Gaussian 09 GINC-KIMIK2028 CBGUSER 000213507 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.6779999999997 0 1 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19247.inp" -scrdir="/scratch/" chk=000213507.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 000213507 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 17 11 12 21 27 16 8 11 13 9 12 16 9 14 15 11 12 28 29 19 20 17 30 18 31 21 18 32 22 33 23 34 25 24 35 24 36 37 26 38 27 39 40 1.7208 1.2092 1.2018 1.4084 1.3916 1.2048 1.4403 1.4216 1.4537 1.4438 1.4416 1.4558 1.4167 1.409 1.4104 1.5144 1.5134 1.1216 1.1105 1.4067 1.4032 1.3913 1.0943 1.3917 1.0931 1.4743 1.3995 1.0913 1.3952 1.0905 1.3974 1.0922 1.3782 1.3996 1.0893 1.398 1.0903 1.0885 1.4365 1.0778 1.3736 1.0746 1.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 28 2 2 6 3 3 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 4 4 16 19 19 24 20 20 24 22 22 23 21 21 26 25 25 27 4 4 26 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 11 13 13 12 16 16 9 14 14 8 15 15 12 28 29 28 29 29 6 10 10 7 10 10 19 20 20 17 30 30 18 31 31 7 21 21 14 18 18 17 32 32 22 33 33 23 34 34 16 25 25 24 35 35 24 36 36 23 37 37 26 38 38 27 39 39 26 40 40 105.4166 121.6292 117.0054 121.3465 120.8648 118.6379 120.4434 122.6462 117.8636 119.4761 122.5881 117.8135 119.5979 111.155 108.1266 112.1536 108.1539 112.273 104.6072 121.2108 123.2047 115.5845 121.1198 123.848 114.9979 118.4944 120.5131 120.9915 119.3363 120.0301 120.633 120.7752 119.6634 119.5592 120.3988 122.6003 116.9973 119.0425 118.9917 121.9634 118.8068 120.6332 120.5599 119.0768 120.3153 120.6018 118.9825 120.6112 120.3833 119.2218 110.1597 130.5598 120.4321 119.725 119.8415 120.5452 119.4417 120.0129 119.9664 119.9974 120.0348 106.7818 127.1915 126.0258 106.6314 125.4344 127.9334 111.0083 113.0922 135.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 21 21 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 28 28 29 29 11 11 28 28 29 29 6 6 20 20 6 6 19 19 8 8 30 30 9 9 31 31 5 5 7 7 1 1 14 14 13 13 33 33 13 13 34 34 4 4 16 16 19 19 35 35 20 20 36 36 21 21 38 38 25 25 39 39 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 21 21 27 27 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 16 25 26 40 9 14 9 14 2 10 2 10 19 20 19 20 8 15 8 15 3 10 3 10 5 21 5 21 7 15 7 15 17 30 17 30 18 31 18 31 2 6 2 6 2 6 3 7 3 7 3 7 22 33 22 33 23 34 23 34 1 18 1 18 17 32 17 32 4 25 4 25 15 32 15 32 24 35 24 35 24 36 24 36 26 38 26 38 23 37 23 37 22 37 22 37 27 39 27 39 4 40 4 40 177.8002 0.2952 -0.0055 -179.8897 -51.0482 127.5753 130.5162 -50.8603 -168.0152 12.0016 10.3527 -169.6304 -44.3387 136.0173 137.221 -42.423 52.4578 -127.2739 -130.2027 50.0656 174.275 -7.7773 -3.0165 174.9312 -145.9504 33.3879 31.4006 -149.2611 -3.1826 176.5444 178.2152 -2.0578 -178.2948 1.9686 0.3739 -179.3627 -177.9358 1.5177 2.3242 -178.2223 -112.8534 67.1294 5.7153 -174.3019 120.5371 -59.4801 107.9568 -69.9276 -10.5954 171.5202 -125.4993 56.6162 179.6 -1.2929 -0.7577 178.3493 -179.9528 1.7849 0.4121 -177.8501 -179.4446 1.1135 0.2903 -179.1516 -0.8679 179.2513 179.678 -0.2027 -161.1343 15.7823 19.5432 -163.5402 179.6848 -0.4344 -0.873 179.0078 0.4086 179.97 -178.6958 0.8656 0.2861 -179.5912 178.5524 -1.3249 -0.458 179.2124 -177.5915 2.0788 0.2764 179.8422 -179.2845 0.2813 -0.6304 179.804 179.2462 -0.3194 0.4409 -179.8605 -179.2344 0.4642 -0.2689 179.5781 -179.9576 -0.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 18528 NPrTT= 95871 LenC2= 16135 LenP2D= 51092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.75D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00817 0.00952 0.01001 0.01133 0.01190 0.01261 0.01560 0.01591 0.01720 0.01741 0.01799 0.01914 0.02034 0.02046 0.02057 0.02068 0.02080 0.02081 0.02095 0.02106 0.02108 0.02113 0.02116 0.02120 0.02132 0.02140 0.02146 0.02174 0.02298 0.02408 0.02583 0.03371 0.03889 0.04643 0.06173 0.07224 0.09319 0.10584 0.14243 0.15837 0.15978 0.15999 0.15999 0.16000 0.16000 0.16000 0.16007 0.16018 0.16028 0.17079 0.19614 0.21068 0.21817 0.21999 0.22218 0.22336 0.22390 0.23508 0.24009 0.24174 0.24703 0.24798 0.24878 0.24976 0.24997 0.25086 0.25252 0.25638 0.27761 0.28823 0.29907 0.29984 0.30592 0.31481 0.32570 0.33194 0.34326 0.34457 0.34605 0.34676 0.34783 0.34829 0.34918 0.35028 0.35708 0.36321 0.36701 0.37257 0.37497 0.38089 0.38573 0.39061 0.39839 0.40320 0.41134 0.41472 0.41661 0.41764 0.42306 0.43596 0.44202 0.45030 0.45111 0.45653 0.45918 0.46205 0.46569 0.47710 0.48615 0.50692 0.84348 1.00072 1.01417 RFO step: Lambda=-2.88670432D-06. 1 2 3 0.00215925 0.00000391 0.00000000 0.00000223 0.00000082 0.00000082 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 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 3.43827 2.37529 2.36113 2.68052 2.64250 2.37176 2.71493 2.68219 2.75286 2.71464 2.70863 2.76601 2.69576 2.68470 2.68451 2.89656 2.89282 2.07528 2.08792 2.67477 2.67224 2.64784 2.06543 2.65699 2.06878 2.77273 2.66482 2.06530 2.66620 2.06905 2.66922 2.06467 2.63519 2.67344 2.07043 2.67197 2.06971 2.06996 2.71774 2.05571 2.62548 2.05573 2.05430 1.85569 2.13747 2.05188 2.09057 2.14317 2.05839 2.07211 2.14647 2.05811 2.07860 2.14491 2.05715 2.08097 1.90714 1.87659 1.94130 1.88011 1.93624 1.92047 2.13893 2.13468 2.00904 2.14290 2.15305 1.98493 2.06631 2.11420 2.10267 2.09517 2.08210 2.10587 2.12372 2.07462 2.08484 2.13181 2.12227 2.02905 2.07665 2.08011 2.12627 2.06076 2.11167 2.11068 2.08925 2.07907 2.11480 2.08391 2.09602 2.10307 2.11142 1.90544 2.26541 2.09821 2.09003 2.09488 2.10314 2.08472 2.09532 2.08910 2.09705 2.09702 1.87339 2.17818 2.23155 1.86336 2.21765 2.20216 1.92690 2.02170 2.33458 3.09903 -0.00099 0.00125 -3.13565 -0.84391 2.30255 2.38466 -0.75207 -3.04337 0.13261 0.00938 -3.09783 -0.93878 2.19811 2.28736 -0.85894 0.85947 -2.30147 -2.43200 0.69025 3.13676 -0.07556 0.14617 -3.06616 -2.19387 0.95926 0.80410 -2.32595 -0.03532 3.12587 3.10135 -0.02065 3.12270 -0.00880 -0.01422 3.13747 -3.07986 0.06314 0.04312 -3.09706 -1.87217 1.23513 0.16376 -3.01212 2.26746 -0.90842 1.80212 -1.26827 -0.23158 2.98122 -2.33450 0.87829 3.12589 -0.02700 -0.01103 3.11926 -3.13504 0.02715 0.00176 -3.11924 -3.13207 0.02864 -0.00071 -3.12319 -0.02927 3.12618 3.11091 -0.01683 -2.97364 0.11684 0.15648 -3.03623 -3.12940 -0.00165 -0.00697 3.12078 0.01070 3.14002 -3.11935 0.00996 0.00791 -3.13496 3.12882 -0.01405 0.00038 3.12989 -3.09482 0.03469 -0.00115 3.13474 -3.13043 0.00546 -0.00823 3.13907 3.13464 -0.00124 0.00039 3.13691 -3.12864 0.00788 -0.00103 3.13472 -3.13761 -0.00186 0.00012 0.00030 0.00030 -0.00009 -0.00002 0.00002 0.00025 -0.00023 -0.00014 0.00019 -0.00012 0.00006 0.00010 0.00008 0.00000 -0.00011 -0.00007 0.00000 0.00004 0.00002 -0.00009 -0.00020 -0.00002 -0.00008 0.00001 0.00004 -0.00007 -0.00004 -0.00007 -0.00006 -0.00004 0.00001 -0.00002 -0.00006 -0.00004 -0.00012 -0.00002 -0.00004 -0.00008 -0.00006 -0.00012 -0.00006 -0.00010 -0.00002 -0.00013 0.00014 -0.00001 -0.00019 0.00010 0.00008 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00003 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00014 -0.00003 0.00016 -0.00006 -0.00012 0.00018 0.00002 0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00007 -0.00017 0.00024 -0.00004 -0.00006 0.00010 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00003 0.00011 0.00021 -0.00014 -0.00009 -0.00005 -0.00006 -0.00002 -0.00003 -0.00009 0.00006 -0.00010 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0.00093 0.00172 0.00085 0.00104 0.00017 0.00019 0.00056 -0.00068 -0.00030 -0.00048 -0.00062 0.00040 0.00027 0.00008 -0.00022 0.00012 -0.00017 -0.00009 -0.00006 -0.00045 -0.00042 0.00291 -0.00069 0.00271 -0.00089 0.00022 0.00019 0.00052 0.00049 0.00047 0.00056 0.00009 0.00017 0.00007 0.00010 0.00021 0.00024 -0.00532 -0.00234 -0.00205 0.00093 0.00000 -0.00043 -0.00009 -0.00051 -0.00027 0.00016 -0.00030 0.00013 0.00280 0.00237 -0.00031 -0.00073 0.00080 -0.00140 0.00122 -0.00099 0.00041 0.00049 0.00065 -0.00002 0.00004 0.00019 0.00034 -0.00025 -0.00036 -0.00023 -0.00040 0.00041 0.00008 0.00014 0.00012 -0.00013 0.00006 -0.00011 0.00012 0.00007 -0.00005 -0.00021 0.00001 -0.00014 0.00002 -0.00022 0.00004 -0.00001 -0.00006 -0.00005 -0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00009 0.00000 -0.00004 -0.00012 -0.00003 -0.00005 -0.00002 -0.00005 -0.00009 -0.00042 0.00037 -0.00012 -0.00007 -0.00012 0.00000 -0.00011 0.00006 0.00005 -0.00014 0.00035 -0.00021 0.00045 -0.00017 -0.00044 -0.00032 -0.00021 0.00068 -0.00049 -0.00025 0.00053 -0.00006 -0.00051 0.00073 -0.00001 0.00020 -0.00018 0.00006 -0.00011 0.00005 0.00014 -0.00008 -0.00006 0.00014 0.00017 -0.00033 0.00002 0.00004 -0.00005 0.00003 -0.00008 0.00005 0.00014 -0.00010 -0.00004 0.00002 -0.00003 0.00001 -0.00010 -0.00004 0.00000 -0.00002 -0.00004 0.00006 0.00014 -0.00014 0.00000 -0.00011 0.00009 0.00002 0.00009 0.00000 -0.00006 -0.00010 0.00015 -0.00006 0.00012 0.00014 -0.00027 0.00297 0.00607 -0.00422 -0.00252 -0.00254 -0.00265 -0.00027 -0.00039 -0.00216 0.00410 -0.00445 0.00181 0.00070 0.00159 0.00292 0.00381 -0.00086 -0.00097 -0.00226 -0.00237 -0.00100 0.00153 0.00042 0.00295 0.00200 0.00370 0.00065 0.00235 0.00017 0.00027 0.00028 0.00038 0.00001 -0.00024 -0.00010 -0.00035 -0.00021 -0.00015 -0.00031 -0.00025 0.00272 -0.00353 0.00249 -0.00376 0.00296 -0.00329 0.00245 -0.00013 0.00258 0.00000 0.00207 -0.00051 0.00017 0.00050 -0.00071 -0.00039 -0.00039 -0.00027 0.00052 0.00064 -0.00009 -0.00027 0.00017 -0.00001 -0.00005 -0.00015 -0.00011 -0.00021 0.00341 -0.00040 0.00173 -0.00209 0.00016 0.00026 0.00034 0.00044 0.00039 0.00050 0.00005 0.00017 0.00000 0.00011 -0.00012 -0.00001 -0.00561 -0.00247 -0.00215 0.00099 0.00013 -0.00032 0.00001 -0.00044 -0.00032 0.00013 -0.00043 0.00002 0.00295 0.00261 -0.00032 -0.00066 0.00084 -0.00127 0.00118 -0.00093 3.43868 2.37578 2.36178 2.68050 2.64254 2.37195 2.71527 2.68195 2.75250 2.71441 2.70823 2.76642 2.69584 2.68484 2.68463 2.89643 2.89288 2.07517 2.08803 2.67485 2.67219 2.64763 2.06544 2.65685 2.06880 2.77251 2.66486 2.06528 2.66614 2.06900 2.66918 2.06469 2.63524 2.67343 2.07041 2.67188 2.06971 2.06992 2.71762 2.05568 2.62542 2.05571 2.05425 1.85560 2.13705 2.05225 2.09045 2.14310 2.05827 2.07211 2.14636 2.05817 2.07865 2.14477 2.05750 2.08076 1.90760 1.87642 1.94086 1.87980 1.93604 1.92115 2.13844 2.13443 2.00957 2.14284 2.15255 1.98565 2.06630 2.11439 2.10249 2.09524 2.08199 2.10592 2.12386 2.07454 2.08478 2.13195 2.12243 2.02873 2.07667 2.08014 2.12622 2.06078 2.11159 2.11073 2.08940 2.07897 2.11476 2.08393 2.09598 2.10308 2.11132 1.90540 2.26541 2.09819 2.08999 2.09494 2.10328 2.08458 2.09532 2.08899 2.09714 2.09704 1.87348 2.17817 2.23149 1.86326 2.21781 2.20210 1.92702 2.02183 2.33431 3.10200 0.00508 -0.00297 -3.13818 -0.84645 2.29989 2.38439 -0.75245 -3.04553 0.13671 0.00493 -3.09602 -0.93808 2.19970 2.29028 -0.85512 0.85860 -2.30243 -2.43427 0.68788 3.13576 -0.07403 0.14659 -3.06320 -2.19187 0.96296 0.80475 -2.32360 -0.03515 3.12613 3.10164 -0.02026 3.12271 -0.00903 -0.01432 3.13712 -3.08008 0.06299 0.04281 -3.09731 -1.86945 1.23160 0.16626 -3.01588 2.27042 -0.91171 1.80456 -1.26840 -0.22900 2.98122 -2.33244 0.87779 3.12606 -0.02651 -0.01175 3.11887 -3.13543 0.02688 0.00227 -3.11860 -3.13216 0.02837 -0.00055 -3.12320 -0.02932 3.12603 3.11080 -0.01705 -2.97022 0.11644 0.15821 -3.03831 -3.12925 -0.00140 -0.00663 3.12122 0.01109 3.14052 -3.11930 0.01013 0.00791 -3.13485 3.12870 -0.01406 -0.00523 3.12742 -3.09696 0.03569 -0.00102 3.13441 -3.13041 0.00502 -0.00856 3.13920 3.13421 -0.00122 0.00333 3.13951 -3.12896 0.00722 -0.00018 3.13346 -3.13643 -0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000075 0.009397 0.002161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.383695e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 17 11 12 21 27 16 8 11 13 9 12 16 9 14 15 11 12 28 29 19 20 17 30 18 31 21 18 32 22 33 23 34 25 24 35 24 36 37 26 38 27 39 40 1.8195 1.257 1.2495 1.4185 1.3984 1.2551 1.4367 1.4194 1.4568 1.4365 1.4333 1.4637 1.4265 1.4207 1.4206 1.5328 1.5308 1.0982 1.1049 1.4154 1.4141 1.4012 1.093 1.406 1.0947 1.4673 1.4102 1.0929 1.4109 1.0949 1.4125 1.0926 1.3945 1.4147 1.0956 1.4139 1.0952 1.0954 1.4382 1.0878 1.3893 1.0878 1.0871 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 21 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 28 2 2 6 3 3 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 4 4 16 19 19 24 20 20 24 22 22 23 21 21 26 25 25 27 4 4 26 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 11 13 13 12 16 16 9 14 14 8 15 15 12 28 29 28 29 29 6 10 10 7 10 10 19 20 20 17 30 30 18 31 31 7 21 21 14 18 18 17 32 32 22 33 33 23 34 34 16 25 25 24 35 35 24 36 36 23 37 37 26 38 38 27 39 39 26 40 40 106.3229 122.4682 117.5641 119.7809 122.7948 117.9369 118.7229 122.9836 117.9209 119.0949 122.8941 117.866 119.2308 109.2713 107.5206 111.2282 107.7226 110.9387 110.0348 122.5517 122.3081 115.1096 122.779 123.361 113.7279 118.3907 121.1345 120.4743 120.0447 119.2955 120.6573 121.6803 118.867 119.4526 122.1435 121.5969 116.2562 118.9835 119.1813 121.8263 118.0726 120.9895 120.933 119.7054 119.1222 121.1691 119.3992 120.093 120.4972 120.9756 109.1739 129.7983 120.2184 119.7499 120.0279 120.5013 119.4458 120.0529 119.6968 120.1522 120.1502 107.3372 124.8003 127.8583 106.7627 127.0622 126.1744 110.4033 115.8347 133.7613 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 27 27 21 21 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 28 28 29 29 11 11 28 28 29 29 6 6 20 20 6 6 19 19 8 8 30 30 9 9 31 31 5 5 7 7 1 1 14 14 13 13 33 33 13 13 34 34 4 4 16 16 19 19 35 35 20 20 36 36 21 21 38 38 25 25 39 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 21 21 27 27 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 16 25 26 40 9 14 9 14 2 10 2 10 19 20 19 20 8 15 8 15 3 10 3 10 5 21 5 21 7 15 7 15 17 30 17 30 18 31 18 31 2 6 2 6 2 6 3 7 3 7 3 7 22 33 22 33 23 34 23 34 1 18 1 18 17 32 17 32 4 25 4 25 15 32 15 32 24 35 24 35 24 36 24 36 26 38 26 38 23 37 23 37 22 37 22 37 27 39 27 39 4 40 4 177.5613 -0.0565 0.0716 -179.6597 -48.3528 131.9261 136.6308 -43.0903 -174.372 7.5981 0.5376 -177.4923 -53.7882 125.9426 131.0558 -49.2134 49.2439 -131.8642 -139.3434 39.5484 179.7234 -4.3295 8.3749 -175.6779 -125.6994 54.9618 46.0716 -133.2672 -2.0236 179.099 177.6944 -1.183 178.9176 -0.5039 -0.8147 179.7638 -176.4631 3.6177 2.4707 -177.4486 -107.2673 70.768 9.383 -172.5818 129.9161 -52.0487 103.2536 -72.6666 -13.2684 170.8113 -133.7572 50.3225 179.1005 -1.5471 -0.6322 178.7202 -179.6246 1.5555 0.1007 -178.7193 -179.4545 1.6411 -0.0409 -178.9454 -1.6768 179.1167 178.242 -0.9645 -170.3768 6.6942 8.9659 -173.9631 -179.3017 -0.0947 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 0 367.6779999999997 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0.27254 0.32980 0.35546 1.13246 0.85917 0.97889 0.83336 1.17835 1.16078 1.06627 0.32826 0.25958 0.32942 1.13239 0.85922 0.95685 0.90477 1.17176 1.08077 1.17057 0.33475 0.25767 0.37342 1.13247 0.85915 0.97975 0.83844 1.09912 1.13686 1.16413 0.26511 0.27812 0.36042 1.15916 0.83095 0.81159 0.78392 1.04836 0.96536 1.07608 0.26827 0.09168 0.31207 1.15923 0.83086 0.81670 0.78066 1.04661 0.95873 1.07194 0.24582 0.09109 0.32267 1.17434 0.81386 0.75903 0.36342 0.88983 0.86747 0.82941 -0.17540 0.00842 0.14215 1.17431 0.81389 0.75538 0.38028 0.91281 0.83762 0.84322 -0.12390 -0.00023 0.09782 1.17417 0.81406 0.72177 0.72747 0.86213 0.96044 0.90215 0.09781 0.28887 0.15291 1.17448 0.81400 0.79091 0.23776 0.87426 0.83362 0.80215 0.06466 0.11490 0.13285 1.17451 0.81398 0.79408 0.23996 0.86230 0.83586 0.80366 0.06994 0.08894 0.12807 1.17437 0.81398 0.76175 0.33959 0.88228 0.86743 0.82980 -0.15948 0.07909 0.01346 1.17431 0.81395 0.74960 0.54231 0.95090 0.88201 0.80927 0.18769 0.04546 0.13191 1.17435 0.81398 0.75385 0.53930 0.94431 0.88572 0.80211 0.18276 0.06514 0.15746 1.17445 0.81395 0.79007 0.23856 0.82717 0.88751 0.80996 0.11730 0.10055 0.15190 1.17436 0.81393 0.75094 0.64805 0.94087 0.82135 0.84213 0.00527 0.01398 0.17535 1.17434 0.81405 0.75082 0.53280 0.90840 0.90129 0.82598 -0.00549 0.13411 0.20049 1.17433 0.81392 0.75442 0.53384 0.95108 0.83898 0.84817 0.18365 0.16166 0.09228 1.17435 0.81403 0.75500 0.53274 0.89997 0.85452 0.87599 0.04765 0.19851 0.19220 1.17438 0.81386 0.77095 0.36642 0.77853 0.87466 0.90621 -0.06062 -0.00522 0.12690 1.17438 0.81409 0.75469 0.51591 0.91713 0.84094 0.86645 -0.03393 0.20801 0.16527 1.17438 0.81410 0.75585 0.52565 0.93969 0.82999 0.85210 0.15082 0.12661 0.06467 1.17438 0.81414 0.75563 0.52710 0.92284 0.83282 0.86576 0.05401 0.14725 0.15669 1.17434 0.81414 0.75595 0.53584 0.96171 0.86257 0.81149 0.19304 0.08401 0.15239 1.17434 0.81421 0.75578 0.48295 0.90157 0.89104 0.85206 0.02209 0.15025 0.22376 1.17445 0.81402 0.77977 0.44660 0.97083 0.78419 0.79615 0.10476 0.11747 0.16001 0.49478 0.21380 0.49915 0.22414 0.50841 0.19608 0.51369 0.21395 0.51212 0.22596 0.51616 0.20069 0.51059 0.20603 0.51917 0.25206 0.51776 0.24702 0.51874 0.24648 0.51123 0.19734 0.51399 0.21468 0.51749 0.21701 0.0756 -6.9660 -0.2256 6.9701 -153.7240 -178.5190 -149.1579 -13.3534 0.7416 14.8945 6.7430 -18.0521 11.3091 -13.3534 0.7416 14.8945 -1.3405 15.3924 -90.1421 9.9639 -49.3288 -58.6054 26.4507 17.9678 -41.1586 -0.5842 -4932.0137 -3880.8151 -2898.5724 -230.1467 18.4176 -123.4091 236.2359 13.8707 260.4413 -1655.3741 -1237.2147 -982.6007 126.0022 -7.4101 -44.7200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6779999999997 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.385554 0.000000 8.226917 3.928102 0.000000 6.156772 5.586015 4.559357 0.000000 7.763677 6.227994 2.904105 3.651848 0.000000 5.223434 2.348268 4.131378 3.937698 5.343012 0.000000 6.069695 4.179713 2.356863 2.853317 2.381694 2.989128 0.000000 4.113958 3.656100 4.354730 3.489829 4.803899 1.436681 2.514851 0.000000 4.635562 4.363103 3.665872 2.963314 3.489856 2.516053 1.436528 1.426537 0.000000 6.612605 2.447215 2.451153 4.926701 4.408775 2.492077 2.482685 2.851673 2.835744 0.000000 6.375278 1.256951 3.360651 4.721911 5.288101 1.419355 3.084522 2.503595 3.132640 1.532794 0.000000 7.002457 3.386929 1.249454 4.003941 2.968153 3.080226 1.433345 3.150861 2.519637 1.530816 2.498338 0.000000 5.444456 2.826671 5.319228 4.341958 6.490900 1.456750 4.228748 2.474490 3.699095 3.851507 2.488097 4.394664 0.000000 2.782867 4.669009 5.744661 4.308263 5.928671 2.448234 3.792632 1.420680 2.454443 4.062880 3.635982 4.519471 2.929515 0.000000 4.093775 5.737067 4.697253 3.465876 3.700530 3.794801 2.447314 2.456069 1.420583 4.029332 4.489586 3.650337 4.850196 2.811183 0.000000 6.819544 5.439448 2.827950 2.511426 1.255082 4.277773 1.463708 3.721532 2.485204 3.844052 4.444694 2.492670 5.339577 4.856400 2.916874 0.000000 1.819453 5.961517 6.424481 4.621916 6.020577 3.738079 4.250483 2.444370 2.816135 4.961212 4.843278 5.211847 4.279065 1.401178 2.414853 5.053792 0.000000 2.793012 6.437715 6.010321 4.278539 5.073323 4.292064 3.753532 2.856507 2.468377 4.974341 5.216882 4.887163 5.103539 2.456787 1.406016 4.268362 1.410160 0.000000 5.528960 3.996518 5.859936 3.702719 6.559517 2.467058 4.536211 3.018015 4.014789 4.847667 3.621983 5.012561 1.415428 3.334553 5.004899 5.332411 4.453187 5.201409 0.000000 6.073759 2.927574 6.252083 5.745018 7.756283 2.500395 5.453711 3.610379 4.925945 4.537256 3.066475 5.384045 1.414088 3.809933 6.055015 6.653738 5.184949 6.184304 2.456268 0.000000 6.753019 6.050316 4.016035 1.418468 2.378614 4.615272 2.489073 4.037303 3.030743 4.892034 5.112962 3.664428 5.347722 4.986268 3.310855 1.467265 5.116564 4.408993 4.952113 6.743345 0.000000 6.212861 4.955976 7.160669 4.768868 7.876352 3.763690 5.930421 4.355954 5.397145 6.160470 4.824372 6.377535 2.444026 4.417713 6.299824 6.646673 5.462036 6.340024 1.410892 2.831780 6.113196 0.000000 6.708252 4.140411 7.479856 6.475895 8.892205 3.784366 6.654601 4.785490 6.103765 5.918552 4.421217 6.669823 2.440443 4.789918 7.162003 7.741370 6.076799 7.170000 2.825324 1.412488 7.629650 2.445952 0.000000 6.772223 5.018964 7.883438 6.074248 8.951770 4.280763 6.861891 5.091129 6.305296 6.616643 5.151465 7.100629 2.824362 5.047181 7.271579 7.745319 6.199542 7.241209 2.449746 2.453924 7.366736 1.414725 1.413947 0.000000 7.613846 7.381907 5.130154 2.292585 3.020031 5.960354 3.835693 5.348267 4.336620 6.256643 6.488794 4.957710 6.574127 6.163662 4.342192 2.591676 6.120426 5.300196 5.991232 7.976895 1.394483 7.003054 8.754315 8.334708 0.000000 7.619829 7.779018 6.135899 2.289163 4.379055 6.226365 4.709386 5.684603 4.958051 7.022536 6.962127 5.867586 6.532243 6.324810 4.999989 3.725206 6.308276 5.700400 5.669277 7.911414 2.282140 6.447748 8.477672 7.840805 1.438166 0.000000 6.762022 6.783652 5.818806 1.398351 4.624551 5.133868 4.227112 4.700080 4.267524 6.312509 6.008032 5.370122 5.264259 5.290911 4.535096 3.653023 5.460335 5.129779 4.314152 6.619567 2.254413 5.063255 7.121535 6.459204 2.269611 1.389342 0.000000 7.591061 2.541116 2.563597 5.874228 4.979412 3.390808 3.389529 3.922026 3.909001 1.098190 2.137519 2.138438 4.619845 5.079408 5.046366 4.616115 5.991708 6.002932 5.699338 5.085311 5.754653 6.942058 6.446944 7.266402 7.079049 7.906788 7.248011 0.000000 5.908094 3.221442 3.235727 5.233094 4.635241 2.740703 2.705512 2.652092 2.617710 1.104879 2.190121 2.184728 4.151487 3.610852 3.544760 4.093670 4.333400 4.330679 5.173610 4.814576 5.166727 6.500172 6.219698 6.948420 6.521959 7.312556 6.619262 1.805035 0.000000 2.913855 4.663355 6.444163 5.046318 6.912859 2.647195 4.683112 2.175436 3.443369 4.566468 3.845497 5.239530 2.660764 1.092978 3.904094 5.809777 2.172484 3.445825 3.169682 3.193751 5.883165 4.005188 4.029987 4.379129 7.057040 7.087972 5.939292 5.491385 4.176330 0.000000 4.957931 6.433714 4.687431 3.728108 3.100445 4.681396 2.639883 3.442868 2.172131 4.499815 5.198741 3.838864 5.799981 3.905569 1.094750 2.634861 3.410164 2.165422 5.904538 7.038905 3.154362 7.210295 8.163879 8.243442 3.984239 4.869313 4.712140 5.421781 4.059365 4.998358 0.000000 2.932266 7.516449 6.858379 5.002049 5.579113 5.384776 4.626268 3.949394 3.460397 5.950906 6.288345 5.793104 6.163168 3.446236 2.180300 4.924824 2.183445 1.092907 6.184931 7.224377 5.001677 7.255927 8.161946 8.179094 5.682608 6.079935 5.684824 6.945939 5.248032 4.347388 2.507130 0.000000 5.421986 4.426241 5.472820 2.648058 5.755495 2.661041 3.938334 2.825810 3.480927 4.804711 3.838107 4.655167 2.170408 3.290819 4.371092 4.511119 4.187558 4.681419 1.094894 3.440290 3.956691 2.188255 3.919926 3.449066 4.930849 4.584761 3.234938 5.740767 5.121148 3.458847 5.171820 5.620504 0.000000 6.375818 2.572157 6.208196 6.418170 7.975713 2.731981 5.645390 3.877146 5.162993 4.255573 2.878369 5.354951 2.177777 4.113613 6.308014 6.964790 5.486884 6.467912 3.445084 1.092578 7.266733 3.924267 2.180651 3.445485 8.570508 8.654880 7.420344 4.631016 4.480527 3.506828 7.272057 7.508398 4.338260 0.000000 6.604633 5.917893 7.761411 4.801193 8.186725 4.639120 6.445687 5.057406 5.942060 6.996211 5.737813 7.032797 3.436467 5.076949 6.720606 6.957782 5.942279 6.728910 2.173732 3.927387 6.205525 1.095623 3.439839 2.180172 6.904031 6.141201 4.783528 7.816685 7.343118 4.757349 7.565418 7.560540 2.521296 5.019843 0.000000 7.412784 4.673724 8.279617 7.560496 9.863685 4.668159 7.598478 5.704311 7.052262 6.614341 5.128078 7.499141 3.431301 5.642691 8.109704 8.740577 6.919682 8.072804 3.920545 2.171566 8.691486 3.439787 1.095241 2.179424 9.833861 9.568533 8.212861 7.022796 6.896948 4.791695 9.124905 9.052296 5.015077 2.505454 4.346916 0.000000 7.514346 6.012082 8.920068 6.942459 9.958537 5.376112 7.918893 6.155976 7.359982 7.700365 6.222353 8.171576 3.919736 6.027222 8.280384 8.746349 7.109581 8.184038 3.442199 3.445543 8.278172 2.181300 2.180579 1.095375 9.162647 8.548770 7.173636 8.323847 8.038227 5.307469 9.250369 9.078749 4.356873 4.350116 2.513209 2.512616 0.000000 8.353729 8.115385 5.409709 3.338075 2.931026 6.810182 4.374465 6.159397 5.006639 6.790952 7.212916 5.397295 7.535780 6.999078 4.877125 2.963968 6.861493 5.888414 7.032248 8.932871 2.204426 8.075032 9.767079 9.393569 1.087835 2.274202 3.327879 7.534420 7.031070 7.946881 4.293752 6.150489 5.985316 9.465863 7.988837 10.838436 10.234481 0.000000 8.365237 8.806637 7.148018 3.337020 5.282605 7.259179 5.789150 6.717533 6.016279 8.107871 8.022518 6.936299 7.472648 7.273682 5.966168 4.748916 7.182524 6.567260 6.506502 8.828023 3.336659 7.139155 9.294660 8.545837 2.266613 1.087848 2.213113 8.982985 8.397494 8.004128 5.785678 6.839718 5.437735 9.619828 6.693641 10.380639 9.165705 2.761432 0.000000 6.707437 6.912861 6.528922 2.112351 5.627712 5.228306 4.925588 4.915384 4.784289 6.772206 6.233850 6.008778 5.057875 5.333503 5.117369 4.578537 5.587269 5.505083 3.896699 6.323813 3.260457 4.381195 6.623957 5.793400 3.347862 2.280637 1.087090 7.721666 7.085741 5.808044 5.465779 6.086166 2.899131 7.228881 3.928761 7.700492 6.400457 4.390065 2.784885 0.000000 0.2037096 0.1541604 0.1345687 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= 293 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 18528 NPrTT= 95871 LenC2= 16040 LenP2D= 50493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.15D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1638.23440371462 -1637.59016252904 0.644241185583 -1638.39471724536 -0.804554716317 -1638.74925341839 -0.354536173030 -1638.76193360884 -0.012680190449 -1638.77373898600 -0.011805377161 -1638.77559390239 -0.001854916397 -1638.77575851286 -0.000164610470 -1638.77582206648 -0.000063553621 -1638.77582682788 -0.000004761398 -1638.77589355971 -0.000066731832 -1638.77590005781 -0.000006498093 -1638.77589655464 0.000003503169 -1638.77590119068 -0.000004636038 -1638.77590130462 -0.000000113944 -1638.77590131038 -0.000000005753 -1638.77590131088 -0.000000000505 -1638.77590131091 -0.000000000029 -1638.77590131094 -0.000000000030 -1638.77590131 19 1.633241142011e+03 -9.047191004021e+03 3.172874444443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97611298e-02 -2.74064035e+00 -8.87417068e-02 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017963435 -0.038921048 0.019723925 -0.050182089 0.050213349 -0.020833443 0.028672472 0.064205643 -0.025085371 0.004101826 0.000426554 -0.001817397 0.061325609 0.045988224 -0.008953367 0.009693329 -0.006905130 -0.002617413 -0.014387605 -0.016147017 0.001108664 -0.003022971 0.008051256 -0.002300301 0.002204637 0.010071359 -0.000982726 -0.001952907 0.014276822 0.022297086 0.035981058 -0.045830640 0.016610152 -0.015262090 -0.051921783 0.017934207 0.007687085 0.007435951 0.011141588 -0.005213739 0.003180101 -0.002096397 0.005612833 0.004111275 -0.000996880 -0.047180173 -0.036395709 0.012058743 0.009301434 0.020148352 -0.011247112 0.007615246 -0.005081370 0.003175109 0.006735838 -0.000958126 0.001294853 -0.003822164 0.006957040 0.007064028 -0.007182698 0.012155877 0.009284408 0.002657714 -0.007010199 -0.006283821 -0.010085576 0.002789729 -0.000290146 -0.007434087 -0.004220028 -0.007390269 0.001700824 -0.004465126 -0.003986132 0.005854525 0.002597477 0.000288940 -0.008348780 -0.001923290 0.000730109 0.001762632 -0.010968520 -0.008483190 0.000778069 -0.004556446 -0.005077129 0.000751910 0.000979637 -0.000021562 0.000667721 0.001364844 -0.000154221 0.000462046 -0.001211476 0.000904080 0.001553297 0.001026310 0.001193019 0.000706200 -0.001829098 -0.000116552 0.001434938 -0.002800587 -0.003171298 -0.003336356 0.000812530 0.000155467 -0.003104716 -0.001831899 -0.003215258 0.005852151 0.004328703 0.001490469 0.002503437 -0.007435590 -0.005568195 -0.007137446 -0.010707950 -0.005766668 0.064205643 0.016835330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1638.79784649247 -1638.79808642307 -0.000239930599 -1638.79806862797 0.000017795099 -1638.79808983239 -0.000021204422 -1638.79826695662 -0.000177124228 -1638.79827094240 -0.000003985785 -1638.79826536532 0.000005577084 -1638.79827349878 -0.000008133467 -1638.79827388049 -0.000000381707 -1638.79827388902 -0.000000008527 -1638.79827388967 -0.000000000653 -1638.79827388967 0.000000000005 -1638.79827388974 -0.000000000071 -1638.79827389 13 1.631971207166e+03 -8.961702935598e+03 3.130821675011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720676 -18.866877 -18.780837 -18.762676 -18.757740 -14.072579 -14.071442 -10.046866 -10.031112 -10.026954 -9.994666 -9.994545 -9.990875 -9.990011 -9.987689 -9.965144 -9.947232 -9.945487 -9.944942 -9.944760 -9.944215 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0.129841 0.131863 0.135819 0.141750 0.143251 0.154462 0.157873 0.160152 0.175456 0.185471 0.192719 0.194796 0.201925 0.206770 0.213577 0.215137 0.225445 0.235031 0.235882 0.245428 0.246512 0.250789 0.255672 0.262182 0.262740 0.270068 0.276444 0.281266 0.289710 0.292486 0.297005 0.306924 0.309812 0.315798 0.317890 0.321110 0.328016 0.331902 0.336093 0.340948 0.343494 0.348399 0.353852 0.355602 0.361139 0.365517 0.366538 0.368997 0.381469 0.383868 0.386253 0.389876 0.393069 0.398309 0.405026 0.415670 0.418576 0.427120 0.429892 0.434609 0.438768 0.449927 0.452280 0.454831 0.464388 0.468119 0.478020 0.495113 0.499050 0.503284 0.509455 0.513623 0.523674 0.525860 0.532624 0.553033 0.562257 0.567216 0.577863 0.585757 0.595821 0.601520 0.608150 0.612719 0.622184 0.627554 0.633762 0.650465 0.659968 0.662262 0.668166 0.682160 0.687401 0.699223 0.700468 0.708006 0.731071 0.738381 0.758448 0.769679 0.778988 0.787458 0.801086 0.818596 0.829565 0.837452 0.870354 0.877732 0.883777 0.891054 0.900707 0.912252 0.919645 0.926152 0.941527 0.951777 0.960196 0.963234 0.980864 0.988395 0.994312 1.005644 1.026966 1.032042 1.048321 1.058819 1.088287 1.097436 1.110334 1.115240 1.128149 1.139821 1.149196 1.151951 1.191284 1.196508 1.222874 1.230294 1.284754 1.307697 1.332455 1.350003 1.406563 1.426560 1.486597 1.545326 1.556914 1.653302 1.686862 1.707119 1.753025 5.859056 5.892169 5.895547 8.804275 22.243184 22.329832 22.332992 22.389096 22.401461 22.508400 22.513320 22.519196 22.530263 22.552274 22.562925 22.590478 22.617751 22.626254 22.642570 22.660863 22.676494 22.690396 22.750482 22.765829 31.539871 31.551729 41.479706 41.520522 41.537107 41.549808 217.708192 137.016871 29.115546 29.116364 29.116659 29.116808 22.043866 22.044637 15.956562 15.957159 15.957163 15.956017 15.954332 15.956030 15.955211 15.955147 15.956084 15.954656 15.953856 15.955301 15.953036 15.954564 15.953190 15.954004 15.955545 15.954562 15.955647 15.956240 21.398150 20.478990 20.497611 20.497743 2.485900 2.419899 2.456871 2.655506 2.057190 2.153839 1.964923 1.626226 2.226762 1.821974 1.692867 1.705796 1.696852 2.038263 1.613908 1.771680 1.727109 1.784968 1.564040 1.662246 1.683579 1.535829 1.602645 1.532723 1.431504 1.380145 1.681933 1.575971 1.282690 1.290415 1.506076 1.551517 1.602939 1.508939 1.324240 1.394477 1.459458 1.473874 1.938647 1.439053 1.219934 1.846138 1.796086 1.720021 1.389477 1.909761 1.521837 1.890584 2.141117 1.710623 1.744463 1.260094 1.493171 1.562250 1.594543 2.257314 1.632658 1.618223 2.055906 1.368621 2.143400 1.649419 1.386158 1.943424 2.112768 2.360023 1.786568 1.983865 1.636024 1.685052 1.753746 1.903039 1.494944 2.142114 2.345674 2.043143 1.941768 1.939289 1.776711 1.584391 1.980738 1.676277 1.527612 1.662057 1.475216 1.646046 1.382096 1.607443 1.579399 1.280106 1.764312 1.384001 1.488463 1.474792 1.616507 1.723192 1.496620 1.391002 1.789963 1.836732 1.955869 1.754395 1.266451 1.791434 1.465132 1.377477 1.384616 1.427658 1.388851 1.549289 1.461026 1.457605 1.550752 1.470751 1.593929 1.406103 1.757354 1.673122 1.415365 1.550727 1.726097 1.643022 1.718867 1.591232 1.662865 1.518636 1.766439 1.791295 1.867325 1.751922 1.783358 1.711796 1.850853 1.898626 1.965290 1.928164 1.920946 1.936630 2.316479 1.774955 2.077610 2.228423 1.823680 2.028148 1.987145 1.712494 1.967335 1.947465 1.845171 1.911172 2.158641 2.163315 1.926457 2.366110 2.204012 2.195064 2.320234 2.089699 2.770875 2.459603 2.487424 2.517039 2.106797 2.234434 2.480646 2.316580 2.081513 2.074606 2.172249 2.451747 3.011666 2.439800 2.728539 2.394938 2.889515 2.308034 2.224912 2.216806 2.504729 2.198719 2.430055 2.146901 2.624369 2.671577 2.369983 2.669371 2.749558 2.600689 2.511502 2.690352 2.695392 2.651903 2.746933 2.606158 2.587520 2.705606 2.538491 2.702136 2.623102 2.641474 2.772732 2.768856 2.796532 2.880152 2.828123 2.961730 2.876253 2.771003 2.899758 2.849446 2.938447 2.918047 2.945888 2.964033 2.840833 2.955038 3.104452 2.894415 2.940011 2.714193 2.816322 2.926343 2.908063 3.026822 3.136325 2.636008 2.706744 3.101844 3.201720 2.849088 2.791082 2.810417 2.885688 3.004936 3.018739 2.998532 4.247173 4.390828 5.083281 5.143888 5.243819 5.356235 16.518224 16.523154 16.569282 34.868591 57.406653 57.405851 57.406424 57.403569 57.403204 57.400713 57.400933 57.407391 57.407090 57.404661 57.407174 57.390746 57.392176 57.392573 57.398462 57.396604 57.401206 57.387854 57.384617 57.382545 80.072383 80.071774 105.843294 105.845875 105.843580 105.842217 561.938448 1.631971207166D+03 PT8556.800S 2017-11-17T01:09:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.010153 -0.175485 -0.126534 -0.242174 -0.113553 -0.347442 -0.324305 0.327467 0.308807 -0.701794 0.160403 0.188699 0.397719 -0.287410 -0.318981 0.088587 -0.186231 -0.236793 -0.352326 -0.344955 0.253921 -0.222933 -0.233880 -0.250630 -0.345485 -0.268053 -0.148260 0.291415 0.276709 0.295514 0.272355 0.261915 0.283144 0.283382 0.228777 0.235218 0.234783 0.291425 0.271331 0.265500 0.00000 -14.07258 -14.07144 -10.04687 -10.03111 -10.02695 -9.99467 -9.99455 -9.99087 -9.99001 -9.98769 -9.96514 -9.94723 -9.94549 -9.94494 -9.94476 -9.94422 -9.93332 -9.92322 -9.92285 -9.92136 -9.92096 -9.92067 -9.19966 -7.02553 -7.01168 -7.01124 -1.05525 -0.99728 -0.97690 -0.96953 -0.90799 -0.88380 -0.82940 -0.79120 -0.77741 -0.76813 -0.73876 -0.72258 -0.71862 -0.69878 -0.69224 -0.67911 -0.63170 -0.60932 -0.59681 -0.57828 -0.57711 -0.56583 -0.55605 -0.54072 -0.52062 -0.51393 -0.49288 -0.47217 -0.46985 -0.46011 -0.45692 -0.45014 -0.44203 -0.43303 -0.42222 -0.42187 -0.40915 -0.40693 -0.39710 -0.39699 -0.39088 -0.38947 -0.38037 -0.37989 -0.37585 -0.37011 -0.36489 -0.36265 -0.35679 -0.35134 -0.34581 -0.33832 -0.32919 -0.32293 -0.31833 -0.28665 -0.28544 -0.28425 -0.27101 -0.26060 -0.25433 -0.24346 -0.24296 -0.23190 -0.22786 -0.21766 -0.21187 -0.12283 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01013 1.09015 0.92669 1.79937 1.78927 1.79880 0.22746 0.22845 0.22795 0.88145 0.75087 0.86942 0.88904 0.70721 0.89875 1.13253 0.85914 0.97726 0.85957 1.10283 1.19554 1.07498 0.30917 0.33802 0.34924 1.13255 0.85911 0.98112 0.85471 1.17117 1.14716 1.05053 0.34818 0.29264 0.33329 1.13240 0.85924 0.95792 0.90091 1.17476 1.11639 1.12449 0.33496 0.31148 0.31837 1.13257 0.85907 0.98336 0.86226 1.11003 1.09933 1.14877 0.25608 0.32426 0.36447 1.15917 0.83095 0.81329 0.77827 1.04513 0.96067 1.08157 0.26747 0.07932 0.30947 1.15922 0.83088 0.81671 0.77190 1.01212 0.96102 1.10729 0.19187 0.09090 0.35408 1.17435 0.81390 0.75864 0.36289 0.88996 0.86164 0.82685 -0.14721 0.03969 0.12507 1.17432 0.81393 0.75642 0.36595 0.90150 0.84093 0.84417 -0.11668 0.02059 0.08267 1.17419 0.81407 0.72470 0.71348 0.84948 0.96975 0.89799 0.08279 0.29242 0.15627 1.17456 0.81403 0.78967 0.26866 0.84555 0.82667 0.80038 0.08719 0.11196 0.13281 1.17459 0.81400 0.79286 0.26452 0.85525 0.81999 0.78974 0.08025 0.09003 0.13542 1.17438 0.81401 0.76047 0.35410 0.86970 0.86253 0.83817 -0.16432 0.06536 0.01796 1.17433 0.81396 0.75102 0.54772 0.95355 0.87018 0.80911 0.18758 0.03562 0.12604 1.17436 0.81401 0.75367 0.55266 0.94336 0.87588 0.80259 0.18097 0.06545 0.15815 1.17452 0.81395 0.78716 0.29855 0.82968 0.84012 0.81661 0.09677 0.12970 0.15213 1.17449 0.81394 0.74653 0.68884 0.91510 0.79463 0.82839 -0.01750 0.02742 0.16331 1.17436 0.81407 0.75177 0.54683 0.90209 0.89307 0.82619 -0.00570 0.14267 0.20350 1.17437 0.81396 0.75409 0.54752 0.94763 0.83419 0.83703 0.17788 0.15948 0.10788 1.17439 0.81404 0.75574 0.53629 0.90022 0.84873 0.86489 0.03612 0.19956 0.20613 1.17441 0.81392 0.77114 0.36379 0.76977 0.88314 0.89474 -0.05348 0.06160 0.05020 1.17441 0.81413 0.75498 0.52601 0.91102 0.83856 0.85638 -0.04433 0.20166 0.17879 1.17442 0.81414 0.75601 0.53424 0.93836 0.82587 0.84012 0.14277 0.12424 0.07223 1.17442 0.81416 0.75600 0.54096 0.92210 0.82788 0.85127 0.05662 0.14881 0.15103 1.17438 0.81414 0.75709 0.54360 0.96199 0.82919 0.82606 0.18563 0.11713 0.11774 1.17437 0.81423 0.75609 0.49093 0.89795 0.86272 0.86811 0.01168 0.18028 0.19269 1.17449 0.81405 0.77954 0.46185 0.96164 0.78929 0.77830 0.09849 0.14549 0.13734 0.50307 0.20362 0.50345 0.21983 0.50814 0.19604 0.51239 0.21316 0.51016 0.22538 0.51421 0.21796 0.51254 0.21842 0.51574 0.25787 0.51500 0.25214 0.51520 0.25186 0.50645 0.20522 0.50830 0.22619 0.50867 0.22861 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.037562 -0.198291 -0.170457 -0.230929 -0.140204 -0.325299 -0.295975 0.294222 0.316193 -0.675138 0.148531 0.183358 0.407642 -0.269124 -0.321089 0.060831 -0.135135 -0.248851 -0.354032 -0.336097 0.270773 -0.211602 -0.222388 -0.243257 -0.326951 -0.249046 -0.140500 0.293310 0.276720 0.295824 0.274445 0.264461 0.267825 0.269043 0.226396 0.232853 0.232941 0.288331 0.265511 0.262718 0.00000 -1.84189662e-01 -2.80710212e+00 -3.29651975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4682 -7.1349 -0.8379 7.1992 -153.0768 -180.9948 -148.1790 -13.6649 -2.8167 17.3974 7.6734 -20.2446 12.5712 -13.6649 -2.8167 17.3974 -30.8055 30.0396 -113.7200 13.4600 -52.7048 -71.7457 35.5074 10.9293 -39.3974 -12.9465 -5396.1746 -3798.5213 -3007.5061 -334.9507 3.4961 -202.2581 325.0598 58.2034 354.7512 -1717.5978 -1339.0134 -988.8331 164.4975 9.5772 -98.8384 0 -1638.7982739 6.422E-9 1.676E-4 5.7049998,-15.0513537,9.3463539,-10.1595198,-2.0941143,12.9345347 C01 [X(C20H13Cl1N2O4)] -0.1841897 -2.8071021 -0.329652 @ -0.000044714 -0.000090009 0.000060213 -0.000110417 0.000168798 -0.000301439 0.000137591 0.000252276 -0.000111380 0.000022189 0.000349871 -0.000360583 0.000011618 0.000061989 -0.000104975 -0.000219699 0.000283751 -0.000496712 0.000221881 0.000363325 -0.000265401 0.000144116 -0.000105042 0.000153955 0.000017006 0.000001423 0.000095743 0.000068140 0.000198357 -0.000126489 0.000117738 -0.000502605 0.000728921 -0.000348867 -0.000513102 0.000198965 0.000017248 0.000096541 0.000211077 -0.000029047 -0.000240624 0.000124684 -0.000114253 -0.000073701 0.000065399 -0.000058678 -0.000275911 0.000254466 0.000070636 0.000347412 -0.000176199 -0.000002364 -0.000020717 0.000029681 -0.000038728 -0.000035699 -0.000094116 0.000048113 -0.000047093 -0.000066062 0.000057583 -0.000323535 0.000221719 0.000016937 0.000029525 0.000004883 0.000075577 -0.000081927 -0.000059979 -0.000029901 0.000013678 0.000059433 -0.000067446 0.000203928 -0.000292781 0.000018151 -0.000049834 0.000032012 0.000092024 -0.000160212 0.000159904 0.000009691 0.000016029 -0.000075524 -0.000029338 -0.000045544 0.000019879 0.000024913 0.000005896 0.000006798 0.000009430 0.000001448 -0.000005777 -0.000011363 0.000023850 -0.000033253 -0.000059032 0.000020261 0.000011716 -0.000003911 0.000025625 -0.000014413 -0.000008788 0.000010368 0.000039848 0.000019511 0.000001900 -0.000001284 0.000023941 0.000026957 0.000027650 -0.000061029 0.000017770 -0.000010831 -0.000061921 -0.000000030 0.000050755 0.000075462 0.000044609 0.000039498 367.6779999999997 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213507 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H13ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.6779999999997 0 1 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19971.inp" -scrdir="/scratch/" chk=000213507-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 000213507 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000764 0.000162 0.101216 0.027356 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.356006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2560.1117879720 304 712 304 98 98 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 40 40 40 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 0 367.6779999999997 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.385555 0.000000 8.226918 3.928102 0.000000 6.156773 5.586016 4.559358 0.000000 7.763677 6.227994 2.904105 3.651848 0.000000 5.223433 2.348268 4.131378 3.937698 5.343012 0.000000 6.069695 4.179713 2.356863 2.853318 2.381694 2.989128 0.000000 4.113957 3.656101 4.354731 3.489830 4.803899 1.436680 2.514851 0.000000 4.635561 4.363103 3.665873 2.963315 3.489856 2.516054 1.436528 1.426537 0.000000 6.612605 2.447215 2.451153 4.926701 4.408775 2.492077 2.482685 2.851673 2.835744 0.000000 6.375278 1.256951 3.360651 4.721912 5.288101 1.419356 3.084522 2.503595 3.132640 1.532794 0.000000 7.002456 3.386929 1.249455 4.003941 2.968153 3.080226 1.433345 3.150862 2.519638 1.530816 2.498338 0.000000 5.444455 2.826671 5.319229 4.341959 6.490900 1.456750 4.228748 2.474490 3.699095 3.851507 2.488097 4.394664 0.000000 2.782867 4.669009 5.744661 4.308264 5.928671 2.448233 3.792631 1.420679 2.454443 4.062880 3.635982 4.519471 2.929514 0.000000 4.093775 5.737067 4.697254 3.465876 3.700530 3.794801 2.447314 2.456069 1.420583 4.029332 4.489586 3.650337 4.850195 2.811183 0.000000 6.819544 5.439448 2.827951 2.511427 1.255082 4.277774 1.463708 3.721533 2.485204 3.844052 4.444694 2.492670 5.339577 4.856401 2.916875 0.000000 1.819453 5.961517 6.424481 4.621916 6.020577 3.738079 4.250482 2.444369 2.816134 4.961211 4.843278 5.211847 4.279065 1.401178 2.414853 5.053792 0.000000 2.793012 6.437716 6.010321 4.278539 5.073324 4.292064 3.753531 2.856506 2.468376 4.974341 5.216882 4.887163 5.103539 2.456787 1.406016 4.268362 1.410159 0.000000 5.528959 3.996518 5.859936 3.702719 6.559518 2.467058 4.536211 3.018015 4.014790 4.847666 3.621983 5.012561 1.415428 3.334552 5.004899 5.332411 4.453187 5.201409 0.000000 6.073759 2.927574 6.252083 5.745018 7.756284 2.500395 5.453711 3.610379 4.925945 4.537255 3.066475 5.384044 1.414088 3.809933 6.055015 6.653738 5.184949 6.184304 2.456268 0.000000 6.753019 6.050316 4.016035 1.418468 2.378614 4.615272 2.489073 4.037303 3.030743 4.892034 5.112962 3.664427 5.347722 4.986268 3.310856 1.467265 5.116564 4.408993 4.952113 6.743345 0.000000 6.212861 4.955975 7.160669 4.768868 7.876352 3.763690 5.930420 4.355953 5.397145 6.160470 4.824371 6.377534 2.444025 4.417712 6.299824 6.646673 5.462036 6.340024 1.410892 2.831780 6.113196 0.000000 6.708251 4.140410 7.479856 6.475896 8.892205 3.784366 6.654601 4.785490 6.103765 5.918551 4.421217 6.669823 2.440443 4.789918 7.162003 7.741370 6.076798 7.170000 2.825324 1.412488 7.629651 2.445952 0.000000 6.772223 5.018964 7.883438 6.074249 8.951770 4.280762 6.861891 5.091129 6.305296 6.616642 5.151464 7.100629 2.824362 5.047180 7.271579 7.745318 6.199542 7.241209 2.449746 2.453924 7.366736 1.414725 1.413947 0.000000 7.613846 7.381907 5.130154 2.292584 3.020031 5.960354 3.835693 5.348267 4.336619 6.256642 6.488794 4.957709 6.574127 6.163662 4.342192 2.591676 6.120425 5.300196 5.991232 7.976895 1.394483 7.003053 8.754314 8.334708 0.000000 7.619829 7.779018 6.135899 2.289163 4.379055 6.226365 4.709386 5.684603 4.958051 7.022536 6.962127 5.867586 6.532243 6.324810 4.999989 3.725206 6.308276 5.700400 5.669277 7.911414 2.282140 6.447749 8.477673 7.840805 1.438166 0.000000 6.762021 6.783652 5.818806 1.398351 4.624551 5.133868 4.227112 4.700080 4.267523 6.312508 6.008032 5.370121 5.264258 5.290910 4.535096 3.653023 5.460335 5.129779 4.314151 6.619567 2.254413 5.063254 7.121535 6.459204 2.269611 1.389342 0.000000 7.591061 2.541117 2.563598 5.874229 4.979413 3.390809 3.389529 3.922027 3.909002 1.098190 2.137519 2.138438 4.619846 5.079408 5.046366 4.616116 5.991708 6.002932 5.699339 5.085312 5.754653 6.942058 6.446944 7.266402 7.079049 7.906789 7.248011 0.000000 5.908094 3.221442 3.235727 5.233095 4.635241 2.740703 2.705512 2.652092 2.617710 1.104879 2.190121 2.184728 4.151487 3.610852 3.544760 4.093670 4.333399 4.330679 5.173610 4.814576 5.166727 6.500172 6.219698 6.948420 6.521959 7.312556 6.619262 1.805035 0.000000 2.913855 4.663355 6.444163 5.046319 6.912859 2.647194 4.683112 2.175435 3.443369 4.566468 3.845497 5.239530 2.660764 1.092978 3.904094 5.809777 2.172484 3.445825 3.169682 3.193751 5.883165 4.005188 4.029986 4.379129 7.057040 7.087972 5.939291 5.491386 4.176330 0.000000 4.957931 6.433715 4.687432 3.728109 3.100445 4.681397 2.639883 3.442869 2.172131 4.499815 5.198741 3.838864 5.799981 3.905570 1.094750 2.634861 3.410164 2.165423 5.904538 7.038906 3.154363 7.210295 8.163879 8.243443 3.984239 4.869313 4.712140 5.421781 4.059365 4.998358 0.000000 2.932267 7.516450 6.858380 5.002049 5.579113 5.384775 4.626267 3.949393 3.460396 5.950906 6.288345 5.793104 6.163168 3.446237 2.180300 4.924824 2.183445 1.092907 6.184931 7.224377 5.001677 7.255927 8.161946 8.179094 5.682607 6.079935 5.684824 6.945939 5.248033 4.347388 2.507129 0.000000 5.421986 4.426241 5.472820 2.648058 5.755496 2.661041 3.938333 2.825810 3.480927 4.804711 3.838107 4.655167 2.170408 3.290819 4.371092 4.511119 4.187558 4.681419 1.094895 3.440290 3.956691 2.188255 3.919927 3.449066 4.930848 4.584760 3.234938 5.740767 5.121148 3.458847 5.171820 5.620504 0.000000 6.375818 2.572157 6.208196 6.418170 7.975712 2.731980 5.645389 3.877146 5.162992 4.255572 2.878368 5.354951 2.177777 4.113612 6.308014 6.964789 5.486883 6.467911 3.445084 1.092578 7.266733 3.924267 2.180651 3.445485 8.570507 8.654879 7.420343 4.631016 4.480526 3.506828 7.272057 7.508397 4.338260 0.000000 6.604633 5.917893 7.761411 4.801194 8.186726 4.639120 6.445687 5.057406 5.942060 6.996211 5.737813 7.032797 3.436467 5.076949 6.720606 6.957783 5.942280 6.728910 2.173733 3.927388 6.205525 1.095624 3.439840 2.180172 6.904031 6.141202 4.783528 7.816686 7.343118 4.757349 7.565419 7.560540 2.521296 5.019843 0.000000 7.412783 4.673724 8.279617 7.560496 9.863685 4.668159 7.598478 5.704311 7.052262 6.614341 5.128078 7.499141 3.431301 5.642690 8.109704 8.740577 6.919682 8.072804 3.920545 2.171567 8.691486 3.439787 1.095241 2.179423 9.833861 9.568533 8.212861 7.022796 6.896949 4.791695 9.124905 9.052296 5.015078 2.505455 4.346916 0.000000 7.514345 6.012081 8.920067 6.942459 9.958537 5.376112 7.918892 6.155975 7.359982 7.700364 6.222353 8.171576 3.919736 6.027221 8.280384 8.746349 7.109581 8.184037 3.442199 3.445542 8.278171 2.181300 2.180579 1.095375 9.162647 8.548770 7.173635 8.323847 8.038226 5.307469 9.250369 9.078749 4.356873 4.350116 2.513209 2.512615 0.000000 8.353728 8.115385 5.409709 3.338074 2.931026 6.810182 4.374465 6.159397 5.006638 6.790952 7.212915 5.397294 7.535779 6.999078 4.877125 2.963967 6.861493 5.888414 7.032247 8.932870 2.204425 8.075031 9.767079 9.393569 1.087835 2.274201 3.327879 7.534420 7.031070 7.946880 4.293752 6.150488 5.985315 9.465863 7.988837 10.838435 10.234480 0.000000 8.365238 8.806637 7.148018 3.337020 5.282605 7.259179 5.789150 6.717533 6.016279 8.107871 8.022518 6.936299 7.472648 7.273683 5.966168 4.748916 7.182524 6.567261 6.506502 8.828023 3.336659 7.139155 9.294661 8.545836 2.266612 1.087848 2.213113 8.982985 8.397494 8.004128 5.785678 6.839718 5.437734 9.619828 6.693641 10.380639 9.165704 2.761431 0.000000 6.707437 6.912861 6.528922 2.112352 5.627713 5.228307 4.925588 4.915385 4.784290 6.772206 6.233850 6.008778 5.057875 5.333503 5.117369 4.578538 5.587269 5.505084 3.896699 6.323813 3.260458 4.381195 6.623957 5.793400 3.347862 2.280638 1.087091 7.721666 7.085742 5.808044 5.465780 6.086166 2.899131 7.228881 3.928761 7.700492 6.400457 4.390065 2.784885 0.000000 C20H13ClN2O4 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 0 367.6779999999997 AuxInfo=1/0/N:24,22,23,26,19,20,25,18,15,27,14,10,17,13,9,8,21,11,12,16,1,6,7,2,3,5,4/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:40ClO1O1OO1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s2s6s10;s3s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s4s16;s19;s20;s22s23;s21;s25;s4s26;s10;s10;s14;s15;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2037096 0.1541604 0.1345687 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= 18528 NPrTT= 95871 LenC2= 16040 LenP2D= 50493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.15D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1638.25842740595 -1637.35097822785 0.907449178093 -1638.27048867518 -0.919510447328 -1638.76898868771 -0.498500012527 -1638.78258339597 -0.013594708260 -1638.79510363796 -0.012520241993 -1638.79778640927 -0.002682771310 -1638.79796008181 -0.000173672535 -1638.79810820858 -0.000148126768 -1638.79811385808 -0.000005649501 -1638.79822478463 -0.000110926552 -1638.79822858287 -0.000003798245 -1638.79822411518 0.000004467693 -1638.79823200409 -0.000007888904 -1638.79823230505 -0.000000300962 -1638.79823231602 -0.000000010975 -1638.79823231672 -0.000000000699 -1638.79823231684 -0.000000000115 -1638.79823231689 -0.000000000052 -1638.79823232 19 1.631971463558e+03 -8.961703280208e+03 3.130821796362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.51D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.35D+02 3.55D+00. 120 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.07D+00 1.18D-01. 120 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.19D-03 2.44D-03. 109 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.85D-07 4.44D-05. 22 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.47D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.13D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 614 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.069 3.155 243.588 -13.053 22.709 227.331 587.482 -1.948 498.082 -53.193 85.021 440.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8107.200S 2017-11-17T01:43:13.000+01:00 -100.72067 -18.86687 -18.78085 -18.76267 -18.75774 -14.07258 -14.07144 -10.04687 -10.03110 -10.02694 -9.99466 -9.99455 -9.99087 -9.99001 -9.98768 -9.96515 -9.94723 -9.94547 -9.94494 -9.94475 -9.94421 -9.93331 -9.92323 -9.92286 -9.92137 -9.92096 -9.92067 -9.19966 -7.02552 -7.01167 -7.01124 -1.05525 -0.99728 -0.97690 -0.96953 -0.90798 -0.88380 -0.82940 -0.79120 -0.77740 -0.76813 -0.73876 -0.72258 -0.71861 -0.69878 -0.69224 -0.67911 -0.63170 -0.60931 -0.59681 -0.57828 -0.57711 -0.56583 -0.55605 -0.54072 -0.52062 -0.51393 -0.49288 -0.47217 -0.46985 -0.46011 -0.45692 -0.45014 -0.44203 -0.43303 -0.42222 -0.42187 -0.40915 -0.40693 -0.39710 -0.39699 -0.39088 -0.38947 -0.38037 -0.37988 -0.37584 -0.37011 -0.36488 -0.36265 -0.35679 -0.35134 -0.34580 -0.33833 -0.32919 -0.32293 -0.31833 -0.28666 -0.28544 -0.28425 -0.27100 -0.26060 -0.25433 -0.24347 -0.24297 -0.23190 -0.22786 -0.21766 -0.21186 -0.12284 -0.08217 -0.07611 -0.06503 -0.05394 -0.05083 -0.03847 -0.03029 -0.01963 0.01496 0.03921 0.05487 0.05940 0.06744 0.07999 0.08365 0.08838 0.09455 0.10291 0.11053 0.11499 0.12065 0.12492 0.12704 0.12984 0.13187 0.13583 0.14176 0.14328 0.15447 0.15790 0.16017 0.17547 0.18548 0.19276 0.19483 0.20200 0.20681 0.21356 0.21520 0.22545 0.23506 0.23588 0.24546 0.24652 0.25079 0.25569 0.26218 0.26273 0.27010 0.27644 0.28127 0.28976 0.29248 0.29702 0.30692 0.30987 0.31580 0.31790 0.32113 0.32803 0.33186 0.33612 0.34094 0.34350 0.34840 0.35388 0.35564 0.36114 0.36558 0.36655 0.36901 0.38147 0.38386 0.38626 0.38989 0.39309 0.39833 0.40503 0.41570 0.41855 0.42711 0.42991 0.43469 0.43880 0.44993 0.45226 0.45491 0.46439 0.46813 0.47804 0.49513 0.49909 0.50332 0.50946 0.51366 0.52370 0.52590 0.53263 0.55305 0.56230 0.56727 0.57788 0.58576 0.59586 0.60157 0.60817 0.61275 0.62221 0.62759 0.63378 0.65046 0.65997 0.66227 0.66822 0.68221 0.68737 0.69924 0.70048 0.70801 0.73108 0.73840 0.75847 0.76968 0.77898 0.78747 0.80109 0.81864 0.82957 0.83746 0.87038 0.87772 0.88377 0.89106 0.90070 0.91226 0.91966 0.92614 0.94151 0.95183 0.96022 0.96321 0.98091 0.98840 0.99436 1.00565 1.02699 1.03202 1.04833 1.05882 1.08827 1.09741 1.11035 1.11523 1.12813 1.13984 1.14920 1.15199 1.19126 1.19650 1.22293 1.23037 1.28472 1.30771 1.33246 1.35002 1.40652 1.42656 1.48665 1.54538 1.55697 1.65333 1.68689 1.70718 1.75300 5.85901 5.89215 5.89553 8.80426 22.24319 22.32983 22.33299 22.38910 22.40146 22.50840 22.51333 22.51920 22.53026 22.55227 22.56293 22.59048 22.61775 22.62625 22.64257 22.66087 22.67649 22.69040 22.75049 22.76582 31.53987 31.55174 41.47971 41.52052 41.53710 41.54981 217.70819 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.037541 -0.198392 -0.170543 -0.230981 -0.140158 -0.325599 -0.296132 0.294288 0.316279 -0.674971 0.148760 0.183493 0.407623 -0.269029 -0.321059 0.060653 -0.135169 -0.248878 -0.354001 -0.336070 0.270891 -0.211531 -0.222292 -0.243317 -0.326948 -0.249068 -0.140525 0.293262 0.276664 0.295811 0.274480 0.264457 0.267713 0.269063 0.226364 0.232826 0.232966 0.288342 0.265500 0.262770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C -0.037541 -0.198392 -0.170543 -0.230981 -0.140158 -0.325599 -0.296132 0.294288 0.316279 -0.105045 0.148760 0.183493 0.407623 0.026782 -0.046580 0.060653 -0.135169 0.015579 -0.086288 -0.067007 0.270891 0.014833 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