Gaussian 09 GINC-KIMIK2020 CBGUSER 000290122 EM64L-G09RevD.01 12-Apr-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 312.2138999999998 0 1 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1029.inp" -scrdir="/scratch/" chk=000290122.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 000290122 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 32 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 18 19 19 21 21 21 22 22 22 10 18 12 13 11 30 14 34 15 39 17 20 13 16 17 17 20 35 11 13 23 12 24 14 25 26 15 27 28 29 19 31 21 32 33 20 22 36 37 38 40 41 42 1.81 1.832 1.4536 1.4357 1.4377 0.9804 1.4442 0.9791 1.4293 0.9892 1.2202 1.211 1.4974 1.4088 1.4312 1.4064 1.4469 1.0308 1.534 1.5388 1.1193 1.5496 1.1129 1.5428 1.1138 1.1228 1.5392 1.1123 1.1042 1.1089 1.3578 1.1033 1.5118 1.1057 1.1121 1.4683 1.4909 1.0995 1.0989 1.1008 1.0994 1.0988 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 10 12 11 14 15 13 13 16 17 17 20 1 1 1 11 11 13 3 3 3 10 10 12 2 2 2 11 11 14 2 2 2 8 8 10 4 4 4 12 12 15 5 5 5 14 14 28 8 8 19 6 6 8 1 1 1 21 21 32 16 16 20 7 7 9 18 18 18 36 36 37 19 19 19 40 40 41 1 2 3 4 5 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 13 30 34 39 16 17 17 20 35 35 11 13 23 13 23 23 10 12 24 12 24 24 11 14 25 14 25 25 8 10 26 10 26 26 12 15 27 15 27 27 14 28 29 28 29 29 19 31 31 8 9 9 21 32 33 32 33 33 20 22 22 9 19 19 36 37 38 37 38 38 40 41 42 41 42 42 101.83 111.5365 110.5776 110.333 109.2662 121.1183 117.335 121.4973 124.9849 117.0535 117.9609 108.9016 109.2273 110.5959 105.8131 109.6413 112.502 105.0578 107.9684 109.7274 105.3576 115.1841 113.0122 107.4571 105.0152 105.7608 113.2817 112.6551 111.9663 107.0401 108.0568 105.2106 111.023 108.5495 116.4241 104.8099 107.3805 110.2155 111.5643 110.6951 111.8845 110.2811 108.9562 103.8214 111.7554 111.9653 109.7405 121.5661 115.5452 122.8815 120.8387 123.2471 115.89 105.9183 109.699 110.5713 111.8358 111.6521 107.1955 121.4892 121.8639 116.6469 116.4145 129.0779 114.5049 112.4191 112.6388 110.5488 107.4939 106.5732 106.8178 111.545 111.7735 111.5225 107.9749 106.7805 106.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 18 18 18 10 10 10 13 13 13 12 12 12 30 30 30 34 34 34 39 39 39 16 16 16 17 17 17 13 13 17 17 13 13 16 16 20 20 35 35 17 17 35 35 1 1 1 13 13 13 23 23 23 1 1 1 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 2 2 2 11 11 11 25 25 25 4 4 4 12 12 12 27 27 27 8 8 31 31 1 1 1 32 32 32 33 33 33 16 16 22 22 16 16 16 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 10 10 10 18 18 18 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 11 13 23 21 32 33 11 14 25 8 10 26 10 12 24 12 15 27 14 28 29 2 10 26 2 10 26 19 31 19 31 6 9 6 9 6 8 6 8 7 19 7 19 3 12 24 3 12 24 3 12 24 2 8 26 2 8 26 2 8 26 2 14 25 2 14 25 2 14 25 4 15 27 4 15 27 4 15 27 5 28 29 5 28 29 5 28 29 20 22 20 22 36 37 38 36 37 38 36 37 38 7 9 7 9 40 41 42 40 41 42 172.7065 -72.1763 52.1611 170.2494 -68.8912 49.128 -3.3079 117.5783 -123.8591 114.3071 -5.3346 -130.3431 154.502 -93.4384 30.1271 155.6867 -85.5546 36.5501 49.0055 -74.0005 169.1095 -47.5852 70.1317 -160.6828 129.8957 -112.3873 16.7981 175.5147 -5.4295 -1.8608 177.195 6.7868 -174.9463 -175.7424 2.5245 177.369 -0.8517 -2.9555 178.8238 179.1542 -1.3838 -0.5187 178.9433 -142.1078 103.9898 -21.2595 100.5855 -13.3169 -138.5662 -20.9766 -134.879 99.8717 -105.3123 137.5908 12.7324 11.7754 -105.3215 129.8201 131.4758 14.3789 -110.4795 -101.3679 143.1027 14.7233 10.4896 -105.0398 126.5807 137.08 21.5506 -106.8289 -160.1355 83.9693 -41.3219 -43.164 -159.0592 75.6496 85.57 -30.3252 -155.6164 -52.2339 69.1214 -167.3 62.078 -176.5667 -52.9881 -173.2938 -51.9384 71.6401 -0.6285 179.4322 -179.6141 0.4466 -61.1772 60.4499 179.8641 179.3578 -59.0151 60.3991 59.2433 -179.1297 -59.7154 -178.4765 2.1443 1.4659 -177.9134 63.2008 -57.7949 -177.5007 -116.7413 122.263 2.5572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13528 LenP2D= 41888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.44D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00137 0.00195 0.00299 0.00343 0.00426 0.00471 0.00618 0.00823 0.00898 0.01107 0.01221 0.01292 0.01356 0.01529 0.01540 0.01693 0.01963 0.02270 0.03287 0.03402 0.03856 0.04119 0.04265 0.04429 0.04740 0.05132 0.05389 0.05475 0.05569 0.05600 0.05703 0.05817 0.05837 0.06047 0.06078 0.06533 0.06881 0.06943 0.07378 0.07536 0.07632 0.07822 0.08822 0.10411 0.11069 0.11475 0.13528 0.13870 0.14279 0.15165 0.15570 0.15821 0.15875 0.15952 0.15990 0.16007 0.16054 0.16106 0.16202 0.16468 0.16756 0.16939 0.17808 0.18786 0.19195 0.20024 0.20810 0.21790 0.22325 0.22717 0.23192 0.24468 0.24663 0.25126 0.25201 0.25708 0.25851 0.26807 0.28247 0.28579 0.29271 0.29781 0.30916 0.31222 0.31453 0.31678 0.31983 0.32332 0.32422 0.32694 0.32894 0.33036 0.33109 0.33214 0.33365 0.33502 0.33609 0.33738 0.33749 0.33811 0.33934 0.34389 0.35322 0.36290 0.36632 0.38306 0.39310 0.40433 0.41157 0.41529 0.42613 0.42792 0.44227 0.49644 0.51175 0.51500 0.51947 0.87206 0.92478 RFO step: Lambda=-5.13330581D-08. 1 2 0.00092885 0.00000056 0.00000042 0.00000007 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 A76 A77 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 D111 3.58380 3.60551 2.79885 2.79667 2.79285 1.87186 2.81448 1.86953 2.76702 1.88096 2.39254 2.39070 2.78819 2.64882 2.67606 2.64183 2.70115 1.93721 2.91772 2.95125 2.08191 2.91634 2.08599 2.91858 2.08814 2.08328 2.91104 2.09543 2.10051 2.08279 2.59733 2.06867 2.89961 2.08637 2.08508 2.77944 2.85083 2.08701 2.08725 2.08877 2.08864 2.08439 2.08817 1.72665 1.90344 1.90262 1.91366 1.84937 2.09829 2.05301 2.13111 2.23581 2.01763 2.02973 1.91737 1.95754 1.87946 1.83819 1.91702 1.95431 1.84529 1.94082 1.93058 1.81687 1.97873 1.94670 1.83875 1.90794 1.86005 1.98790 1.96229 1.90120 1.88437 1.86309 1.91313 2.00079 1.84624 1.95468 1.84818 1.88974 1.93247 1.94674 1.91051 1.93447 1.91891 1.93714 1.85929 1.91739 1.92503 1.90537 2.14914 1.99779 2.13620 2.15469 2.14596 1.98241 1.90037 1.86608 1.89326 1.94582 1.94697 1.90883 2.07369 2.15133 2.05815 2.09189 2.19731 1.99395 1.94341 1.94831 1.91169 1.89231 1.88107 1.88490 1.93189 1.94244 1.93332 1.89797 1.85602 1.89970 3.03588 -1.20929 0.94857 3.13390 -1.04483 1.01198 -0.47364 1.66927 -2.56175 2.36928 0.20985 -1.91066 3.08646 -1.23541 0.93777 2.64388 -1.54947 0.57456 0.81850 -1.30653 2.90438 -0.96146 1.11225 -3.00842 2.13861 -2.07086 0.09165 3.08608 -0.06690 -0.01209 3.11812 0.08068 -3.07796 -3.10327 0.02128 3.11273 -0.01192 -0.02301 3.13553 -3.14031 -0.00670 -0.00461 3.12900 -2.53543 1.70110 -0.41760 1.63626 -0.41039 -2.52909 -0.47120 -2.51785 1.64663 -1.94909 2.24846 0.14487 0.13592 -1.94971 2.22988 2.21875 0.13312 -1.97048 -1.43708 2.75533 0.58191 0.54216 -1.54861 2.56115 2.68205 0.59128 -1.58215 -3.04443 1.18671 -0.96059 -0.99318 -3.04522 1.09066 1.21264 -0.83941 -2.98671 -0.85951 1.27725 -2.90482 1.16731 -2.97912 -0.87800 -2.98231 -0.84555 1.25557 -0.00857 3.13890 -3.13789 0.00958 -1.07947 1.03814 3.12485 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0.00017 0.00011 0.00013 0.00030 0.00028 0.00028 0.00040 0.00043 0.00039 -0.00046 -0.00047 -0.00049 0.00037 0.00046 0.00045 0.00105 0.00107 0.00109 -0.00003 -0.00005 -0.00007 0.00008 0.00021 0.00004 0.00000 0.00013 -0.00004 -0.00025 -0.00006 -0.00016 0.00003 0.00020 0.00023 0.00012 0.00015 0.00006 0.00003 -0.00005 -0.00009 -0.00003 -0.00019 0.00008 -0.00007 -0.00005 -0.00014 -0.00010 -0.00005 -0.00013 -0.00010 0.00003 -0.00006 -0.00002 0.00037 0.00020 0.00042 0.00037 0.00020 0.00042 0.00030 0.00014 0.00036 -0.00024 -0.00029 -0.00030 -0.00014 -0.00020 -0.00020 -0.00022 -0.00027 -0.00028 0.00006 0.00013 -0.00004 0.00011 0.00018 0.00001 0.00013 0.00020 0.00003 -0.00017 -0.00014 -0.00025 -0.00029 -0.00025 -0.00037 -0.00012 -0.00008 -0.00020 -0.00002 -0.00009 -0.00022 -0.00030 0.00030 0.00026 0.00028 0.00028 0.00024 0.00026 0.00030 0.00026 0.00029 0.00001 0.00017 0.00008 0.00024 0.00009 0.00004 0.00027 0.00002 -0.00004 0.00019 -0.00004 -0.00003 -0.00002 -0.00023 0.00018 0.00004 -0.00005 0.00003 0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00005 0.00004 -0.00004 0.00007 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00007 0.00005 0.00003 -0.00006 -0.00004 -0.00002 -0.00010 0.00016 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00004 0.00009 -0.00006 -0.00007 -0.00004 0.00000 0.00013 -0.00004 -0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00002 -0.00015 0.00009 0.00007 0.00017 0.00006 0.00009 -0.00009 -0.00012 -0.00009 -0.00014 0.00011 -0.00006 0.00004 -0.00002 0.00006 0.00004 0.00010 0.00007 -0.00001 -0.00009 -0.00011 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00012 -0.00008 0.00010 -0.00010 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00014 0.00002 0.00000 -0.00001 0.00012 0.00018 -0.00009 -0.00007 0.00010 0.00016 -0.00027 0.00004 0.00001 0.00005 0.00066 0.00055 0.00050 -0.00013 -0.00031 -0.00023 0.00015 0.00013 0.00015 0.00195 0.00199 0.00196 0.00247 0.00250 0.00261 -0.00008 -0.00015 -0.00013 -0.00059 -0.00045 -0.00071 -0.00087 -0.00073 -0.00099 -0.00037 -0.00007 -0.00007 0.00023 0.00042 0.00042 0.00013 0.00013 0.00004 0.00004 -0.00012 -0.00012 -0.00021 -0.00024 -0.00005 -0.00008 0.00018 0.00004 0.00014 0.00015 0.00000 0.00011 0.00027 0.00012 0.00023 -0.00010 -0.00030 0.00000 -0.00007 -0.00027 0.00002 -0.00022 -0.00042 -0.00012 0.00004 0.00011 0.00006 0.00009 0.00016 0.00011 0.00004 0.00012 0.00007 0.00030 0.00022 0.00014 0.00021 0.00013 0.00005 0.00027 0.00020 0.00011 -0.00029 -0.00015 -0.00035 -0.00037 -0.00023 -0.00043 -0.00033 -0.00019 -0.00039 -0.00015 -0.00028 -0.00047 -0.00061 0.00061 0.00053 0.00060 0.00066 0.00058 0.00065 0.00078 0.00070 0.00077 0.00025 0.00028 0.00038 0.00041 0.00031 0.00013 0.00058 0.00018 0.00000 0.00044 3.58376 3.60548 2.79883 2.79644 2.79303 1.87190 2.81443 1.86957 2.76705 1.88096 2.39259 2.39066 2.78819 2.64876 2.67610 2.64178 2.70122 1.93721 2.91767 2.95131 2.08190 2.91630 2.08598 2.91858 2.08813 2.08327 2.91107 2.09546 2.10054 2.08276 2.59732 2.06870 2.89962 2.08640 2.08505 2.77949 2.85080 2.08703 2.08723 2.08877 2.08858 2.08444 2.08820 1.72659 1.90340 1.90260 1.91356 1.84953 2.09826 2.05303 2.13110 2.23581 2.01766 2.02970 1.91740 1.95758 1.87955 1.83813 1.91695 1.95427 1.84529 1.94095 1.93054 1.81685 1.97874 1.94662 1.83874 1.90796 1.86003 1.98775 1.96238 1.90127 1.88454 1.86315 1.91322 2.00070 1.84613 1.95459 1.84804 1.88985 1.93241 1.94678 1.91049 1.93453 1.91895 1.93724 1.85936 1.91738 1.92494 1.90527 2.14917 1.99781 2.13615 2.15468 2.14596 1.98241 1.90032 1.86610 1.89338 1.94574 1.94707 1.90873 2.07368 2.15135 2.05814 2.09188 2.19734 1.99394 1.94343 1.94816 1.91171 1.89231 1.88106 1.88502 1.93207 1.94235 1.93325 1.89806 1.85618 1.89944 3.03591 -1.20929 0.94862 3.13456 -1.04428 1.01248 -0.47378 1.66895 -2.56198 2.36943 0.20997 -1.91051 3.08840 -1.23342 0.93972 2.64636 -1.54697 0.57716 0.81842 -1.30668 2.90425 -0.96205 1.11180 -3.00913 2.13774 -2.07159 0.09066 3.08571 -0.06697 -0.01216 3.11835 0.08110 -3.07754 -3.10314 0.02141 3.11277 -0.01188 -0.02313 3.13541 -3.14052 -0.00695 -0.00466 3.12892 -2.53525 1.70114 -0.41746 1.63641 -0.41039 -2.52898 -0.47094 -2.51773 1.64686 -1.94919 2.24817 0.14486 0.13584 -1.94999 2.22990 2.21853 0.13270 -1.97060 -1.43704 2.75544 0.58197 0.54225 -1.54845 2.56127 2.68210 0.59140 -1.58208 -3.04413 1.18694 -0.96045 -0.99297 -3.04509 1.09071 1.21291 -0.83921 -2.98660 -0.85980 1.27709 -2.90517 1.16694 -2.97935 -0.87843 -2.98264 -0.84574 1.25518 -0.00872 3.13862 -3.13836 0.00897 -1.07886 1.03867 3.12545 -3.13345 -1.01592 1.07086 1.01019 3.12772 -1.06869 -3.13300 0.01718 0.00317 -3.12984 2.08843 -0.02458 -2.14015 -1.04747 3.12270 1.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.004104 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120035e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 18 19 19 21 21 21 22 22 22 10 18 12 13 11 30 14 34 15 39 17 20 13 16 17 17 20 35 11 13 23 12 24 14 25 26 15 27 28 29 19 31 21 32 33 20 22 36 37 38 40 41 42 1.8965 1.908 1.4811 1.4799 1.4779 0.9905 1.4894 0.9893 1.4642 0.9954 1.2661 1.2651 1.4754 1.4017 1.4161 1.398 1.4294 1.0251 1.544 1.5617 1.1017 1.5433 1.1039 1.5444 1.105 1.1024 1.5405 1.1089 1.1115 1.1022 1.3744 1.0947 1.5344 1.1041 1.1034 1.4708 1.5086 1.1044 1.1045 1.1053 1.1053 1.103 1.105 -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 A76 A77 10 12 11 14 15 13 13 16 17 17 20 1 1 1 11 11 13 3 3 3 10 10 12 2 2 2 11 11 14 2 2 2 8 8 10 4 4 4 12 12 15 5 5 5 14 14 28 8 8 19 6 6 8 1 1 1 21 21 32 16 16 20 7 7 9 18 18 18 36 36 37 19 19 19 40 40 41 1 2 3 4 5 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 13 30 34 39 16 17 17 20 35 35 11 13 23 13 23 23 10 12 24 12 24 24 11 14 25 14 25 25 8 10 26 10 26 26 12 15 27 15 27 27 14 28 29 28 29 29 19 31 31 8 9 9 21 32 33 32 33 33 20 22 22 9 19 19 36 37 38 37 38 38 40 41 42 41 42 42 98.9298 109.0592 109.0121 109.6444 105.961 120.2232 117.6287 122.1035 128.1027 115.6018 116.2947 109.8571 112.1587 107.6853 105.3207 109.8371 111.9737 105.7271 111.2008 110.614 104.0989 113.3729 111.5378 105.3524 109.3171 106.5728 113.8985 112.4311 108.9306 107.9667 106.7473 109.6145 114.637 105.7818 111.9948 105.8928 108.2739 110.7225 111.5402 109.4639 110.8371 109.9456 110.9901 106.5293 109.8584 110.2959 109.1698 123.1366 114.465 122.3951 123.4544 122.9546 113.5835 108.8832 106.9185 108.476 111.4873 111.5531 109.3677 118.8138 123.262 117.9233 119.8563 125.8968 114.2451 111.349 111.6297 109.5317 108.4211 107.7776 107.997 110.6892 111.2936 110.7712 108.7455 106.3422 108.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 18 18 18 10 10 10 13 13 13 12 12 12 30 30 30 34 34 34 39 39 39 16 16 16 17 17 17 13 13 17 17 13 13 16 16 20 20 35 35 17 17 35 35 1 1 1 13 13 13 23 23 23 1 1 1 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 2 2 2 11 11 11 25 25 25 4 4 4 12 12 12 27 27 27 8 8 31 31 1 1 1 32 32 32 33 33 33 16 16 22 22 16 16 16 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 18 18 18 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 11 13 23 21 32 33 11 14 25 8 10 26 10 12 24 12 15 27 14 28 29 2 10 26 2 10 26 19 31 19 31 6 9 6 9 6 8 6 8 7 19 7 19 3 12 24 3 12 24 3 12 24 2 8 26 2 8 26 2 8 26 2 14 25 2 14 25 2 14 25 4 15 27 4 15 27 4 15 27 5 28 29 5 28 29 5 28 29 20 22 20 22 36 37 38 36 37 38 36 37 38 7 9 7 9 40 41 42 40 41 173.9429 -69.2874 54.3488 179.5594 -59.8642 57.9823 -27.1377 95.6419 -146.7776 135.7498 12.0233 -109.4729 176.8409 -70.7839 53.73 151.4833 -88.7784 32.9197 46.8966 -74.8584 166.4086 -55.0876 63.7272 -172.3697 122.5335 -118.6517 5.2514 176.8193 -3.833 -0.6925 178.6551 4.6226 -176.354 -177.804 1.2194 178.3462 -0.6828 -1.3182 179.6528 -179.9264 -0.3842 -0.2639 179.2783 -145.2695 97.4661 -23.9265 93.7509 -23.5135 -144.9061 -26.9978 -144.2622 94.3452 -111.6746 128.8275 8.3004 7.7875 -111.7104 127.7625 127.125 7.6271 -112.9 -82.3386 157.8688 33.3408 31.0637 -88.7289 146.7432 153.6703 33.8777 -90.6503 -174.4328 67.9937 -55.0377 -56.9049 -174.4784 62.4901 69.479 -48.0945 -171.1259 -49.2462 73.1808 -166.4337 66.8817 -170.6913 -50.3058 -170.8737 -48.4467 71.9388 -0.491 179.8457 -179.7879 0.5489 -61.8491 59.4811 179.0407 -179.5714 -58.2411 61.3185 57.8348 179.1651 -61.2753 -179.5218 0.9683 0.1595 -179.3504 119.6404 -1.4159 -122.6547 -60.0256 178.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2138999999998 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559783 0.000000 3.851198 3.231401 0.000000 4.140404 3.584092 3.726263 0.000000 6.220217 3.860543 4.699368 2.741404 0.000000 4.282399 3.909970 5.546161 7.054905 7.764628 0.000000 7.807683 6.109626 6.600871 9.373883 9.111708 4.574985 0.000000 3.942331 2.358705 3.554093 5.591765 6.000834 2.308140 4.068042 0.000000 5.892670 4.603359 5.664898 7.989766 8.156488 2.312623 2.262470 2.404992 0.000000 1.810024 2.408060 2.359280 3.911787 5.398061 3.723818 6.360209 2.502673 4.704968 0.000000 2.725509 2.421972 1.437707 2.729347 4.213684 5.064609 7.080180 3.382678 5.732240 1.534034 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3.914939 6.447060 2.556776 4.751137 0.000000 2.823069 2.405322 1.477913 2.911861 4.400689 5.212785 7.256137 3.489212 5.817060 1.543990 0.000000 3.562359 1.481087 2.493095 2.421422 3.033481 5.142933 7.371173 3.548846 5.855978 2.434426 1.543260 0.000000 2.875729 1.479936 3.182668 4.414939 5.093553 2.811109 5.587730 1.475445 3.710383 1.561737 2.469243 2.411503 0.000000 3.582237 2.468257 3.847774 1.489361 2.460877 5.672946 8.603315 4.623915 6.855058 3.258796 2.588076 1.544444 3.257097 0.000000 4.978632 3.043952 4.999795 2.455606 1.464245 6.262642 9.099013 5.371343 7.406431 4.587123 3.943353 2.550557 4.167416 1.540456 0.000000 4.923964 2.907503 3.241375 6.193464 6.415054 3.634021 3.637935 1.401693 2.722104 3.159194 3.661707 3.839377 2.494742 5.202270 5.923519 0.000000 4.650926 3.486661 5.026883 6.871337 7.184852 1.266077 3.655857 1.416111 1.397995 3.611562 4.772651 4.770277 2.473899 5.621529 6.245828 2.465751 0.000000 1.907954 4.710358 5.189324 5.857112 7.585319 3.596507 7.243656 3.995469 5.210554 2.891399 4.299727 5.006040 3.384363 5.188244 6.415691 5.068340 4.062623 0.000000 6.161930 4.181559 4.375684 7.544776 7.588780 4.171780 2.438402 2.441332 2.435794 4.458804 4.990142 5.169870 3.776927 6.543320 7.163777 1.374447 2.906052 6.042239 0.000000 6.669496 4.945747 5.636196 8.494895 8.505160 3.687290 1.265105 2.851886 1.429387 5.207295 6.028864 6.139534 4.325977 7.357739 7.908280 2.449706 2.542381 6.157785 1.470819 0.000000 2.808851 6.016727 6.554540 6.620378 8.519206 4.676118 8.575275 5.469583 6.499422 4.282719 5.551916 6.207888 4.786884 6.090449 7.267424 6.592167 5.377907 1.534405 7.538825 7.546666 0.000000 7.300497 5.207730 4.780522 8.308288 8.232865 5.679997 2.935263 3.839217 3.819779 5.500790 5.736950 5.977585 5.029353 7.458758 8.046402 2.537605 4.414442 7.323193 1.508593 2.552902 8.835062 0.000000 2.465716 3.249908 2.417788 4.876358 6.354652 4.081683 6.006209 2.613316 4.531159 1.101700 2.179935 3.330743 2.222694 4.315222 5.638969 2.942208 3.607300 2.955572 4.070672 4.832910 4.407156 5.019957 0.000000 2.792946 3.346846 2.133418 2.460205 4.557543 6.047769 8.298037 4.514837 6.824616 2.225913 1.103859 2.202487 3.395132 2.695760 4.160193 4.731558 5.732160 4.522219 6.041414 7.075397 5.565446 6.733647 2.794541 0.000000 4.621899 2.085248 2.614798 2.726599 2.609809 5.957026 7.623870 4.155582 6.370843 3.365118 2.214511 1.104997 3.279217 2.171095 2.690461 4.128111 5.438558 6.069259 5.345673 6.451818 7.299721 5.918750 4.104571 2.781886 0.000000 2.795054 2.121535 4.212387 4.713213 5.392201 2.249121 5.966662 2.068101 3.825557 2.223507 3.286838 3.074613 1.102422 3.454292 4.234747 3.360648 2.441979 2.999170 4.504266 4.748518 4.226501 5.874798 2.932319 4.037561 4.028562 0.000000 2.857888 2.674035 4.276444 2.148602 3.422201 5.092011 8.535485 4.457544 6.588652 3.009728 2.858019 2.180863 3.000590 1.108855 2.194945 5.294971 5.258958 4.355292 6.639081 7.280693 5.125917 7.717676 4.105503 2.941549 3.083635 2.884624 0.000000 5.312870 3.965305 5.945407 2.815296 2.132030 6.758034 9.965287 6.181249 8.145822 5.284198 4.762670 3.506648 4.908535 2.184456 1.111543 6.872612 6.923308 6.723347 8.122308 8.772386 7.366358 9.077559 6.373592 4.823754 3.757503 4.768503 2.465194 0.000000 5.219483 2.653812 5.161747 3.409111 2.068107 5.646857 8.375333 4.867049 6.704734 4.630375 4.216937 2.726641 3.846328 2.183031 1.102164 5.454312 5.616206 6.405513 6.600925 7.229060 7.341842 7.536890 5.644702 4.682399 2.868921 3.849929 2.616815 1.804125 0.000000 4.732589 3.624185 0.990547 3.970106 4.930145 6.672973 7.498343 4.518653 6.641670 3.284766 2.029586 2.761108 4.011897 4.017183 5.052958 4.014046 5.924743 6.073444 5.069252 6.408645 7.380372 5.267848 3.378541 2.364836 2.530790 5.022994 4.645354 6.013780 5.328795 0.000000 4.799656 2.683564 2.283308 5.534847 5.824075 4.466887 4.584763 2.105712 3.812937 2.911369 2.965971 3.233546 2.613712 4.723634 5.512907 1.094694 3.409025 5.319704 2.167868 3.467780 6.844285 2.808674 2.753370 4.013271 3.360342 3.663109 4.998034 6.524336 5.197208 2.965327 0.000000 2.466832 5.083743 5.022842 6.386330 8.158926 3.904575 6.871422 4.007594 5.067680 3.001215 4.417245 5.365165 3.688552 5.798803 7.102726 4.862442 4.118425 1.104059 5.707691 5.850449 2.194176 6.883754 2.649128 4.670747 6.355381 3.573614 5.101589 7.525151 7.087269 5.938527 5.117056 0.000000 2.488378 4.318877 5.359363 6.070954 7.424854 2.550020 6.552648 3.396471 4.384598 3.006466 4.490728 4.924370 2.950990 5.153065 6.197763 4.630799 3.196352 1.103376 5.536291 5.479011 2.194481 6.926012 3.173180 4.928518 5.972430 2.343750 4.313847 6.527349 6.005653 6.278786 5.061254 1.801211 0.000000 4.058995 4.432222 4.870255 0.989315 3.364474 7.300642 10.430947 6.377135 8.649885 4.420419 3.614041 3.247497 4.947146 2.046370 2.874478 6.935865 7.365821 5.889759 8.303819 9.171193 6.432153 9.147000 5.370611 3.021922 3.680746 5.065305 2.285738 2.857235 3.875432 4.836456 6.348983 6.514759 6.174167 0.000000 6.562040 5.404922 6.769442 8.914774 9.022810 2.533537 2.519618 3.276408 1.025129 5.581399 6.735916 6.745978 4.522516 7.639004 8.134454 3.747227 2.060055 5.614905 3.360899 2.095772 6.753416 4.636607 5.369581 7.715062 7.301489 4.443046 7.283861 8.799363 7.385919 7.648198 4.837738 5.501709 4.713968 9.419927 0.000000 3.014552 6.015008 6.947819 6.398412 8.193545 4.822160 9.082629 5.786648 6.885585 4.618824 5.780508 6.199023 4.941159 5.830612 6.865577 7.011259 5.670463 2.192699 8.027009 8.020885 1.104400 9.378655 4.978358 5.763013 7.302975 4.213201 4.779294 6.815207 6.951672 7.725606 7.252439 3.115528 2.543875 6.099962 7.112231 0.000000 2.996546 6.584623 6.694664 6.694693 8.859853 5.656991 9.319902 6.167347 7.342617 4.617312 5.724600 6.553313 5.414320 6.404539 7.687316 7.169729 6.238847 2.196314 8.150440 8.283234 1.104525 9.352492 4.666497 5.544773 7.618242 5.001492 5.496004 7.769681 7.900110 7.454251 7.294737 2.550043 3.118065 6.439573 7.660057 1.791817 0.000000 3.802958 6.738967 7.332444 7.672648 9.458923 4.747458 8.522370 5.863371 6.501242 5.060901 6.436611 7.090347 5.416100 7.057973 8.180378 6.992817 5.529172 2.170301 7.785910 7.602928 1.105329 9.104411 5.045228 6.540462 8.175557 4.809256 6.089304 8.289212 8.157446 8.208482 7.381227 2.538081 2.538419 7.511325 6.602100 1.785184 1.787775 0.000000 5.957470 4.230827 5.068886 2.225541 0.995363 7.901238 10.209919 6.589689 8.770992 5.457254 4.304575 3.178255 5.436261 2.498406 1.984014 6.812883 7.693551 7.657819 8.038340 9.034255 8.531799 8.634689 6.390702 4.228356 2.769761 5.784025 3.498519 2.457027 2.864740 4.737957 6.120559 8.201082 7.640125 2.798386 9.606872 8.231202 8.750170 9.528719 0.000000 8.157017 5.689549 5.611106 8.916696 8.514460 6.160056 2.932021 4.472215 4.173826 6.345978 6.522755 6.550648 5.684226 7.998156 8.400967 3.256277 4.913042 8.184244 2.162321 2.848208 9.690816 1.105262 5.975517 7.551367 6.388227 6.469093 8.307245 9.436604 7.794689 6.017569 3.568768 7.818206 7.691167 9.780441 4.881814 10.170077 10.270857 9.942600 9.002805 0.000000 7.138942 5.008844 4.104008 7.759312 7.722238 6.180995 4.018650 4.066473 4.603489 5.277918 5.237264 5.530877 5.007985 7.061282 7.684636 2.665898 4.934755 7.425011 2.168187 3.487832 8.953382 1.103010 4.825747 6.171465 5.339543 5.977379 7.443599 8.753376 7.290597 4.442105 2.478907 6.992144 7.148220 8.640266 5.507647 9.489138 9.377025 9.337956 8.039295 1.794937 0.000000 7.758476 6.095356 5.379853 9.102677 9.227171 6.141994 2.904558 4.483850 4.158314 6.042892 6.393071 6.824220 5.725807 8.306579 9.000442 3.273392 4.906113 7.606059 2.163164 2.832804 9.078443 1.105013 5.391486 7.332119 6.832181 6.537222 8.500554 10.016510 8.524725 5.897653 3.592671 7.027564 7.267978 9.912886 4.857804 9.723599 9.551413 9.256380 9.581235 1.769169 1.795851 0.000000 0.3173379 0.1728007 0.1360564 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 257 257 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13478 LenP2D= 41643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.49D-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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1464.37294373574 -1464.10348921431 0.269454521426 -1464.68583870220 -0.582349487892 -1464.75968273517 -0.073844032967 -1464.87527693341 -0.115594198242 -1464.88481397868 -0.009537045269 -1464.88610586896 -0.001291890283 -1464.88638657683 -0.000280707864 -1464.88640953542 -0.000022958588 -1464.88631678992 0.000092745492 -1464.88631722239 -0.000000432469 -1464.88631733364 -0.000000111250 -1464.88631784719 -0.000000513548 -1464.88631794234 -0.000000095150 -1464.88631794560 -0.000000003263 -1464.88631794605 -0.000000000441 -1464.88631794609 -0.000000000048 -1464.88631794611 -0.000000000015 -1464.88631795 18 1.460014102238e+03 -7.726675724434e+03 2.660130466137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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. 2.66744581e+00 -1.44075796e-01 4.88009868e-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 42 16 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 1 1 1 1 1 0.034964150 -0.003721377 0.000012157 -0.006193137 0.006146906 -0.011448995 -0.013437043 0.007009198 0.023532426 0.019298380 0.005337730 0.016276071 -0.003177729 0.020932558 0.013844898 0.017446965 -0.054966920 -0.035025566 -0.077521677 0.015721054 0.016696719 -0.014946330 -0.001122443 -0.000806036 0.018910809 0.010672933 0.003334942 -0.008893012 -0.000985115 0.004708604 0.001455464 0.007107817 -0.001765131 0.011209516 0.000141197 -0.009743500 -0.022152435 -0.000295090 -0.007851436 -0.006615354 0.002989071 -0.005581648 -0.009981204 -0.004210742 -0.012170435 0.017826831 -0.012105218 -0.011239419 -0.013030899 0.043373253 0.029145718 -0.020111376 -0.006744082 -0.001333201 -0.014533196 0.001782354 0.003784410 0.065226090 -0.025413678 -0.021725777 0.001713770 -0.016364222 -0.006008355 -0.007140881 0.011420232 0.007868846 0.005759787 0.003818642 -0.009378585 -0.006029416 -0.001896585 -0.007505189 0.009487450 -0.003741820 0.003166353 -0.005093121 0.001036916 0.017188555 -0.005467798 0.002374844 0.001038114 0.002794421 -0.006342643 -0.005247783 0.004233445 -0.006196256 -0.000890187 0.003038152 0.005241182 0.003437425 -0.005946871 -0.004298448 -0.001523610 0.001662691 0.000276967 0.000323388 0.004629457 -0.000152194 0.001565968 0.008382721 -0.001663093 -0.002122384 0.003750043 0.004086938 0.002524547 0.000431713 0.003044663 -0.002806068 0.003256702 0.000401796 0.003433181 -0.002427400 -0.002616596 0.000341661 0.002709586 -0.002654781 0.001055791 0.001374385 0.004115973 -0.000848459 0.002581270 0.000910481 0.003593790 0.000555077 -0.002451399 -0.001851798 0.077521677 0.014881878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.91838817290 -1464.91840650156 -0.000018328664 -1464.91840633562 0.000000165945 -1464.91840667061 -0.000000334993 -1464.91840670594 -0.000000035329 -1464.91840672296 -0.000000017019 -1464.91840672458 -0.000000001618 -1464.91840672465 -0.000000000069 -1464.91840672467 -0.000000000027 -1464.91840672 9 1.458996604656e+03 -7.677231429372e+03 2.635751334180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092967 -18.796126 -18.792308 -18.790909 -18.760625 -18.757373 -18.745975 -14.074333 -14.056456 -10.053505 -10.016431 -10.011150 -9.983501 -9.974967 -9.972993 -9.963192 -9.960140 -9.951374 -9.935574 -9.930407 -9.903294 -9.897125 -7.693857 -5.717329 -5.712732 -5.702603 -0.996763 -0.978503 -0.962204 -0.955864 -0.951620 -0.925532 -0.900303 -0.855752 -0.765399 -0.748410 -0.727928 -0.714468 -0.671626 -0.650979 -0.644784 -0.619928 -0.609590 -0.578608 -0.557976 -0.550783 -0.540409 -0.519387 -0.507798 -0.493475 -0.483779 -0.468080 -0.458692 -0.451839 -0.438332 -0.422262 -0.419981 -0.414385 -0.409475 -0.402230 -0.397187 -0.386531 -0.382171 -0.375605 -0.371663 -0.365654 -0.360505 -0.353880 -0.348001 -0.344627 -0.337908 -0.327459 -0.324382 -0.316740 -0.314273 -0.309363 -0.306564 -0.289456 -0.280930 -0.265938 -0.256602 -0.247991 -0.246430 -0.235424 -0.221622 -0.214989 -0.212237 -0.205499 -0.076389 -0.042153 -0.025825 -0.011768 0.001941 0.031851 0.043403 0.050141 0.057946 0.063620 0.069545 0.071089 0.086410 0.095583 0.098826 0.100945 0.103015 0.113753 0.120426 0.123173 0.129665 0.134583 0.139202 0.143359 0.151327 0.154570 0.157817 0.161069 0.164972 0.170122 0.172591 0.174858 0.179733 0.184507 0.189829 0.199381 0.203676 0.210059 0.215877 0.227730 0.231792 0.234696 0.240901 0.250074 0.254523 0.262886 0.263541 0.277608 0.286034 0.289815 0.296786 0.305282 0.309385 0.311068 0.315456 0.324038 0.326591 0.334713 0.343692 0.352433 0.356059 0.359495 0.375371 0.380211 0.384754 0.385946 0.394156 0.401673 0.408766 0.422193 0.432047 0.446082 0.452390 0.457889 0.462855 0.482999 0.496828 0.497981 0.507933 0.520428 0.530697 0.547683 0.552982 0.559098 0.580904 0.591034 0.604699 0.614776 0.625220 0.640778 0.658531 0.663948 0.691516 0.708807 0.724023 0.726988 0.748813 0.761640 0.766792 0.778866 0.781936 0.790248 0.802745 0.814357 0.827750 0.828878 0.835072 0.851293 0.858510 0.865317 0.876429 0.893131 0.902908 0.906904 0.916695 0.932076 0.938077 0.951326 0.978548 0.985977 1.010708 1.022030 1.024859 1.035164 1.050702 1.061575 1.067588 1.069356 1.073474 1.087367 1.107830 1.117607 1.130761 1.139419 1.161543 1.175420 1.198721 1.224772 1.230799 1.247429 1.258647 1.276900 1.289811 1.328111 1.366211 1.387232 1.442194 1.516921 1.610088 1.687782 1.702055 1.708642 1.767320 1.803171 5.156064 5.170679 5.294610 7.413724 22.310925 22.394659 22.403799 22.480666 22.514888 22.544381 22.570609 22.587037 22.617503 22.624131 22.625397 22.646482 22.738027 31.454643 31.477755 41.465737 41.481092 41.502887 41.544354 41.548750 41.559605 191.655234 121.096236 29.118917 29.116981 29.118037 29.118951 29.117529 29.117421 22.044310 22.043497 15.958610 15.956759 15.959262 15.958539 15.958794 15.957061 15.954154 15.956326 15.958675 15.957879 15.954319 15.957341 15.956310 18.392891 17.452824 17.459961 17.473404 2.199608 2.323806 2.481465 2.540880 2.596959 2.617502 2.273681 2.202058 1.731380 1.689917 1.756097 1.556001 1.714275 1.641572 1.924874 1.624736 1.657650 1.749451 1.607583 1.601651 1.595820 1.526385 1.502733 1.533915 1.607089 1.407379 1.494629 1.501118 1.371444 1.333270 1.470482 1.177993 1.576656 1.416030 1.651002 1.752961 1.731682 1.300162 1.409511 1.781378 1.545229 1.594050 1.378497 1.563554 1.440976 1.554438 1.348373 1.966779 1.944561 1.982823 1.796932 1.946012 2.044103 2.183100 2.281487 2.166769 2.303075 2.344419 2.237408 2.343678 1.890167 1.894100 1.880468 2.213177 1.981179 1.950432 1.842807 1.756119 1.993630 1.579518 1.743295 2.068687 1.610841 1.589473 1.864729 1.443476 1.315756 1.515525 1.821573 1.696564 1.679012 1.531795 1.903123 1.860286 1.525682 1.620832 1.703081 1.621861 1.205583 1.292299 1.438594 1.103846 1.534321 1.399639 1.278827 1.604040 1.697880 1.619872 1.711257 1.522941 1.913931 1.822874 1.660817 1.880867 1.794201 1.488180 1.255666 1.610648 1.559562 1.528723 1.492764 1.822732 1.839379 1.642630 1.778205 2.230147 1.816706 1.866166 2.133116 1.783507 2.111063 2.253087 1.903007 2.048105 1.723114 1.933790 1.661521 2.261811 2.303506 1.828544 2.372178 2.152840 2.071646 2.045059 2.228503 2.435614 2.195634 2.200820 2.156330 2.224205 2.710318 2.102398 2.132728 2.720462 2.095768 2.436514 2.444244 2.309034 2.320846 2.289862 2.486620 2.407326 2.522992 2.496994 2.557225 2.553512 2.439296 2.525639 2.495360 2.727208 2.691617 2.717425 2.693369 2.798458 2.866842 2.787452 2.914821 2.877762 2.781870 2.869417 2.858071 3.051842 2.647482 3.107997 2.773484 3.008042 3.024301 2.789152 2.929233 2.893379 2.812366 2.978184 2.837952 2.787698 2.798848 2.933036 2.790330 2.640229 2.838408 2.581369 2.639129 2.849142 2.753436 2.864223 2.960514 2.851253 3.012411 2.824698 2.945749 2.919849 2.827019 2.917528 2.752791 2.837908 2.963103 3.025835 3.198109 3.709518 3.299051 3.855613 4.794788 4.883072 5.162152 5.146772 4.830194 5.274043 13.868788 13.856181 13.868763 29.729538 57.402709 57.403573 57.411982 57.412841 57.406199 57.394305 57.406827 57.395470 57.392216 57.381928 57.384786 57.376092 57.399984 80.074942 80.074815 105.850243 105.851023 105.847935 105.843580 105.841985 105.843138 495.205062 1.458996604656D+03 PT16796.700S 2018-04-12T17:39:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S 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 H H H H H 0.217689 -0.244549 -0.459387 -0.473156 -0.417337 -0.256401 -0.212141 -0.187448 -0.426419 -0.560036 -0.170778 -0.078086 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22734 0.97796 1.00831 1.07028 0.87903 1.79464 1.78960 1.81058 0.21218 0.21252 0.20938 0.64253 0.58341 0.85073 0.55348 0.36357 0.91117 1.13243 0.85928 0.94780 0.93270 1.09657 1.03853 1.26285 0.30709 0.25204 0.42667 1.13235 0.85945 0.94339 0.92669 1.17033 1.12174 1.14463 0.43138 0.34260 0.39135 1.13235 0.85951 0.94099 0.92320 0.98830 1.24543 1.20228 0.24717 0.46712 0.47437 1.13237 0.85949 0.94778 0.90687 1.17605 1.05770 1.20089 0.37716 0.35944 0.40801 1.13251 0.85920 0.96980 0.86593 1.25703 1.06694 1.05972 0.41887 0.33565 0.32222 1.13253 0.85916 0.97518 0.85612 1.03265 1.16406 1.17565 0.21385 0.41534 0.41917 1.15917 0.83104 0.82638 0.69462 0.96984 1.07010 1.05851 0.10191 0.24500 0.21357 1.15920 0.83104 0.83203 0.73174 0.97249 1.07559 1.06715 0.10542 0.32604 0.30133 1.17438 0.81398 0.71083 0.77421 0.85292 0.84612 0.90100 0.14953 0.10657 0.21941 1.17444 0.81398 0.74059 0.58807 0.90310 0.84091 0.80133 0.18905 0.02562 0.05877 1.17446 0.81391 0.74695 0.55582 0.75212 0.95363 0.84265 0.01068 0.17138 0.05204 1.17450 0.81394 0.75031 0.55540 0.77546 0.78642 0.95388 0.00314 0.06463 0.16858 1.17448 0.81402 0.74727 0.56042 0.74014 0.94962 0.84927 0.03443 0.23553 0.08259 1.17440 0.81421 0.74288 0.61204 0.96891 0.73151 0.89014 0.25446 0.04724 0.10142 1.17440 0.81398 0.76579 0.49254 0.97240 0.81102 0.80469 0.03699 0.18036 0.15983 1.17444 0.81438 0.79300 0.12620 0.85181 0.83019 0.82585 0.12721 0.11815 0.11333 1.17436 0.81423 0.72078 0.76342 0.86275 0.81303 0.95309 0.13643 0.08578 0.25460 1.17431 0.81405 0.74812 0.41490 0.89754 0.85272 0.86139 -0.11556 0.07849 0.04611 1.17454 0.81398 0.79093 0.25855 0.87814 0.80675 0.80451 0.08161 0.15189 0.14734 1.17423 0.81439 0.72288 0.69086 0.91200 0.87288 0.92667 0.20140 0.14383 0.19977 1.17418 0.81434 0.72379 0.73327 0.93364 0.90442 0.89561 0.20257 0.19641 0.18686 0.50662 0.16375 0.50997 0.20298 0.51119 0.21254 0.50863 0.19790 0.51162 0.23813 0.51463 0.29114 0.51065 0.24427 0.48469 0.16270 0.50374 0.17811 0.51112 0.23680 0.50767 0.19087 0.48400 0.15178 0.48167 0.15947 0.50861 0.26202 0.50870 0.26462 0.50762 0.26151 0.48014 0.17016 0.50561 0.24799 0.51013 0.27375 0.50591 0.24983 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 42 S 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 H H H H H 0.162244 -0.255968 -0.463901 -0.480719 -0.425737 -0.287870 -0.243713 -0.170138 -0.402031 -0.548943 -0.135868 -0.073643 -0.046260 -0.187763 -0.337205 -0.211988 0.225457 -0.578451 0.227941 0.091759 -0.658904 -0.765084 0.329624 0.287050 0.276273 0.293466 0.250251 0.194231 0.245083 0.352618 0.318151 0.252085 0.301462 0.364223 0.358858 0.229368 0.226688 0.230861 0.349697 0.246407 0.216122 0.244264 0.00000 2.35272720e+00 -5.66458227e-01 7.77661549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9800 -1.4398 1.9766 6.4607 -144.2187 -140.0458 -138.3883 -2.9652 -0.3259 8.7733 -3.3344 0.8384 2.4960 -2.9652 -0.3259 8.7733 117.3122 -58.1096 -49.1415 -68.8297 11.5983 -61.6974 -40.9927 23.3041 31.9136 19.4378 -6566.9415 -3330.6480 -1267.2777 -54.0631 406.0014 -351.8298 144.1735 361.9056 18.4394 -1589.5291 -1190.2885 -783.6423 88.7602 214.2626 -69.8591 0 -1464.9184067 8.47E-9 2.29E-5 -2.4790572,0.6233401,1.8557171,-2.204517,-0.2422676,6.5227543 C01 [X(C13H20N2O6S1)] 2.3527272 -0.5664582 0.7776615 @ 0.000005302 0.000016452 0.000000457 -0.000024432 -0.000091286 0.000009723 -0.000007880 -0.000001100 0.000048225 -0.000022438 -0.000003573 0.000003315 -0.000000902 0.000002406 0.000005970 0.000016537 -0.000034854 -0.000024765 -0.000001735 0.000001850 -0.000000265 -0.000005722 -0.000008004 0.000034084 0.000019368 -0.000019435 -0.000008388 0.000027857 -0.000040968 0.000004244 -0.000005658 0.000000831 -0.000053227 0.000023234 0.000010648 0.000017793 0.000027365 0.000133065 -0.000047147 0.000006837 -0.000004778 -0.000004651 -0.000011466 0.000012266 -0.000019653 -0.000004649 -0.000037200 -0.000004786 -0.000038902 0.000024960 0.000033695 0.000004238 0.000016256 -0.000012574 0.000018253 0.000029750 0.000012339 -0.000006709 -0.000009210 0.000010974 0.000015460 -0.000021540 0.000012670 -0.000059583 0.000004661 -0.000065452 -0.000001573 0.000017073 -0.000001575 -0.000001313 0.000003100 -0.000006070 -0.000008156 -0.000000588 -0.000007197 -0.000004452 -0.000009597 0.000011488 -0.000003848 -0.000006580 0.000001407 -0.000007154 -0.000010259 -0.000010648 0.000003509 -0.000010932 -0.000003043 -0.000006799 0.000025580 -0.000012117 -0.000003002 0.000012492 -0.000009700 0.000000283 -0.000001553 0.000010593 -0.000000656 -0.000005874 0.000021636 -0.000000110 0.000009340 -0.000012838 0.000000403 -0.000007441 0.000005839 0.000008702 0.000002554 0.000005119 0.000002296 0.000015183 0.000010407 0.000004853 0.000004272 0.000002668 -0.000005621 0.000013163 -0.000011145 0.000015963 -0.000013262 0.000005651 0.000013471 -0.000008775 0.000020694 0.000018828 -0.000009088 0.000026249 312.2138999999998 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290122 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H20N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2138999999998 0 1 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30062.inp" -scrdir="/scratch/" chk=000290122-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 000290122 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 32 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000292 0.000072 0.087190 0.026561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2117.5650594741 268 620 268 88 88 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 42 42 42 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 0 312.2138999999998 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773686 0.000000 4.009725 3.084457 0.000000 4.017484 3.735673 4.063651 0.000000 6.030479 3.773035 5.150299 2.763682 0.000000 4.442597 3.906470 5.764806 6.959861 7.392483 0.000000 7.880989 6.172284 6.766763 9.742735 9.652971 4.672987 0.000000 4.025117 2.390449 3.642651 5.774482 6.158737 2.363277 4.113947 0.000000 5.926953 4.553436 5.777207 8.088613 8.220925 2.341574 2.333259 2.354542 0.000000 1.896465 2.441562 2.409391 3.941357 5.397053 3.914939 6.447060 2.556776 4.751137 0.000000 2.823068 2.405322 1.477913 2.911862 4.400689 5.212785 7.256137 3.489212 5.817059 1.543990 0.000000 3.562359 1.481087 2.493095 2.421423 3.033482 5.142933 7.371173 3.548846 5.855977 2.434426 1.543260 0.000000 2.875728 1.479936 3.182669 4.414939 5.093553 2.811110 5.587730 1.475445 3.710383 1.561737 2.469243 2.411503 0.000000 3.582237 2.468257 3.847774 1.489361 2.460878 5.672946 8.603316 4.623915 6.855058 3.258796 2.588076 1.544444 3.257098 0.000000 4.978632 3.043953 4.999796 2.455607 1.464245 6.262642 9.099013 5.371343 7.406431 4.587124 3.943354 2.550558 4.167416 1.540457 0.000000 4.923964 2.907504 3.241375 6.193464 6.415054 3.634021 3.637934 1.401694 2.722104 3.159195 3.661707 3.839377 2.494743 5.202270 5.923520 0.000000 4.650925 3.486661 5.026883 6.871338 7.184853 1.266076 3.655858 1.416111 1.397995 3.611563 4.772651 4.770277 2.473899 5.621529 6.245829 2.465751 0.000000 1.907954 4.710359 5.189325 5.857112 7.585320 3.596507 7.243657 3.995469 5.210554 2.891399 4.299727 5.006041 3.384364 5.188245 6.415692 5.068341 4.062623 0.000000 6.161929 4.181559 4.375684 7.544777 7.588780 4.171780 2.438402 2.441332 2.435794 4.458804 4.990142 5.169870 3.776927 6.543320 7.163777 1.374447 2.906053 6.042239 0.000000 6.669495 4.945747 5.636196 8.494895 8.505160 3.687291 1.265105 2.851886 1.429387 5.207295 6.028863 6.139533 4.325977 7.357739 7.908281 2.449705 2.542381 6.157785 1.470819 0.000000 2.808851 6.016727 6.554540 6.620377 8.519206 4.676118 8.575274 5.469583 6.499422 4.282718 5.551915 6.207888 4.786884 6.090449 7.267424 6.592167 5.377906 1.534405 7.538825 7.546665 0.000000 7.300497 5.207731 4.780523 8.308289 8.232865 5.679997 2.935262 3.839217 3.819779 5.500791 5.736950 5.977585 5.029353 7.458758 8.046403 2.537605 4.414443 7.323194 1.508594 2.552902 8.835062 0.000000 2.465716 3.249909 2.417789 4.876358 6.354652 4.081683 6.006209 2.613317 4.531159 1.101699 2.179934 3.330743 2.222694 4.315222 5.638969 2.942209 3.607300 2.955572 4.070672 4.832910 4.407155 5.019958 0.000000 2.792945 3.346846 2.133418 2.460205 4.557543 6.047769 8.298037 4.514837 6.824616 2.225913 1.103859 2.202486 3.395131 2.695760 4.160194 4.731558 5.732160 4.522218 6.041414 7.075396 5.565446 6.733648 2.794540 0.000000 4.621899 2.085247 2.614798 2.726599 2.609809 5.957025 7.623869 4.155582 6.370842 3.365118 2.214512 1.104997 3.279217 2.171094 2.690462 4.128111 5.438558 6.069259 5.345673 6.451818 7.299720 5.918750 4.104571 2.781886 0.000000 2.795054 2.121535 4.212388 4.713213 5.392201 2.249120 5.966661 2.068101 3.825557 2.223508 3.286838 3.074613 1.102423 3.454293 4.234748 3.360648 2.441978 2.999171 4.504265 4.748517 4.226501 5.874798 2.932319 4.037561 4.028562 0.000000 2.857887 2.674034 4.276444 2.148602 3.422202 5.092010 8.535485 4.457544 6.588651 3.009727 2.858019 2.180864 3.000589 1.108856 2.194946 5.294971 5.258958 4.355292 6.639080 7.280693 5.125916 7.717676 4.105502 2.941548 3.083635 2.884624 0.000000 5.312870 3.965304 5.945408 2.815296 2.132030 6.758034 9.965287 6.181249 8.145822 5.284198 4.762670 3.506649 4.908535 2.184456 1.111542 6.872613 6.923309 6.723348 8.122308 8.772386 7.366358 9.077559 6.373593 4.823754 3.757503 4.768504 2.465195 0.000000 5.219483 2.653811 5.161747 3.409112 2.068107 5.646857 8.375333 4.867049 6.704734 4.630376 4.216937 2.726641 3.846328 2.183031 1.102164 5.454312 5.616206 6.405513 6.600925 7.229060 7.341842 7.536890 5.644702 4.682398 2.868920 3.849929 2.616815 1.804125 0.000000 4.732589 3.624185 0.990547 3.970106 4.930145 6.672973 7.498343 4.518653 6.641670 3.284767 2.029586 2.761108 4.011897 4.017182 5.052958 4.014046 5.924743 6.073444 5.069252 6.408644 7.380372 5.267848 3.378541 2.364837 2.530790 5.022994 4.645354 6.013780 5.328795 0.000000 4.799655 2.683564 2.283308 5.534847 5.824075 4.466886 4.584763 2.105712 3.812937 2.911369 2.965971 3.233546 2.613712 4.723634 5.512908 1.094694 3.409025 5.319704 2.167868 3.467779 6.844285 2.808675 2.753370 4.013271 3.360342 3.663108 4.998033 6.524336 5.197208 2.965327 0.000000 2.466833 5.083744 5.022842 6.386330 8.158927 3.904575 6.871422 4.007594 5.067680 3.001215 4.417245 5.365165 3.688553 5.798804 7.102727 4.862443 4.118425 1.104059 5.707691 5.850448 2.194176 6.883754 2.649128 4.670747 6.355381 3.573615 5.101589 7.525151 7.087270 5.938527 5.117056 0.000000 2.488378 4.318878 5.359364 6.070955 7.424855 2.550019 6.552648 3.396471 4.384598 3.006466 4.490729 4.924370 2.950991 5.153066 6.197764 4.630799 3.196352 1.103377 5.536291 5.479011 2.194481 6.926012 3.173180 4.928518 5.972430 2.343751 4.313847 6.527349 6.005654 6.278787 5.061254 1.801212 0.000000 4.058995 4.432221 4.870255 0.989314 3.364474 7.300642 10.430947 6.377135 8.649885 4.420419 3.614041 3.247497 4.947146 2.046370 2.874478 6.935865 7.365821 5.889759 8.303819 9.171192 6.432153 9.147000 5.370611 3.021922 3.680746 5.065305 2.285738 2.857235 3.875432 4.836456 6.348983 6.514760 6.174167 0.000000 6.562039 5.404922 6.769442 8.914774 9.022810 2.533537 2.519618 3.276408 1.025129 5.581399 6.735915 6.745978 4.522516 7.639004 8.134454 3.747227 2.060054 5.614905 3.360899 2.095773 6.753416 4.636607 5.369581 7.715062 7.301488 4.443045 7.283861 8.799362 7.385919 7.648197 4.837738 5.501709 4.713968 9.419926 0.000000 3.014552 6.015008 6.947819 6.398412 8.193545 4.822160 9.082629 5.786647 6.885584 4.618824 5.780508 6.199023 4.941158 5.830613 6.865578 7.011259 5.670462 2.192698 8.027009 8.020884 1.104400 9.378655 4.978358 5.763012 7.302975 4.213201 4.779293 6.815208 6.951672 7.725606 7.252438 3.115528 2.543875 6.099962 7.112231 0.000000 2.996546 6.584623 6.694664 6.694693 8.859854 5.656991 9.319902 6.167346 7.342616 4.617311 5.724599 6.553313 5.414320 6.404539 7.687316 7.169730 6.238847 2.196313 8.150440 8.283233 1.104525 9.352492 4.666496 5.544772 7.618241 5.001492 5.496004 7.769681 7.900110 7.454251 7.294736 2.550043 3.118065 6.439573 7.660056 1.791817 0.000000 3.802958 6.738968 7.332445 7.672649 9.458924 4.747457 8.522370 5.863371 6.501241 5.060901 6.436612 7.090348 5.416100 7.057973 8.180379 6.992818 5.529172 2.170301 7.785910 7.602928 1.105329 9.104411 5.045227 6.540462 8.175557 4.809256 6.089304 8.289213 8.157446 8.208483 7.381227 2.538081 2.538419 7.511326 6.602100 1.785184 1.787775 0.000000 5.957470 4.230827 5.068886 2.225541 0.995363 7.901238 10.209919 6.589689 8.770992 5.457255 4.304575 3.178256 5.436261 2.498406 1.984014 6.812883 7.693552 7.657820 8.038340 9.034255 8.531798 8.634690 6.390702 4.228356 2.769761 5.784026 3.498520 2.457027 2.864740 4.737957 6.120559 8.201083 7.640126 2.798385 9.606872 8.231202 8.750170 9.528719 0.000000 8.157017 5.689549 5.611106 8.916697 8.514460 6.160057 2.932021 4.472216 4.173827 6.345979 6.522755 6.550648 5.684226 7.998156 8.400968 3.256277 4.913043 8.184244 2.162321 2.848209 9.690816 1.105263 5.975518 7.551367 6.388227 6.469093 8.307245 9.436604 7.794689 6.017568 3.568769 7.818206 7.691168 9.780441 4.881815 10.170077 10.270857 9.942601 9.002805 0.000000 7.138941 5.008845 4.104008 7.759312 7.722238 6.180996 4.018650 4.066474 4.603490 5.277918 5.237264 5.530876 5.007985 7.061282 7.684637 2.665898 4.934755 7.425012 2.168187 3.487832 8.953382 1.103011 4.825748 6.171465 5.339543 5.977380 7.443599 8.753376 7.290597 4.442104 2.478907 6.992144 7.148221 8.640265 5.507647 9.489138 9.377025 9.337957 8.039295 1.794937 0.000000 7.758475 6.095357 5.379853 9.102677 9.227171 6.141994 2.904558 4.483850 4.158314 6.042891 6.393070 6.824220 5.725806 8.306579 9.000443 3.273392 4.906113 7.606059 2.163164 2.832804 9.078443 1.105012 5.391487 7.332119 6.832180 6.537221 8.500553 10.016510 8.524725 5.897653 3.592671 7.027564 7.267978 9.912886 4.857804 9.723599 9.551412 9.256380 9.581235 1.769169 1.795851 0.000000 C13H20N2O6S 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 0 312.2138999999998 AuxInfo=1/0/N:21,22,18,16,15,19,14,11,12,10,20,13,17,9,8,5,4,3,7,6,2,1/CRV:4.3,6.3,11.3,13.3,19.1,20.1/rA:42SOOOOO1O1NNCCCCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s3s10;s2s11;s2s8s10;s4s12;s5s14;s8;s6s8s9;s1;s16;s7s9s19;s18;s19;s10;s11;s12;s13;s14;s15;s15;s3;s16;s18;s18;s4;s9;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173379 0.1728007 0.1360564 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= 15576 NPrTT= 78336 LenC2= 13478 LenP2D= 41643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.49D-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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1464.40398170637 -1463.95095010715 0.453031599223 -1464.69504549049 -0.744095383342 -1464.81632164965 -0.121276159156 -1464.89343693320 -0.077115283558 -1464.91610797169 -0.022671038485 -1464.91807458053 -0.001966608844 -1464.91834534027 -0.000270759740 -1464.91838175009 -0.000036409820 -1464.91850214024 -0.000120390147 -1464.91849902042 0.000003119821 -1464.91850285347 -0.000003833055 -1464.91850283241 0.000000021068 -1464.91850293905 -0.000000106646 -1464.91850294519 -0.000000006140 -1464.91850294580 -0.000000000608 -1464.91850294581 -0.000000000008 -1464.91850294584 -0.000000000028 -1464.91850295 18 1.458996150691e+03 -7.677230318304e+03 2.635750605194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419925. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.17D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.30D+02 2.94D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.50D-01 5.51D-02. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.70D-04 1.48D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 6.18D-08 2.08D-05. 12 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.59D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.40D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.450 -12.738 199.672 -0.697 -23.607 145.489 429.569 -34.920 327.851 -4.692 -62.324 253.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4453.800S 2018-04-12T17:58:11.000+02:00 -88.09299 -18.79611 -18.79232 -18.79091 -18.76062 -18.75739 -18.74598 -14.07434 -14.05646 -10.05352 -10.01644 -10.01116 -9.98351 -9.97496 -9.97300 -9.96321 -9.96014 -9.95137 -9.93558 -9.93042 -9.90330 -9.89713 -7.69387 -5.71735 -5.71275 -5.70262 -0.99677 -0.97851 -0.96220 -0.95587 -0.95162 -0.92553 -0.90031 -0.85576 -0.76540 -0.74842 -0.72793 -0.71447 -0.67163 -0.65098 -0.64479 -0.61993 -0.60959 -0.57861 -0.55798 -0.55078 -0.54041 -0.51939 -0.50781 -0.49347 -0.48378 -0.46809 -0.45869 -0.45184 -0.43834 -0.42227 -0.41998 -0.41439 -0.40948 -0.40223 -0.39719 -0.38653 -0.38218 -0.37561 -0.37166 -0.36566 -0.36051 -0.35388 -0.34800 -0.34463 -0.33791 -0.32746 -0.32438 -0.31674 -0.31427 -0.30936 -0.30657 -0.28946 -0.28093 -0.26593 -0.25661 -0.24800 -0.24643 -0.23542 -0.22162 -0.21499 -0.21225 -0.20552 -0.07639 -0.04216 -0.02582 -0.01176 0.00194 0.03185 0.04340 0.05015 0.05795 0.06362 0.06954 0.07108 0.08641 0.09558 0.09882 0.10094 0.10301 0.11376 0.12043 0.12318 0.12967 0.13458 0.13922 0.14337 0.15133 0.15457 0.15781 0.16106 0.16496 0.17012 0.17259 0.17486 0.17973 0.18452 0.18983 0.19939 0.20368 0.21004 0.21586 0.22772 0.23180 0.23468 0.24090 0.25005 0.25453 0.26288 0.26354 0.27760 0.28602 0.28974 0.29679 0.30528 0.30938 0.31107 0.31546 0.32405 0.32661 0.33471 0.34369 0.35243 0.35606 0.35951 0.37538 0.38022 0.38470 0.38597 0.39415 0.40169 0.40879 0.42220 0.43206 0.44609 0.45240 0.45789 0.46286 0.48299 0.49682 0.49798 0.50792 0.52042 0.53069 0.54767 0.55297 0.55909 0.58090 0.59102 0.60466 0.61476 0.62521 0.64080 0.65850 0.66394 0.69152 0.70882 0.72401 0.72698 0.74882 0.76163 0.76680 0.77886 0.78192 0.79025 0.80273 0.81435 0.82776 0.82886 0.83506 0.85130 0.85851 0.86533 0.87643 0.89313 0.90289 0.90690 0.91670 0.93205 0.93808 0.95127 0.97854 0.98597 1.01069 1.02204 1.02487 1.03513 1.05070 1.06157 1.06758 1.06935 1.07347 1.08737 1.10784 1.11760 1.13080 1.13940 1.16155 1.17542 1.19871 1.22477 1.23076 1.24742 1.25865 1.27688 1.28981 1.32812 1.36622 1.38724 1.44220 1.51689 1.61010 1.68778 1.70203 1.70864 1.76731 1.80318 5.15607 5.17066 5.29460 7.41371 22.31091 22.39465 22.40379 22.48066 22.51488 22.54437 22.57060 22.58704 22.61750 22.62413 22.62539 22.64648 22.73801 31.45464 31.47775 41.46575 41.48110 41.50288 41.54434 41.54874 41.55960 191.65521 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 42 S 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 H H H H H 0.162175 -0.256058 -0.463961 -0.480763 -0.425766 -0.287801 -0.243697 -0.170109 -0.401971 -0.548952 -0.135652 -0.073803 -0.045942 -0.187548 -0.337125 -0.212123 0.225274 -0.578503 0.227885 0.091686 -0.658897 -0.765027 0.329645 0.286973 0.276210 0.293426 0.250252 0.194209 0.245057 0.352623 0.318264 0.252104 0.301464 0.364209 0.358859 0.229372 0.226689 0.230859 0.349687 0.246396 0.216115 0.244265 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 S O O O O O O N N C C C C C C C C C C C C C 0.162175 -0.256058 -0.111338 -0.116554 -0.076078 -0.287801 -0.243697 -0.170109 -0.043112 -0.219307 0.151321 0.202408 0.247484 0.062703 0.102141 0.106142 0.225274 -0.024935 0.227885 0.091686 0.028023 -0.058252 0.00000 -2.10634645e+00 8.14530423e-01 1.16655446e+00 2.39449820e+02 -1.27376328e+01 1.99671571e+02 -6.96576867e-01 -2.36068959e+01 1.45488605e+02 -0.5579 -0.0004 0.0011 0.0013 5.1347 8.7482 23.5315 28.9860 42.1861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2129 28.7115 42.1268 44.7261 50.9114 71.2362 88.0366 96.2607 108.3138 119.0363 124.3543 129.6368 160.4353 172.0865 193.3234 205.9801 225.2252 232.5393 235.4919 239.8498 257.9368 276.1840 286.6642 305.1592 322.3281 330.7938 373.4567 380.3764 411.6968 429.9008 461.9781 485.0332 491.1287 535.5380 556.7639 608.1360 616.5628 635.0958 653.2472 699.4996 717.1461 723.0778 751.4955 759.6728 779.2843 796.7134 807.3313 857.6220 873.5746 886.5954 902.5413 919.4294 937.1942 961.5577 967.9241 989.1708 996.4156 1011.0225 1018.8660 1042.8682 1045.1694 1052.9630 1059.8852 1065.1025 1075.5051 1117.2276 1134.8220 1163.2135 1167.1672 1189.3430 1212.1222 1218.9163 1237.1855 1246.2703 1247.2042 1261.7672 1279.8772 1280.8746 1295.5165 1311.1324 1322.6660 1335.8086 1346.8626 1367.5108 1378.1755 1381.8096 1389.8146 1397.5724 1397.9244 1404.5771 1425.3660 1450.8577 1468.1267 1470.2019 1472.0804 1472.7786 1482.5132 1619.2717 1628.9945 1666.1564 2952.1632 2987.8930 2988.2575 3002.0867 3012.6260 3047.3770 3050.0585 3063.5798 3067.7065 3070.7034 3076.8746 3083.4299 3089.6191 3098.9572 3102.4716 3145.7381 3498.2449 3525.2227 3567.7448 3588.2332 5.1711 5.9754 3.9562 5.0034 6.1246 3.6601 5.0945 2.5194 1.0898 6.3395 3.9364 4.5637 4.7509 7.4230 4.5044 4.2713 1.4206 4.3396 2.2637 1.4827 4.2080 3.7092 2.5517 1.5485 3.2389 4.5111 4.2492 9.6498 4.0482 4.0634 5.6116 4.3245 4.5840 1.2234 6.8280 6.0526 4.7909 4.7444 5.7177 2.6224 3.7962 6.0981 7.3757 5.7463 2.2719 1.1293 4.8616 3.7493 3.6913 3.4089 3.3301 1.3751 3.0291 3.3870 5.6668 2.4753 1.8647 2.5710 2.1036 1.3491 2.3350 1.4686 1.8370 2.5076 2.2292 2.9603 4.8520 1.2622 1.1165 1.2093 1.4351 1.6141 2.6501 1.2980 1.4878 2.0671 1.5183 1.3501 1.2505 1.2472 1.2517 1.3393 1.8687 2.0072 1.3871 1.2988 1.5630 1.4004 1.2730 1.2627 2.4621 1.0439 1.0790 1.0743 1.0497 1.0749 1.0488 5.5570 9.6016 5.7923 1.0700 1.0363 1.0354 1.0858 1.0573 1.0855 1.0870 1.0865 1.0974 1.0875 1.1038 1.0988 1.0938 1.1005 1.1056 1.0961 1.0646 1.0769 1.0662 1.0668 0.0016 0.0029 0.0041 0.0059 0.0094 0.0109 0.0233 0.0138 0.0075 0.0529 0.0359 0.0452 0.0720 0.1295 0.0992 0.1068 0.0425 0.1383 0.0740 0.0503 0.1649 0.1667 0.1235 0.0850 0.1983 0.2908 0.3492 0.8226 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