 -9.99367 -9.97460 -9.96050 -9.95144 -9.94737 -9.94734 -9.94528 -9.94220 -9.92571 -9.92435 -9.92227 -9.91410 -9.91381 -9.91363 -9.91362 -9.91242 -9.19993 -7.91367 -7.02579 -7.01202 -7.01146 -5.93327 -5.93246 -5.93076 -0.99725 -0.96879 -0.89611 -0.87695 -0.83807 -0.83643 -0.79170 -0.79075 -0.73130 -0.72339 -0.71948 -0.71429 -0.68081 -0.66494 -0.64059 -0.61023 -0.59898 -0.59285 -0.56116 -0.55306 -0.54722 -0.52102 -0.51330 -0.49996 -0.46881 -0.46493 -0.45574 -0.44644 -0.43995 -0.43262 -0.42706 -0.42000 -0.41712 -0.41097 -0.40815 -0.40227 -0.38511 -0.37958 -0.37634 -0.37190 -0.36565 -0.36246 -0.35617 -0.34849 -0.34317 -0.33868 -0.33170 -0.32091 -0.31606 -0.30589 -0.29934 -0.28576 -0.27614 -0.26650 -0.26260 -0.25679 -0.25421 -0.24709 -0.24174 -0.23275 -0.23206 -0.22707 -0.21005 -0.10416 -0.08878 -0.07360 -0.04813 -0.04624 -0.03646 -0.03048 -0.02340 -0.00342 0.01674 0.03643 0.06812 0.07140 0.08080 0.08430 0.08995 0.09464 0.09761 0.10351 0.10867 0.11880 0.12299 0.12771 0.13023 0.13071 0.13656 0.14121 0.14227 0.15778 0.16607 0.16862 0.17710 0.18114 0.18995 0.19115 0.19354 0.20591 0.21356 0.22124 0.22373 0.23321 0.24415 0.24585 0.25123 0.26278 0.27346 0.27977 0.28156 0.28890 0.30473 0.30509 0.31382 0.31570 0.31953 0.32209 0.32737 0.32921 0.33382 0.33600 0.34689 0.35095 0.35291 0.35493 0.36035 0.36157 0.36494 0.37183 0.37574 0.38005 0.38607 0.38665 0.39139 0.39722 0.40404 0.40555 0.41175 0.41600 0.42282 0.42793 0.43646 0.44494 0.45973 0.46357 0.47800 0.48818 0.48972 0.49947 0.50961 0.51729 0.53307 0.53414 0.55340 0.55523 0.57647 0.58305 0.58463 0.59165 0.59749 0.60947 0.61166 0.62557 0.63612 0.64687 0.65743 0.67324 0.67457 0.67789 0.69912 0.70034 0.72105 0.72470 0.73792 0.74617 0.75323 0.75831 0.77985 0.78548 0.79643 0.82271 0.83998 0.85374 0.86149 0.87701 0.89466 0.90195 0.90490 0.92161 0.94113 0.94503 0.95014 0.95622 0.97409 0.98515 0.98954 1.00257 1.01546 1.02151 1.04295 1.04446 1.05976 1.08106 1.09209 1.11019 1.12714 1.14473 1.15127 1.15358 1.16798 1.20694 1.21999 1.24754 1.28330 1.30062 1.31206 1.33056 1.35413 1.41009 1.42759 1.44711 1.47490 1.49212 1.58756 1.73046 5.04642 5.07685 5.12773 5.85740 5.88964 5.89216 7.36909 8.78649 22.23554 22.29856 22.35859 22.47857 22.50406 22.53675 22.55256 22.56750 22.57725 22.59391 22.63996 22.65834 22.67266 22.68506 22.68832 22.74062 22.78508 31.44979 31.50520 41.41886 41.44474 41.56600 191.61086 217.68571 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 40 41 Cl S 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 H H H -0.031930 1.005911 -0.318612 -0.546528 -0.477025 -0.109201 -0.682147 -0.425071 -0.408384 -0.556930 -0.556308 0.361370 0.368230 0.393712 -0.436303 -0.436924 -0.239128 -0.237230 -0.054825 -0.242711 -0.159840 -0.186201 -0.206626 -0.097306 0.203038 0.242164 0.226005 0.269825 0.234011 0.220175 0.222255 0.232544 0.232588 0.234168 0.350602 0.230879 0.230844 0.298147 0.314346 0.268913 0.269502 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 Cl S O O O N N C C C C C C C C C C C C C C C C C -0.031930 1.005911 -0.318612 -0.546528 -0.477025 -0.109201 -0.331545 0.020131 0.087446 -0.102744 -0.101509 0.361370 0.368230 0.393712 -0.203715 -0.202756 -0.008249 -0.006386 -0.054825 0.055437 0.154505 0.082712 0.062877 -0.097306 0.00000 1.88422424e+00 1.15028273e+00 -6.79515742e-01 2.97318454e+02 -1.19497148e+01 2.23203799e+02 -5.21918497e+00 2.10532227e+01 2.07247609e+02 -5.5600 -0.0017 -0.0015 0.0009 1.0447 5.4419 11.3842 21.2031 30.7004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5853 20.4154 30.6902 50.1614 55.0856 74.2860 90.4167 103.0506 126.8338 134.0971 147.9536 176.5905 209.4924 214.0374 242.6528 247.7055 278.6938 286.8880 308.3801 322.7248 365.8477 372.5425 383.7916 401.1405 410.4056 414.5118 423.4971 443.9795 452.9547 489.8298 492.7048 509.5417 545.7983 571.0106 580.2837 596.6890 610.7105 682.8928 695.3156 697.8333 698.9622 709.4523 747.5727 763.5290 793.7703 795.3528 811.6456 817.7673 835.6917 877.7809 888.5026 926.4073 945.0470 946.4015 953.9653 957.8756 960.4230 972.3937 980.1696 990.5616 1023.4239 1030.9317 1046.1365 1051.1600 1065.3462 1067.9473 1103.5112 1108.4672 1162.2580 1169.9396 1176.2736 1178.8602 1185.9094 1197.5731 1214.2210 1229.1840 1269.0890 1285.4926 1298.0222 1309.5654 1328.3326 1333.2114 1345.3891 1367.0371 1379.8748 1380.7723 1384.8697 1411.6964 1436.6935 1449.9401 1451.6171 1455.2244 1459.8032 1485.2890 1492.2578 1565.5731 1578.4514 1588.2348 1595.1295 1611.9807 2972.2866 2976.0229 2998.9318 3006.5305 3039.6936 3043.4907 3055.6022 3095.4519 3115.5946 3120.2200 3140.2092 3159.4380 3162.4881 3173.2081 3181.7323 3193.3693 3515.5582 8.1955 4.4012 7.1022 4.0108 5.8570 9.5591 5.6434 5.6989 8.6185 8.0128 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