Gaussian 09 GINC-KIMIK2023 CBGUSER 000251499 EM64L-G09RevD.01 9-Feb-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 331.2123031999998 0 1 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9823.inp" -scrdir="/scratch/" chk=000251499.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 000251499 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 32 19 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 2 2 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 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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 17 17 18 19 21 22 22 22 23 23 23 15 21 19 12 14 11 18 16 18 20 21 14 16 17 16 20 32 12 13 24 15 25 14 26 27 28 29 30 19 31 22 20 23 33 34 35 36 37 38 1.8121 1.8299 1.3321 1.4708 1.4233 1.4521 1.3897 1.2171 1.2099 1.2059 1.1937 1.5189 1.4329 1.4033 1.4116 1.4437 1.0321 1.5511 1.5319 1.1129 1.5166 1.117 1.5316 1.1134 1.1085 1.1157 1.1091 1.1128 1.357 1.1041 1.4864 1.4664 1.4742 1.1025 1.1023 1.1025 1.1008 1.1147 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 11 14 14 16 16 16 20 4 4 4 12 12 13 3 3 3 11 11 15 11 11 11 14 14 26 3 3 3 9 9 13 1 1 1 12 12 29 5 5 9 9 9 19 4 4 6 2 2 17 7 7 10 1 1 8 18 18 18 33 33 34 21 21 21 36 36 37 1 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 14 18 16 17 17 20 32 32 12 13 24 13 24 24 11 15 25 15 25 25 14 26 27 26 27 27 9 13 28 13 28 28 12 29 30 29 30 30 9 10 10 19 31 31 6 22 22 17 20 20 10 19 19 8 23 23 33 34 35 34 35 35 36 37 38 37 38 38 105.1496 111.3254 118.3406 118.2142 120.4445 121.2921 125.622 116.594 117.7832 110.5796 104.9721 108.9486 106.0466 112.1172 113.9292 106.2988 104.2044 105.1393 116.3562 111.5826 112.1474 105.975 110.1096 112.651 110.5609 113.4577 104.157 106.5458 107.8209 105.947 112.3446 107.9088 115.7098 110.1379 111.0029 106.8744 110.834 111.0126 106.8663 121.2349 122.3281 116.4363 119.8148 116.6865 123.4971 121.5994 108.46 129.7604 120.0978 115.0636 124.838 118.196 129.8185 111.9853 120.1185 109.5534 130.3007 112.5876 110.6306 111.0288 107.6992 107.4747 107.1884 113.8709 110.11 111.6547 106.5405 107.4994 106.795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 15 15 14 14 14 12 12 12 18 18 18 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 20 20 32 32 16 16 32 32 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 11 11 11 26 26 26 27 27 27 9 9 31 31 4 4 4 6 6 6 2 2 17 17 1 1 1 8 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 15 15 15 21 21 12 12 12 14 14 14 11 11 11 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 22 22 22 22 22 22 20 20 20 20 23 23 23 23 23 23 12 29 30 8 23 11 15 25 9 13 28 12 13 24 6 22 3 13 28 3 13 28 5 10 5 10 19 31 19 31 5 9 5 9 7 19 7 19 3 15 25 3 15 25 3 15 25 14 26 27 14 26 27 14 26 27 1 29 30 1 29 30 1 29 30 3 9 28 3 9 28 3 9 28 2 20 2 20 33 34 35 33 34 35 7 10 7 10 36 37 38 36 37 38 -55.5362 67.5954 -176.2224 -6.6657 171.6204 11.7675 135.2127 -106.6656 104.087 -16.7161 -141.1721 100.9221 -145.1212 -22.7277 3.5784 179.1474 -177.1342 -59.2755 69.4615 5.3837 123.2425 -108.0206 1.6693 -178.6448 179.129 -1.1851 178.596 -0.9613 1.1925 -178.3647 -179.8978 0.4201 -0.2365 -179.9187 -179.8039 0.3031 0.5385 -179.3546 111.2332 -4.246 -134.6698 -2.0416 -117.5208 112.0555 -126.964 117.5568 -12.867 -124.4843 -4.8909 110.8956 -7.3852 112.2082 -132.0053 116.4109 -123.9957 -8.2092 -172.2908 64.479 -54.1232 -55.644 -178.8742 62.5237 74.5124 -48.7178 -167.3199 14.6455 -102.4552 133.0104 -104.6517 138.2476 13.7132 138.7636 21.6629 -102.8716 179.8945 -0.3888 -0.5799 179.1368 4.5908 -115.9705 125.146 179.6802 59.1189 -59.7647 -0.4825 179.3949 179.7881 -0.3346 49.8767 -69.6986 171.8479 -132.0671 108.3575 -10.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12556 LenP2D= 39300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.35D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00065 0.00239 0.00419 0.00468 0.00676 0.00705 0.00951 0.01004 0.01249 0.01310 0.01405 0.01862 0.01930 0.02043 0.02222 0.02292 0.02655 0.03279 0.03767 0.03885 0.04057 0.04211 0.04388 0.04691 0.04943 0.05102 0.05260 0.05556 0.05923 0.06611 0.06715 0.06899 0.07160 0.07406 0.07525 0.07607 0.08325 0.08658 0.09307 0.11388 0.12463 0.13783 0.15417 0.15581 0.15937 0.15990 0.16023 0.16123 0.16173 0.16385 0.16538 0.17566 0.18465 0.19642 0.20297 0.21064 0.22543 0.22708 0.23941 0.24457 0.24513 0.24968 0.24992 0.25043 0.25091 0.25134 0.25259 0.25539 0.26152 0.27947 0.28320 0.29225 0.30333 0.30595 0.31852 0.32082 0.32104 0.32218 0.32337 0.32369 0.32458 0.32703 0.32967 0.33105 0.33407 0.33430 0.33478 0.33504 0.33622 0.34011 0.34850 0.35334 0.36113 0.37616 0.38358 0.39631 0.42124 0.42358 0.43631 0.44807 0.47730 0.52283 0.57440 0.87534 0.98157 1.00211 1.04001 RFO step: Lambda=-2.22572228D-08. 1 2 3 0.00156278 0.00000114 0.00000000 0.00000070 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 R38 R39 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 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 3.56561 3.53261 2.63491 2.84076 2.76281 2.81446 2.66714 2.38630 2.35955 2.37762 2.36122 2.83472 2.67311 2.63049 2.65378 2.70668 1.93801 2.91041 2.90807 2.08183 2.88649 2.09353 2.92686 2.07703 2.08861 2.08434 2.08121 2.07611 2.58832 2.06318 2.85368 2.77127 2.86260 2.08349 2.07734 2.08795 2.08136 2.08520 2.09028 1.72303 1.90825 2.02496 2.02179 2.12666 2.13471 2.24893 2.01402 2.02020 1.88170 1.91998 1.90074 1.79871 1.98215 1.97671 1.83050 1.86167 1.88704 2.04988 1.90703 1.91936 1.79798 1.97500 1.91264 1.96282 1.92142 1.89252 1.89276 1.86095 1.91799 1.97743 1.86138 1.95276 1.94101 1.86923 1.85496 1.91574 1.94211 1.93890 2.13858 2.15671 1.98788 2.11307 2.02720 2.14241 2.13878 1.92443 2.21988 2.09266 2.04827 2.14213 2.11805 2.22563 1.93950 2.13227 1.96764 2.18311 1.93053 1.91425 1.91505 1.92375 1.87532 1.90443 1.96112 1.91167 1.89968 1.91890 1.89510 1.87522 -1.42206 0.67105 2.74485 0.04695 -3.07636 0.27202 2.45839 -1.76122 2.26060 0.12561 -1.99407 2.76556 -1.56829 0.60763 0.01291 -3.11570 2.85675 -1.36405 0.79196 -0.27721 1.78518 -2.34199 0.00927 -3.13906 -3.14000 -0.00514 -3.13346 0.04128 0.01627 -3.09218 3.12403 -0.01075 -0.00791 3.14050 -3.13209 0.01381 -0.00018 -3.13747 1.47276 -0.59006 -2.79099 -0.55746 -2.62028 1.46197 -2.70275 1.51761 -0.68332 -1.37846 0.74551 2.85993 0.62431 2.74828 -1.42049 2.77323 -1.38599 0.72843 3.11656 1.05127 -1.10218 -1.12057 3.09732 0.94388 1.07430 -0.99099 3.13875 -0.47125 -2.55200 1.62618 -2.60343 1.59900 -0.50600 1.56732 -0.51343 -2.61843 -3.13635 -0.01245 -0.03014 3.09377 -0.83958 -2.96511 1.22635 2.31575 0.19021 -1.90151 -0.01418 3.12277 -3.13851 -0.00155 -0.26598 -2.40404 1.83360 2.89452 0.75646 -1.28908 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00001 0.00000 0.00000 0.00000 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-0.00049 -0.00036 -0.00041 -0.00044 -0.00031 -0.00036 -0.00018 -0.00019 -0.00021 -0.00015 -0.00015 -0.00018 -0.00015 -0.00016 -0.00019 0.00029 0.00018 0.00028 0.00019 0.00007 0.00017 0.00020 0.00008 0.00019 0.00073 0.00061 0.00057 0.00071 0.00059 0.00054 0.00071 0.00059 0.00055 -0.00004 -0.00002 0.00003 0.00005 0.00029 0.00023 0.00033 0.00029 0.00024 0.00033 0.00005 0.00003 0.00004 0.00001 0.00125 0.00129 0.00130 0.00112 0.00116 0.00118 3.56553 3.53242 2.63492 2.84075 2.76282 2.81443 2.66721 2.38631 2.35953 2.37761 2.36127 2.83478 2.67308 2.63047 2.65377 2.70669 1.93801 2.91030 2.90812 2.08184 2.88646 2.09355 2.92691 2.07701 2.08860 2.08433 2.08120 2.07612 2.58833 2.06318 2.85367 2.77126 2.86261 2.08347 2.07735 2.08796 2.08134 2.08520 2.09029 1.72309 1.90818 2.02494 2.02166 2.12679 2.13471 2.24891 2.01403 2.02021 1.88174 1.91999 1.90074 1.79869 1.98218 1.97667 1.83048 1.86158 1.88713 2.04987 1.90700 1.91942 1.79801 1.97501 1.91260 1.96279 1.92146 1.89252 1.89283 1.86105 1.91781 1.97738 1.86145 1.95276 1.94108 1.86928 1.85495 1.91576 1.94204 1.93884 2.13852 2.15674 1.98790 2.11305 2.02719 2.14244 2.13880 1.92444 2.21986 2.09263 2.04827 2.14215 2.11804 2.22565 1.93949 2.13228 1.96773 2.18302 1.93054 1.91423 1.91505 1.92380 1.87535 1.90436 1.96115 1.91164 1.89967 1.91887 1.89514 1.87522 -1.42179 0.67142 2.74518 0.04688 -3.07654 0.27299 2.45929 -1.76024 2.25958 0.12456 -1.99507 2.76442 -1.56943 0.60645 0.01283 -3.11578 2.85813 -1.36253 0.79348 -0.27585 1.78668 -2.34049 0.00918 -3.13913 -3.14007 -0.00519 -3.13339 0.04128 0.01631 -3.09220 3.12409 -0.01071 -0.00791 3.14048 -3.13214 0.01379 -0.00017 -3.13742 1.47228 -0.59040 -2.79139 -0.55795 -2.62064 1.46156 -2.70320 1.51730 -0.68368 -1.37864 0.74532 2.85972 0.62416 2.74813 -1.42067 2.77308 -1.38615 0.72824 3.11685 1.05144 -1.10190 -1.12038 3.09740 0.94406 1.07450 -0.99091 3.13894 -0.47052 -2.55139 1.62675 -2.60273 1.59959 -0.50546 1.56804 -0.51283 -2.61788 -3.13639 -0.01247 -0.03011 3.09381 -0.83929 -2.96488 1.22668 2.31604 0.19045 -1.90117 -0.01413 3.12280 -3.13847 -0.00154 -0.26473 -2.40275 1.83491 2.89565 0.75763 -1.28790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.007884 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783417e-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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 17 17 18 19 21 22 22 22 23 23 23 15 21 19 12 14 11 18 16 18 20 21 14 16 17 16 20 32 12 13 24 15 25 14 26 27 28 29 30 19 31 22 20 23 33 34 35 36 37 38 1.8868 1.8694 1.3943 1.5033 1.462 1.4893 1.4114 1.2628 1.2486 1.2582 1.2495 1.5001 1.4145 1.392 1.4043 1.4323 1.0256 1.5401 1.5389 1.1017 1.5275 1.1078 1.5488 1.0991 1.1052 1.103 1.1013 1.0986 1.3697 1.0918 1.5101 1.4665 1.5148 1.1025 1.0993 1.1049 1.1014 1.1034 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 12 11 14 14 16 16 16 20 4 4 4 12 12 13 3 3 3 11 11 15 11 11 11 14 14 26 3 3 3 9 9 13 1 1 1 12 12 29 5 5 9 9 9 19 4 4 6 2 2 17 7 7 10 1 1 8 18 18 18 33 33 34 21 21 21 36 36 37 1 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 14 18 16 17 17 20 32 32 12 13 24 13 24 24 11 15 25 15 25 25 14 26 27 26 27 27 9 13 28 13 28 28 12 29 30 29 30 30 9 10 10 19 31 31 6 22 22 17 20 20 10 19 19 8 23 23 33 34 35 34 35 35 36 37 38 37 38 38 98.7221 109.3346 116.0217 115.8398 121.8489 122.3098 128.8541 115.3946 115.7492 107.8137 110.007 108.9043 103.0584 113.5689 113.257 104.8802 106.6658 108.1191 117.4496 109.2647 109.9711 103.0165 113.1589 109.586 112.4615 110.0895 108.4335 108.4473 106.6248 109.8928 113.2986 106.6491 111.885 111.2119 107.0993 106.2815 109.7637 111.2746 111.0907 122.5315 123.5702 113.8971 121.0702 116.1499 122.7512 122.5432 110.262 127.19 119.9005 117.3574 122.7348 121.3552 127.519 111.1252 122.17 112.7376 125.0832 110.6114 109.6785 109.7241 110.2227 107.4477 109.1155 112.3641 109.5304 108.8436 109.9451 108.581 107.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 15 15 14 14 14 12 12 12 18 18 18 11 11 16 16 16 17 17 17 14 14 17 17 14 14 16 16 20 20 32 32 16 16 32 32 4 4 4 13 13 13 24 24 24 4 4 4 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 11 11 11 26 26 26 27 27 27 9 9 31 31 4 4 4 6 6 6 2 2 17 17 1 1 1 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 15 15 15 21 21 12 12 12 14 14 14 11 11 11 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 22 22 22 22 22 22 20 20 20 20 23 23 23 23 23 12 29 30 8 23 11 15 25 9 13 28 12 13 24 6 22 3 13 28 3 13 28 5 10 5 10 19 31 19 31 5 9 5 9 7 19 7 19 3 15 25 3 15 25 3 15 25 14 26 27 14 26 27 14 26 27 1 29 30 1 29 30 1 29 30 3 9 28 3 9 28 3 9 28 2 20 2 20 33 34 35 33 34 35 7 10 7 10 36 37 38 36 37 -81.4781 38.4481 157.2685 2.6898 -176.2626 15.5859 140.8552 -100.9103 129.5228 7.1967 -114.2521 158.4548 -89.8566 34.8146 0.7399 -178.5163 163.6797 -78.1542 45.3761 -15.8828 102.2833 -134.1863 0.5312 -179.8546 -179.9085 -0.2944 -179.5339 2.3651 0.932 -177.169 178.9936 -0.616 -0.453 179.9374 -179.4555 0.7915 -0.0105 -179.7636 84.3829 -33.8078 -159.912 -31.9402 -150.131 83.7648 -154.8564 86.9529 -39.1513 -78.9801 42.7145 163.8617 35.7703 157.4649 -81.3879 158.8943 -79.4111 41.736 178.5657 60.2331 -63.1501 -64.2038 177.4636 54.0804 61.5529 -56.7797 179.8371 -27.0004 -146.2188 93.1734 -149.1657 91.6159 -28.9919 89.8011 -29.4173 -150.0251 -179.6997 -0.7133 -1.7266 177.2598 -48.1044 -169.8885 70.2647 132.6827 10.8985 -108.9482 -0.8124 178.9216 -179.8231 -0.089 -15.2397 -137.7415 105.0578 165.8439 43.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.2123031999998 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.822772 0.000000 3.998975 4.777178 0.000000 2.805641 7.522050 3.369432 0.000000 7.393192 5.371655 4.174724 5.264689 0.000000 2.886963 8.196075 4.926357 2.270976 6.695921 0.000000 9.530449 2.816930 6.202345 8.438996 4.581415 9.184126 0.000000 2.639282 6.269125 4.194960 4.355345 7.462452 3.798937 8.272732 0.000000 5.989591 3.609788 2.358891 4.648857 2.311534 5.986608 4.094816 5.645131 0.000000 8.223438 3.617911 4.772171 6.660634 2.304662 7.712441 2.276753 7.541448 2.418037 0.000000 3.187640 6.109782 2.418622 1.452072 4.322650 2.725205 7.042966 3.803245 3.382203 5.385357 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|37 H 1S|2S|38 H 1S|2S 0.74104 1.22735 0.97783 1.00709 1.06783 0.84792 1.79758 1.80305 1.79696 0.21128 0.20997 0.21076 0.68610 0.75994 0.68473 0.61982 0.69226 0.52767 1.13093 0.86134 1.02627 0.90653 1.42523 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0.16551 1.17427 0.81411 0.71949 0.80391 0.81353 0.97004 0.89601 0.10100 0.31302 0.15240 1.17439 0.81439 0.79213 0.12324 0.83863 0.87594 0.81456 0.15508 0.04372 0.14979 1.17433 0.81417 0.75885 0.48883 0.94175 0.82796 0.83815 0.13119 0.02420 0.18569 1.17462 0.81381 0.81517 0.20571 0.81234 0.81344 0.82688 0.05590 0.10354 0.07186 1.17424 0.81411 0.76482 0.30298 0.94205 0.71140 0.92639 0.01668 0.02976 0.14638 1.17445 0.81408 0.79334 0.20649 0.88613 0.83947 0.80779 0.11736 0.11058 0.14377 1.17461 0.81391 0.80051 0.39447 0.85574 0.79815 0.84349 0.06627 0.10162 0.11665 1.17414 0.81431 0.72777 0.70541 0.92210 0.90317 0.93469 0.20234 0.17713 0.21231 1.17413 0.81431 0.72395 0.71814 0.89590 0.95836 0.90998 0.14933 0.24728 0.17160 0.50614 0.20505 0.50860 0.17131 0.50168 0.22962 0.50371 0.21117 0.51072 0.21117 0.50377 0.19631 0.49928 0.20639 0.49353 0.19701 0.47689 0.15982 0.50525 0.23529 0.50296 0.24912 0.50252 0.24375 0.50331 0.24476 0.49051 0.20563 0.50372 0.24153 5.6272 -3.8871 -2.0566 7.1417 -146.0117 -151.8615 -140.9682 5.7078 6.7790 -3.9062 0.2688 -5.5810 5.3122 5.7078 6.7790 -3.9062 38.0064 -89.0825 -16.7182 29.6256 -95.2797 -19.6720 -44.3598 -15.2489 -22.1953 39.7085 -8762.5390 -2393.2657 -850.9717 1039.5868 431.9558 613.9227 -188.7801 90.3791 -107.7298 -2030.6638 -1660.8590 -538.2076 -147.8937 71.9675 297.2019 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 0 331.2123031999998 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.306476 0.000000 4.148390 4.902718 0.000000 3.517608 7.718803 3.064468 0.000000 7.794452 5.512025 4.167990 4.981249 0.000000 4.746431 9.098871 5.032306 2.333897 5.818719 0.000000 10.169339 2.883593 6.297896 8.617242 4.697110 9.675913 0.000000 2.746477 6.826592 4.266924 5.350259 8.203227 6.703807 9.221602 0.000000 6.362742 3.675699 2.403259 4.507233 2.348769 5.876085 4.137501 6.183432 0.000000 8.706318 3.675553 4.748411 6.604567 2.351146 7.612835 2.347331 8.354532 2.362727 0.000000 3.375896 6.617795 2.412648 1.489346 4.645672 2.751387 7.690418 4.531961 3.711332 5.869491 0.000000 2.824692 5.850926 1.503265 2.448176 5.128474 4.206600 7.414426 3.322274 3.540104 5.882071 1.540122 0.000000 4.842868 5.772020 2.414966 2.480850 3.226745 3.378873 6.396708 5.521422 2.546949 4.460734 1.538884 2.410632 0.000000 5.155065 4.920157 1.462015 3.029076 2.762249 4.619918 5.636251 5.517888 1.500070 3.727347 2.416753 2.419216 1.548826 0.000000 1.886841 6.879960 2.431047 2.818356 6.331254 4.779347 8.642658 2.934785 4.794600 7.155872 2.621823 1.527463 3.785095 3.613600 0.000000 7.576402 4.249289 3.685893 5.243517 1.262777 6.308780 3.675488 7.569780 1.414547 1.404319 4.624460 4.778200 3.217055 2.469992 6.039217 0.000000 6.532033 2.392537 2.728013 5.396516 3.615905 6.850099 3.669335 5.752362 1.391993 2.729568 4.404499 3.815202 3.499129 2.528150 4.987130 2.458348 0.000000 4.271145 8.886022 4.423309 1.411392 5.581780 1.248620 9.555305 6.393696 5.554892 7.442029 2.460602 3.724647 3.260961 4.149849 4.056279 6.069173 6.554973 0.000000 7.833706 1.394333 4.088861 6.721193 4.117833 8.047672 2.445621 6.801832 2.404496 2.390851 5.703909 5.158300 4.672983 3.787381 6.319299 2.855091 1.369681 7.826346 0.000000 8.962565 2.444192 5.059905 7.368902 3.701991 8.499733 1.258181 8.161846 2.881415 1.432311 6.457903 6.186001 5.186275 4.381100 7.422192 2.558773 2.489772 8.335818 1.466492 0.000000 1.869378 7.864555 4.699976 5.016344 8.564649 6.152037 10.096991 1.249502 6.757804 9.014806 4.398040 3.475160 5.639987 5.864915 2.850350 8.092180 6.547451 5.870837 7.694606 8.982714 0.000000 4.968204 9.994876 5.340297 2.397638 6.363466 2.473649 10.583553 7.353292 6.562651 8.389954 3.779597 4.802801 4.533598 5.125305 4.774139 6.987933 7.623642 1.510103 8.904383 9.364135 6.750504 0.000000 2.824586 9.144581 6.179858 6.147244 9.925566 6.910103 11.421637 2.455961 8.171872 10.392183 5.585797 4.880410 6.881929 7.276514 4.259507 9.481357 7.947486 6.776362 9.047330 10.336854 1.514822 7.607365 0.000000 3.289990 7.194766 3.374538 2.120134 5.420979 2.417984 8.316739 4.518117 4.540137 6.584432 1.101658 2.223167 2.218250 3.398005 3.149485 5.407714 5.128142 2.569601 6.360484 7.123401 4.206604 4.015125 5.170215 0.000000 3.022234 5.449706 2.126732 3.386036 5.594009 4.764501 7.260029 2.708522 3.763688 5.994485 2.173749 1.107849 2.842179 2.999864 2.171728 5.064127 3.712854 4.518701 4.946582 6.090949 3.067547 5.723494 4.420948 2.445373 0.000000 5.578831 6.523014 3.337040 2.656204 2.906770 3.021203 6.719943 6.543549 3.094030 4.597676 2.215090 3.383954 1.099114 2.215335 4.621272 3.308608 4.259940 3.018406 5.312648 5.560406 6.557563 4.199415 7.735327 2.731163 3.900205 0.000000 5.226766 5.309732 2.921832 3.419610 3.532336 3.941664 5.981406 5.481232 2.616020 4.287094 2.174867 2.821880 1.105243 2.190070 4.324826 3.281546 3.283052 4.093860 4.301822 4.835635 5.704172 5.474640 6.871245 2.455995 2.819450 1.788256 0.000000 5.620920 5.624719 2.109848 3.042353 2.508855 4.725550 6.021673 6.300684 2.101160 3.938299 2.964071 3.122301 2.211103 1.102984 4.018942 2.600982 3.280588 4.071588 4.423530 4.802931 6.563763 4.766344 7.983644 4.012146 3.911297 2.434024 3.072337 0.000000 2.448487 6.553191 2.664506 3.862664 6.800855 5.863744 8.574286 2.508086 5.011997 7.322749 3.547344 2.164193 4.510518 4.064498 1.101327 6.341696 4.933195 5.142853 6.182725 7.403320 2.774241 5.809458 4.235615 4.086315 2.483210 5.434412 4.938177 4.509299 0.000000 2.435051 7.458989 2.710474 2.485930 6.246306 4.645565 8.993608 3.975114 5.016701 7.334300 2.867582 2.181260 3.979288 3.699543 1.098628 6.127490 5.423620 3.692934 6.773575 7.755187 3.776625 4.102795 5.081898 3.544707 3.094308 4.627833 4.742647 3.795369 1.814027 0.000000 5.749063 2.671432 2.281580 5.175946 4.460874 6.781315 4.598583 4.738789 2.114055 3.818889 4.135807 3.215959 3.606434 2.681312 4.241076 3.412205 1.091790 6.431334 2.164725 3.494078 5.605866 7.504068 7.013052 4.822946 2.984942 4.547849 3.427506 3.535091 4.042641 4.809828 0.000000 9.590837 4.511139 5.657546 7.265012 2.545508 8.111445 2.537010 9.348755 3.281751 1.025552 6.622568 6.775144 5.152327 4.526973 8.053094 2.063767 3.755052 7.983445 3.323000 2.092739 9.973638 8.868471 11.341041 7.315464 6.932124 5.100778 5.003341 4.588473 8.270137 8.165554 4.843920 0.000000 5.447784 9.744551 5.141641 2.586700 5.881683 3.237959 10.195989 7.673768 6.237509 7.965463 4.027986 4.912411 4.546971 4.844672 4.890990 6.567668 7.360599 2.160603 8.608432 8.991937 7.206552 1.102533 8.205850 4.522118 5.931411 4.171980 5.587824 4.271108 5.840656 4.078357 7.315384 8.401161 0.000000 5.848847 10.845234 6.320698 3.336974 6.896563 2.642366 11.266620 8.279380 7.348167 9.025456 4.591989 5.759307 5.227011 5.968385 5.811391 7.638410 8.469994 2.146355 9.711130 10.074782 7.615583 1.099283 8.360452 4.670071 6.619072 4.722526 6.098081 5.597483 6.866043 5.185342 8.418585 9.420113 1.806074 0.000000 4.477445 10.395347 5.577108 2.744115 7.199843 3.114591 11.229929 7.045773 7.128435 9.110086 4.122950 4.897273 5.144375 5.641398 4.532404 7.711092 8.067891 2.151142 9.396403 9.988280 6.330806 1.104893 7.089799 4.303675 5.805088 5.002338 6.064480 5.342396 5.524041 3.808352 7.808331 9.662214 1.779572 1.795747 0.000000 2.770907 9.874893 6.551556 5.981416 10.117235 6.466438 11.995537 3.337082 8.556405 10.800975 5.582516 5.146667 6.975622 7.533618 4.509390 9.800534 8.494001 6.397516 9.654457 10.873500 2.185734 7.150590 1.101406 5.044473 4.826692 7.715443 7.031092 8.173768 4.717235 5.190237 7.627698 11.710537 7.857078 7.806959 6.580889 0.000000 3.674311 9.020895 6.576562 6.739148 10.172608 7.337639 11.339374 2.711107 8.357110 10.466896 5.973820 5.299925 7.137817 7.606052 4.947986 9.654580 8.024881 7.352113 9.022573 10.316446 2.151712 8.322581 1.103439 5.462205 4.636730 8.015459 6.954818 8.418035 4.895149 5.871777 7.104454 11.415949 8.944803 9.039081 7.899869 1.805498 0.000000 3.426112 9.675188 6.790471 6.902008 10.706526 7.828930 12.076371 2.873265 8.880198 11.118786 6.445551 5.599854 7.751679 7.997339 4.766058 10.228015 8.585552 7.586357 9.665530 11.005732 2.144899 8.289345 1.106129 6.134332 5.199490 8.629120 7.794753 8.655274 4.551668 5.513373 7.593850 12.089525 8.835239 9.076735 7.674859 1.792492 1.781236 0.000000 0.3190996 0.1268409 0.0955549 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= 257 257 258 258 258 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12186 LenP2D= 37632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.02D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1561.11457977240 -1560.57289464094 0.541685131459 -1561.50856392604 -0.935669285096 -1561.62102786552 -0.112463939477 -1561.64451071996 -0.023482854445 -1561.65471633464 -0.010205614676 -1561.65653404376 -0.001817709123 -1561.65666451097 -0.000130467206 -1561.65667680269 -0.000012291727 -1561.65662290965 0.000053893045 -1561.65662168476 0.000001224887 -1561.65662374027 -0.000002055511 -1561.65662387663 -0.000000136354 -1561.65662397434 -0.000000097710 -1561.65662398458 -0.000000010244 -1561.65662398503 -0.000000000453 -1561.65662398511 -0.000000000078 -1561.65662398511 0.000000000003 -1561.65662399 18 1.556914470315e+03 -8.110571776153e+03 2.773407909144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21389713e+00 -1.52930487e+00 -8.09109373e-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 16 9 8 8 8 8 8 8 7 7 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 0.043719513 -0.000554527 -0.022804425 0.001543467 0.055127886 0.005372829 -0.001170309 0.001699625 -0.015434462 -0.006364180 -0.014499214 -0.013581599 -0.002662606 -0.068294884 -0.009257918 0.011130737 0.016340519 0.064805106 -0.057566728 0.042563833 0.037389037 -0.059438635 0.068572719 0.017324421 -0.011719731 0.007522280 0.009034754 0.018379319 0.007273267 -0.009366307 -0.002380519 0.002612878 0.006210666 -0.009560150 0.013930502 0.009259905 -0.011492297 -0.016454142 0.004555870 -0.016437639 0.001100354 -0.007226618 -0.008639882 0.009545561 -0.014370661 0.003543251 0.052895939 0.003968250 0.007885990 -0.014489161 -0.006540664 -0.011679915 -0.028349158 -0.037890984 -0.007380665 -0.032073822 0.000532606 0.043324232 -0.050092083 -0.030344554 0.043077328 -0.050117636 -0.019802020 0.014584028 -0.014244944 -0.007347329 0.017667618 -0.003194664 0.027995289 -0.000604836 0.000999247 -0.006789116 0.007505494 -0.008246389 -0.002485097 0.002100005 0.007952826 0.001085736 0.001406255 0.005446094 -0.004671100 -0.000434649 -0.002647264 0.010071484 -0.000533842 -0.002647553 0.004725500 0.000826358 0.002400478 0.007867271 -0.007632534 -0.003967290 0.003070207 0.004975643 0.004071332 -0.002146920 -0.002133594 0.002798141 0.002191427 0.000101891 -0.000295015 0.003043194 0.000300915 0.001649736 0.002428760 -0.000483971 -0.000241449 -0.004827309 -0.001669987 0.003617964 -0.004735101 -0.002085374 0.002288015 -0.001310128 0.068572719 0.021330593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1561.70931423406 -1561.70932843896 -0.000014204897 -1561.70932815864 0.000000280319 -1561.70932850820 -0.000000349564 -1561.70932852609 -0.000000017884 -1561.70932853275 -0.000000006658 -1561.70932853306 -0.000000000311 -1561.70932853315 -0.000000000089 -1561.70932853312 0.000000000030 -1561.70932853 9 1.555534541186e+03 -7.892018635153e+03 2.664756412633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -88.119277 -24.293002 -18.826864 -18.806999 -18.795602 -18.782412 -18.768196 -18.762505 -14.092205 -14.071001 -10.065751 -10.051867 -10.037155 -10.034803 -10.026272 -10.011421 -9.995141 -9.993167 -9.987994 -9.952060 -9.938056 -9.931192 -9.924769 -7.720558 -5.743009 -5.738125 -5.731509 -1.124507 -1.029713 -1.009895 -0.994342 -0.987505 -0.972376 -0.952057 -0.916200 -0.870329 -0.772994 -0.760858 -0.745279 -0.720449 -0.703407 -0.689041 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1.17399 1.22912 0.24729 0.36479 0.40587 1.13241 0.85928 0.94872 0.91137 1.21435 1.02807 1.17220 0.42625 0.20641 0.37998 1.13252 0.85918 0.97271 0.86229 1.29416 1.01879 1.06742 0.43501 0.22634 0.39186 1.13255 0.85914 0.97779 0.85871 1.06159 1.24569 1.06694 0.38906 0.42146 0.22379 1.13256 0.85912 0.97921 0.85843 1.06510 1.27408 1.02690 0.23929 0.41689 0.36653 1.13256 0.85913 0.97894 0.86524 1.11443 1.14248 1.10751 0.28382 0.31246 0.37917 1.15919 0.83104 0.82801 0.69720 0.97153 0.97310 1.14749 0.11282 0.04675 0.41182 1.15921 0.83105 0.83147 0.73290 0.98422 0.98746 1.14062 0.17349 0.11840 0.44950 1.17445 0.81398 0.74609 0.57751 0.88583 0.80303 0.85898 0.08311 -0.02265 0.14526 1.17450 0.81391 0.74547 0.57262 0.75426 0.91836 0.86147 -0.00719 0.09250 0.12900 1.17426 0.81412 0.72845 0.63985 0.84882 0.95110 0.88416 0.04907 0.29007 0.12943 1.17451 0.81404 0.75550 0.55789 0.73246 0.81667 0.95987 -0.01440 0.03784 0.15269 1.17432 0.81413 0.71987 0.81465 0.78139 0.98242 0.88655 0.08935 0.28725 0.18588 1.17443 0.81442 0.79198 0.12187 0.84183 0.86797 0.80286 0.16068 0.03905 0.15365 1.17433 0.81419 0.76150 0.47712 0.98662 0.83447 0.79063 0.09670 0.04921 0.20738 1.17471 0.81402 0.81560 0.22185 0.73706 0.79337 0.88789 0.13668 0.07005 0.04248 1.17433 0.81414 0.76265 0.33587 0.94108 0.69545 0.90199 -0.04536 0.02488 0.20407 1.17450 0.81413 0.79141 0.22864 0.90089 0.83387 0.77140 0.08124 0.12748 0.17007 1.17477 0.81399 0.79930 0.45557 0.85434 0.81474 0.75733 0.06282 0.11011 0.15398 1.17416 0.81433 0.72672 0.71975 0.92765 0.92226 0.89931 0.19974 0.19478 0.17685 1.17419 0.81433 0.72867 0.70781 0.87973 0.94528 0.91388 0.15206 0.20269 0.18613 0.50887 0.19473 0.51320 0.20687 0.50631 0.18904 0.50840 0.24335 0.51217 0.20512 0.50297 0.18529 0.50504 0.19131 0.49856 0.18894 0.47999 0.15176 0.50309 0.24497 0.50454 0.24336 0.50158 0.24601 0.50640 0.24833 0.50165 0.24139 0.49942 0.24021 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 S F O O O O O O N N 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 0.157818 -0.164360 -0.296108 -0.279052 -0.260272 -0.236719 -0.218103 -0.175740 -0.178953 -0.408327 -0.065598 -0.054906 -0.509345 0.012939 -0.735817 0.231270 -0.192156 0.306307 0.190894 0.106369 0.003066 -0.755560 -0.704786 0.296404 0.279930 0.304645 0.248254 0.282711 0.311739 0.303650 0.312505 0.368248 0.251946 0.252099 0.252411 0.245269 0.256955 0.260374 0.00000 2.91606708e+00 -7.63628497e-01 -1.98903804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4119 -1.9409 -0.5056 7.6785 -148.4045 -156.5575 -137.6556 17.1629 2.9122 8.7089 -0.8653 -9.0183 9.8836 17.1629 2.9122 8.7089 138.6592 -43.7297 1.9866 30.2922 -51.2121 3.1525 -38.6337 11.0002 -41.6522 55.4640 -9723.5066 -3679.0666 -567.2500 1205.1631 133.3457 299.3984 -81.0593 -183.6642 -182.1774 -2246.9663 -1591.2043 -697.5938 30.2300 -143.7994 144.1197 0 -1561.7093285 5.23E-9 1.358E-5 -0.6433435,-6.7048853,7.3482288,12.7602135,2.1651585,6.474819 C01[X(C13H15F1N2O6S1)] 2.9160671 -0.7636285 -0.1989038 @ -0.000017582 0.000000826 -0.000002540 0.000002301 0.000018911 0.000001036 0.000030539 0.000035727 -0.000022121 -0.000006550 0.000029797 -0.000011104 0.000007511 -0.000004715 0.000004232 -0.000003953 -0.000000424 -0.000007607 -0.000004922 0.000008109 -0.000001665 -0.000023676 0.000021239 -0.000003033 0.000021718 0.000003792 -0.000014123 0.000005567 0.000006060 -0.000000624 0.000020860 0.000004471 -0.000011723 -0.000009800 -0.000018626 0.000006388 -0.000017478 -0.000005789 0.000012514 -0.000064235 -0.000024533 0.000020110 0.000023620 -0.000006334 0.000020975 -0.000005368 0.000002079 0.000004074 -0.000001373 0.000005149 0.000003412 0.000018921 -0.000008891 0.000017060 -0.000004158 -0.000017534 -0.000005188 0.000006313 -0.000003857 0.000005586 0.000029433 -0.000043272 -0.000018001 -0.000006943 0.000002726 0.000000227 0.000013424 0.000035563 -0.000009954 -0.000003664 0.000001123 0.000001567 0.000000255 -0.000003107 -0.000001783 0.000002441 0.000004443 -0.000000674 0.000003290 0.000003611 0.000000953 0.000006201 0.000001019 0.000004885 -0.000003240 -0.000006469 -0.000005787 -0.000006114 -0.000000931 -0.000004591 -0.000003596 -0.000001452 -0.000004704 0.000001355 0.000002522 0.000000740 -0.000006115 -0.000007096 0.000009253 0.000002110 -0.000004722 0.000004889 -0.000000355 -0.000005008 0.000004362 -0.000006547 -0.000006805 0.000000500 -0.000000970 -0.000011299 0.000005015 0.000000782 -0.000006305 -0.000002554 331.2123031999998 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000251499 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15FN2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.2123031999998 0 1 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11727.inp" -scrdir="/scratch/" chk=000251499-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 000251499 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 32 19 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 2 2 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 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| 0.000208 0.000045 0.130160 0.028062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.0183199427 268 624 268 90 90 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 38 38 38 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 0 331.2123031999998 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.306477 0.000000 4.148390 4.902718 0.000000 3.517607 7.718803 3.064467 0.000000 7.794452 5.512026 4.167990 4.981249 0.000000 4.746431 9.098871 5.032305 2.333897 5.818719 0.000000 10.169340 2.883593 6.297896 8.617242 4.697110 9.675912 0.000000 2.746478 6.826592 4.266924 5.350259 8.203227 6.703806 9.221601 0.000000 6.362742 3.675700 2.403258 4.507233 2.348769 5.876084 4.137501 6.183432 0.000000 8.706319 3.675554 4.748412 6.604567 2.351146 7.612834 2.347330 8.354532 2.362728 0.000000 3.375896 6.617796 2.412648 1.489346 4.645672 2.751387 7.690417 4.531961 3.711331 5.869491 0.000000 2.824693 5.850926 1.503265 2.448176 5.128474 4.206599 7.414425 3.322274 3.540103 5.882071 1.540123 0.000000 4.842868 5.772021 2.414965 2.480850 3.226746 3.378872 6.396708 5.521422 2.546949 4.460734 1.538884 2.410631 0.000000 5.155065 4.920158 1.462014 3.029076 2.762249 4.619917 5.636251 5.517887 1.500071 3.727348 2.416752 2.419215 1.548826 0.000000 1.886840 6.879961 2.431047 2.818356 6.331254 4.779346 8.642658 2.934785 4.794600 7.155873 2.621823 1.527464 3.785095 3.613600 0.000000 7.576402 4.249289 3.685893 5.243517 1.262777 6.308779 3.675488 7.569779 1.414547 1.404320 4.624460 4.778199 3.217055 2.469992 6.039217 0.000000 6.532034 2.392538 2.728014 5.396516 3.615906 6.850099 3.669335 5.752361 1.391993 2.729569 4.404499 3.815202 3.499130 2.528150 4.987130 2.458348 0.000000 4.271144 8.886022 4.423308 1.411392 5.581780 1.248620 9.555305 6.393696 5.554892 7.442029 2.460602 3.724647 3.260961 4.149849 4.056278 6.069172 6.554973 0.000000 7.833706 1.394333 4.088862 6.721193 4.117833 8.047671 2.445621 6.801831 2.404497 2.390852 5.703909 5.158299 4.672983 3.787382 6.319299 2.855091 1.369681 7.826346 0.000000 8.962565 2.444193 5.059905 7.368902 3.701991 8.499733 1.258181 8.161845 2.881416 1.432311 6.457903 6.186001 5.186275 4.381101 7.422192 2.558773 2.489772 8.335818 1.466493 0.000000 1.869378 7.864555 4.699976 5.016343 8.564650 6.152037 10.096991 1.249503 6.757804 9.014807 4.398040 3.475160 5.639987 5.864915 2.850350 8.092179 6.547451 5.870837 7.694606 8.982715 0.000000 4.968203 9.994877 5.340297 2.397638 6.363466 2.473649 10.583553 7.353292 6.562651 8.389955 3.779597 4.802801 4.533599 5.125305 4.774139 6.987933 7.623642 1.510104 8.904384 9.364136 6.750504 0.000000 2.824586 9.144581 6.179857 6.147243 9.925566 6.910103 11.421636 2.455962 8.171871 10.392183 5.585797 4.880410 6.881928 7.276514 4.259507 9.481356 7.947486 6.776361 9.047330 10.336854 1.514822 7.607365 0.000000 3.289990 7.194766 3.374538 2.120134 5.420979 2.417983 8.316739 4.518118 4.540136 6.584433 1.101658 2.223167 2.218250 3.398004 3.149485 5.407714 5.128142 2.569601 6.360484 7.123401 4.206604 4.015125 5.170215 0.000000 3.022234 5.449706 2.126732 3.386036 5.594009 4.764501 7.260028 2.708521 3.763688 5.994486 2.173749 1.107849 2.842179 2.999864 2.171728 5.064127 3.712854 4.518701 4.946581 6.090949 3.067547 5.723495 4.420947 2.445374 0.000000 5.578831 6.523014 3.337039 2.656204 2.906770 3.021203 6.719943 6.543548 3.094030 4.597676 2.215089 3.383954 1.099114 2.215335 4.621272 3.308608 4.259940 3.018406 5.312648 5.560406 6.557563 4.199415 7.735326 2.731163 3.900205 0.000000 5.226766 5.309732 2.921831 3.419611 3.532336 3.941664 5.981406 5.481232 2.616020 4.287094 2.174866 2.821879 1.105243 2.190070 4.324826 3.281545 3.283052 4.093860 4.301822 4.835636 5.704172 5.474640 6.871245 2.455995 2.819451 1.788256 0.000000 5.620921 5.624720 2.109848 3.042353 2.508855 4.725550 6.021673 6.300684 2.101160 3.938299 2.964071 3.122301 2.211104 1.102984 4.018943 2.600981 3.280588 4.071589 4.423531 4.802931 6.563764 4.766344 7.983645 4.012147 3.911298 2.434025 3.072338 0.000000 2.448487 6.553191 2.664506 3.862664 6.800855 5.863745 8.574285 2.508085 5.011996 7.322750 3.547345 2.164194 4.510518 4.064498 1.101328 6.341696 4.933194 5.142854 6.182725 7.403320 2.774242 5.809459 4.235615 4.086315 2.483209 5.434412 4.938177 4.509299 0.000000 2.435051 7.458989 2.710474 2.485930 6.246306 4.645565 8.993608 3.975113 5.016701 7.334300 2.867583 2.181261 3.979288 3.699543 1.098628 6.127490 5.423620 3.692934 6.773575 7.755187 3.776624 4.102796 5.081898 3.544707 3.094308 4.627833 4.742647 3.795370 1.814027 0.000000 5.749064 2.671432 2.281580 5.175946 4.460874 6.781314 4.598583 4.738789 2.114055 3.818890 4.135807 3.215959 3.606434 2.681312 4.241077 3.412204 1.091789 6.431334 2.164724 3.494078 5.605866 7.504068 7.013052 4.822946 2.984942 4.547849 3.427506 3.535092 4.042641 4.809829 0.000000 9.590838 4.511139 5.657546 7.265012 2.545508 8.111445 2.537010 9.348755 3.281752 1.025552 6.622568 6.775144 5.152327 4.526973 8.053095 2.063768 3.755052 7.983445 3.323001 2.092739 9.973639 8.868471 11.341041 7.315463 6.932124 5.100778 5.003341 4.588473 8.270137 8.165555 4.843920 0.000000 5.447784 9.744551 5.141641 2.586701 5.881683 3.237960 10.195989 7.673768 6.237509 7.965464 4.027986 4.912411 4.546972 4.844672 4.890990 6.567668 7.360599 2.160603 8.608432 8.991938 7.206552 1.102533 8.205850 4.522118 5.931412 4.171980 5.587824 4.271108 5.840657 4.078357 7.315384 8.401161 0.000000 5.848847 10.845234 6.320698 3.336974 6.896563 2.642366 11.266620 8.279380 7.348167 9.025456 4.591989 5.759307 5.227011 5.968385 5.811390 7.638409 8.469994 2.146355 9.711130 10.074782 7.615583 1.099283 8.360452 4.670071 6.619072 4.722526 6.098082 5.597483 6.866044 5.185342 8.418585 9.420113 1.806074 0.000000 4.477444 10.395347 5.577107 2.744114 7.199843 3.114591 11.229928 7.045772 7.128434 9.110086 4.122950 4.897272 5.144375 5.641397 4.532403 7.711092 8.067891 2.151142 9.396403 9.988280 6.330805 1.104893 7.089798 4.303675 5.805088 5.002338 6.064480 5.342396 5.524041 3.808351 7.808331 9.662213 1.779571 1.795747 0.000000 2.770907 9.874892 6.551555 5.981416 10.117234 6.466437 11.995536 3.337082 8.556404 10.800975 5.582516 5.146666 6.975622 7.533617 4.509389 9.800533 8.494001 6.397515 9.654456 10.873500 2.185733 7.150589 1.101406 5.044473 4.826691 7.715442 7.031091 8.173768 4.717235 5.190237 7.627698 11.710537 7.857078 7.806959 6.580888 0.000000 3.674312 9.020895 6.576562 6.739148 10.172608 7.337639 11.339374 2.711108 8.357110 10.466896 5.973820 5.299926 7.137817 7.606053 4.947986 9.654580 8.024881 7.352113 9.022573 10.316447 2.151712 8.322581 1.103439 5.462205 4.636730 8.015459 6.954818 8.418036 4.895149 5.871777 7.104455 11.415950 8.944803 9.039081 7.899869 1.805498 0.000000 3.426113 9.675187 6.790471 6.902008 10.706526 7.828930 12.076370 2.873266 8.880198 11.118787 6.445551 5.599854 7.751679 7.997339 4.766058 10.228014 8.585552 7.586357 9.665529 11.005732 2.144899 8.289345 1.106129 6.134332 5.199489 8.629120 7.794753 8.655274 4.551668 5.513373 7.593850 12.089524 8.835239 9.076735 7.674859 1.792492 1.781236 0.000000 C13H15FN2O6S 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 0 331.2123031999998 AuxInfo=1/0/N:22,23,13,17,15,18,21,19,11,12,14,20,16,2,10,9,6,8,7,5,4,3,1/CRV:4.3,6.3,7.3,8.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SFOOO1O1O1O1NNCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s3s11;s11;s3s9s13;s1s12;s5s9s10;s9;s4s6;s2s17;s7s10s19;s1s8;s18;s21;s11;s12;s13;s13;s14;s15;s15;s17;s10;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3190996 0.1268409 0.0955549 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= 14878 NPrTT= 75993 LenC2= 12186 LenP2D= 37632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.02D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1561.13716367317 -1560.27055929118 0.866604381988 -1561.17346660243 -0.902907311246 -1561.68151823673 -0.508051634305 -1561.68297995370 -0.001461716966 -1561.70575829353 -0.022778339830 -1561.70862257854 -0.002864285011 -1561.70906619723 -0.000443618697 -1561.70923094614 -0.000164748905 -1561.70924762965 -0.000016683512 -1561.70926469103 -0.000017061379 -1561.70925784785 0.000006843177 -1561.70926591031 -0.000008062460 -1561.70926595453 -0.000000044213 -1561.70926604962 -0.000000095096 -1561.70926606537 -0.000000015743 -1561.70926606597 -0.000000000605 -1561.70926606603 -0.000000000054 -1561.70926606608 -0.000000000058 -1561.70926607 19 1.555534794331e+03 -7.892019171979e+03 2.664756791639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418950. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.16D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.67D+02 3.49D+00. 114 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.99D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.81D-04 3.51D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.99D-07 3.93D-05. 17 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.89D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.32D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.912 -12.612 211.811 0.857 -9.855 123.193 418.961 -76.832 413.496 8.462 -19.651 230.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3698.400S Fri Feb 9 07:01:53 2018 -88.11927 -24.29300 -18.82685 -18.80700 -18.79560 -18.78241 -18.76820 -18.76250 -14.09221 -14.07100 -10.06575 -10.05185 -10.03716 -10.03480 -10.02628 -10.01143 -9.99514 -9.99316 -9.98799 -9.95205 -9.93806 -9.93119 -9.92477 -7.72055 -5.74300 -5.73812 -5.73150 -1.12451 -1.02971 -1.00989 -0.99434 -0.98750 -0.97238 -0.95205 -0.91620 -0.87033 -0.77299 -0.76086 -0.74528 -0.72045 -0.70341 -0.68904 -0.65384 -0.63820 -0.61357 -0.59159 -0.57094 -0.54835 -0.52788 -0.52581 -0.49813 -0.49303 -0.48061 -0.46693 -0.45794 -0.45133 -0.44915 -0.44296 -0.43832 -0.43270 -0.42826 -0.42480 -0.41454 -0.41032 -0.40385 -0.39512 -0.38958 -0.38585 -0.38078 -0.37914 -0.37513 -0.36147 -0.36085 -0.35277 -0.34671 -0.34077 -0.33955 -0.32995 -0.32636 -0.32108 -0.31289 -0.28166 -0.26375 -0.26089 -0.25329 -0.24923 -0.24535 -0.24136 -0.23001 -0.22066 -0.09264 -0.08712 -0.06663 -0.05326 -0.03166 -0.00198 0.00992 0.02524 0.03833 0.04552 0.05328 0.05994 0.07094 0.08128 0.08507 0.09192 0.09690 0.10530 0.10692 0.11547 0.11680 0.12562 0.12766 0.13072 0.13663 0.14485 0.14795 0.15041 0.15303 0.15956 0.16097 0.16776 0.17236 0.17975 0.18884 0.19698 0.21305 0.21451 0.22231 0.23220 0.23368 0.23845 0.24196 0.24400 0.25067 0.25462 0.26069 0.26816 0.27300 0.27964 0.28338 0.29361 0.29695 0.30528 0.31103 0.32407 0.32966 0.33522 0.33994 0.34505 0.35668 0.36078 0.36872 0.38189 0.38816 0.39434 0.39730 0.40268 0.41916 0.42778 0.44689 0.44936 0.45913 0.46625 0.47372 0.47623 0.49514 0.49866 0.50572 0.51684 0.52338 0.52479 0.54103 0.55261 0.55822 0.59335 0.60597 0.61606 0.62025 0.62338 0.63293 0.65658 0.66810 0.68602 0.69878 0.70281 0.71415 0.72492 0.75083 0.76824 0.77310 0.79342 0.79678 0.80873 0.82367 0.83583 0.84098 0.84574 0.85884 0.86260 0.87762 0.88024 0.89912 0.92097 0.92407 0.93464 0.94404 0.94537 0.96213 0.98856 0.99210 1.01196 1.01816 1.02981 1.03770 1.04430 1.05774 1.07004 1.07768 1.09549 1.10749 1.14506 1.14924 1.15141 1.17373 1.18392 1.20050 1.23663 1.27357 1.28795 1.32473 1.36026 1.39648 1.48475 1.58747 1.63753 1.66301 1.68994 1.74596 1.83632 1.92792 5.11540 5.12599 5.20049 7.40646 22.25479 22.34768 22.35208 22.36185 22.42122 22.49928 22.50394 22.56083 22.58473 22.59188 22.60979 22.62787 22.63921 31.43066 31.45628 41.47846 41.49543 41.50430 41.52813 41.54102 41.55915 52.97416 191.65288 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 S F O O O O O O N N 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 0.157840 -0.164351 -0.296111 -0.279127 -0.260272 -0.236796 -0.218088 -0.175784 -0.178912 -0.408307 -0.065663 -0.054653 -0.509258 0.012598 -0.735773 0.231217 -0.192018 0.306544 0.190860 0.106365 0.003117 -0.755671 -0.704821 0.296405 0.279858 0.304613 0.248267 0.282779 0.311722 0.303586 0.312441 0.368263 0.251984 0.252141 0.252414 0.245275 0.256948 0.260367 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 S F O O O O O O N N C C C C C C C C C C C C C 0.157840 -0.164351 -0.296111 -0.279127 -0.260272 -0.236796 -0.218088 -0.175784 -0.178912 -0.040044 0.230742 0.225205 0.043622 0.295377 -0.120465 0.231217 0.120423 0.306544 0.190860 0.106365 0.003117 0.000869 0.057769 0.00000 -2.97733252e+00 4.51367814e-01 -2.40557060e-01 2.45912198e+02 -1.26115430e+01 2.11811439e+02 8.57480800e-01 -9.85483570e+00 1.23193163e+02 -4.3621 -0.3873 -0.0020 -0.0020 -0.0015 3.5813 8.2780 15.9119 20.9101 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6890 15.8878 20.8572 33.9505 38.9834 47.8918 60.9726 64.4474 73.8516 78.7149 99.0021 111.9567 142.9964 151.2910 177.4600 182.2086 191.7945 225.1489 247.0847 275.3621 292.7851 331.1333 351.0387 367.5893 381.8225 397.8565 418.8037 434.8687 456.0116 465.7719 506.3583 516.7527 549.9871 563.7802 576.6732 592.5867 602.7426 654.0238 682.8205 688.9613 705.9275 712.2967 724.2843 757.3349 771.6070 809.0250 830.5063 843.0736 884.9054 902.7443 919.8088 933.4018 946.7550 968.8883 991.3707 1008.6312 1012.4632 1042.5985 1042.9930 1067.2421 1082.8831 1109.5906 1126.1985 1133.3503 1159.9969 1188.5923 1193.4309 1198.1675 1235.1239 1248.8924 1264.4741 1279.1324 1299.9067 1309.0329 1311.8185 1332.3034 1354.1626 1361.6449 1365.7546 1378.4399 1384.8787 1415.1760 1416.7418 1445.6305 1452.4303 1454.7543 1455.1355 1458.2740 1621.7772 1638.5381 1641.6999 1661.2011 1665.2588 2995.6905 3004.7137 3007.7335 3029.6029 3055.9054 3060.1248 3080.8570 3088.7441 3097.4430 3120.5959 3126.8155 3144.7367 3149.7612 3198.6787 3523.2843 7.7125 8.1730 6.6287 7.4672 5.8743 2.0274 1.8873 2.4188 1.6519 2.7103 5.4535 5.3584 7.6109 4.6836 7.8168 6.6468 8.8301 6.3215 2.9685 6.4002 11.0241 5.1247 3.9507 7.7881 5.0506 4.9661 4.6593 3.3380 7.6139 9.0349 3.6030 3.4321 4.4272 3.2129 4.0394 5.1069 5.2833 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