Gaussian 09 GINC-KIMIK2031 CBGUSER 000240325 EM64L-G09RevD.01 25-Jan-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 303.0533999999998 0 1 AuxInfo=1/0/N:19,14,7,8,9,18,16,17,20,15,13,10,11,12,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.1/rA:36ClClOOOO1CCCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s4s9;s5s6s10;s4;s5;s1s13;s13;s15;s16;s14;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3355.inp" -scrdir="/scratch/" chk=000240325.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 000240325 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 15 20 10 11 11 13 12 14 12 8 9 21 22 10 23 24 11 25 26 12 27 28 15 16 19 29 30 17 18 31 20 32 20 33 34 35 36 1.7125 1.7239 1.44 1.4167 1.4535 1.3798 1.3729 1.4651 1.2051 1.53 1.5316 1.1069 1.1081 1.5275 1.1068 1.1134 1.5291 1.1161 1.106 1.5365 1.1198 1.1101 1.4094 1.401 1.5137 1.1052 1.1049 1.3946 1.3952 1.0981 1.3981 1.0913 1.3991 1.0915 1.0967 1.1008 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 3 3 3 8 8 12 3 3 3 4 4 9 5 5 6 4 4 15 5 5 5 19 19 29 1 1 13 13 13 18 15 15 20 16 16 20 14 14 14 34 34 35 2 2 17 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 11 13 14 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 27 12 27 27 4 9 28 9 28 28 6 10 10 15 16 16 19 29 30 29 30 30 13 17 17 18 31 31 20 32 32 20 33 33 34 35 36 35 36 36 17 18 18 119.6479 118.9823 118.1332 109.8592 110.2319 110.2918 110.0193 110.2312 106.1494 109.6749 111.6537 109.9056 109.9901 110.255 105.2886 112.0513 109.8256 110.7153 108.4337 109.8751 105.7193 113.6959 106.4112 101.8503 113.506 112.4795 108.0482 109.6575 116.076 101.5283 102.4531 110.7725 116.4857 122.6292 108.9802 128.331 114.7541 124.3486 120.8365 109.8765 100.6877 108.3879 113.4246 112.7498 110.9477 119.506 120.2176 120.2757 119.1473 119.9875 120.8025 118.0668 120.7873 121.1454 119.3373 120.1611 120.4974 111.4016 111.1619 111.7095 107.3298 107.7523 107.2637 118.6671 119.0004 122.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 11 11 14 14 12 12 12 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 8 8 27 27 4 4 16 16 4 4 15 15 5 5 5 29 29 29 30 30 30 1 1 13 13 13 13 31 31 15 15 32 32 16 16 33 33 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 11 11 11 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 8 12 27 4 9 28 3 9 28 15 16 6 10 19 29 30 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 12 27 3 12 27 3 12 27 3 4 28 3 4 28 3 4 28 5 6 5 6 5 6 1 17 1 17 18 31 18 31 34 35 36 34 35 36 34 35 36 20 32 20 32 20 33 20 33 2 18 2 18 2 17 2 17 -19.9624 105.7227 -141.2102 -69.8377 45.6138 172.9544 -73.4407 162.7178 37.8113 -143.5338 39.2906 -0.6803 -178.0863 77.9068 -162.1977 -45.7014 63.8429 -173.9775 -57.5228 -174.7553 -52.5757 63.879 -57.8625 64.3171 -179.2283 -39.463 81.1142 -162.511 -160.992 -40.4149 75.96 82.2787 -157.1442 -40.7693 -34.3061 -156.1326 80.8011 -157.4722 80.7013 -42.3651 86.8493 -34.9772 -158.0436 -12.8239 106.6228 -132.3244 -134.2052 -14.7585 106.2944 110.6975 -129.8559 -8.803 -152.7556 30.0296 -26.9552 155.8299 98.5132 -78.7016 2.5546 -177.1395 179.8389 0.1447 177.3229 0.1788 0.3102 -176.8338 171.7212 -68.6232 51.1554 59.9099 179.5656 -60.6558 -67.2593 52.3963 172.1749 179.6563 -0.0916 -0.6517 179.6003 -0.2382 -179.4962 176.8819 -2.3761 -179.5002 0.7359 0.2467 -179.5172 179.945 -0.2919 -0.7996 178.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11198 LenP2D= 35098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00283 0.00548 0.00590 0.00837 0.01025 0.01666 0.02011 0.02017 0.02066 0.02104 0.02111 0.02116 0.02122 0.02130 0.02134 0.02140 0.02745 0.02903 0.03795 0.04071 0.04387 0.04800 0.04865 0.04971 0.05015 0.05248 0.05504 0.05590 0.05623 0.05802 0.05890 0.07481 0.07627 0.07902 0.08017 0.08173 0.08287 0.09618 0.10050 0.11671 0.11822 0.13764 0.15394 0.15949 0.15981 0.16000 0.16008 0.16042 0.16791 0.17557 0.19088 0.20292 0.20664 0.21776 0.22406 0.22522 0.23253 0.24068 0.24712 0.25000 0.25075 0.25203 0.25604 0.27113 0.27613 0.28046 0.28457 0.28827 0.29862 0.31098 0.31300 0.31713 0.32045 0.32274 0.32579 0.32806 0.32893 0.32961 0.33029 0.33142 0.33162 0.33597 0.33635 0.33815 0.33991 0.34104 0.34545 0.34641 0.34980 0.36377 0.38739 0.41420 0.42379 0.43068 0.45361 0.45964 0.46112 0.48539 0.49673 0.53450 0.97383 RFO step: Lambda=-5.59907460D-08. 1 2 0.00107911 0.00000077 0.00000083 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.43231 3.44796 2.79280 2.74385 2.80394 2.65140 2.64078 2.83276 2.35573 2.91631 2.93389 2.08638 2.09224 2.92787 2.08399 2.08728 2.91613 2.08558 2.08696 2.90304 2.09201 2.08803 2.67862 2.67677 2.89224 2.08167 2.08641 2.65881 2.66588 2.06424 2.66142 2.06458 2.65798 2.06569 2.08972 2.08414 2.08567 2.03010 2.06790 2.03347 1.92390 1.92778 1.90364 1.91690 1.92185 1.86902 1.88912 1.95305 1.91941 1.89216 1.92490 1.88523 1.95665 1.93341 1.92274 1.87248 1.89813 1.87793 1.97488 1.91172 1.82561 1.96984 1.90163 1.87171 1.96569 1.97952 1.80440 1.84816 1.89438 1.97307 2.16778 1.89376 2.22159 2.04249 2.16854 2.07208 1.93153 1.80626 1.89119 1.95945 1.94501 1.92464 2.08770 2.07236 2.12311 2.10331 2.08238 2.09530 2.06165 2.10331 2.11820 2.07930 2.09895 2.10463 1.91299 1.93481 1.93718 1.88661 1.88823 1.90271 2.07042 2.08608 2.12665 -0.32965 1.88475 -2.39707 -1.13058 0.96820 3.11138 -1.34156 2.76876 0.64544 -2.75961 0.39429 0.00989 -3.12033 1.50064 -2.68004 -0.63681 1.12920 -3.07005 -0.97473 -3.03245 -0.94851 1.14681 -0.98283 1.10111 -3.08676 -0.52550 1.56557 -2.64183 -2.65350 -0.56242 1.51336 1.57560 -2.61650 -0.54072 -0.69936 -2.88271 1.32340 -2.82128 1.27856 -0.79852 1.40114 -0.78221 -2.85929 -0.48986 1.67438 -2.53688 -2.61617 -0.45194 1.61998 1.64058 -2.47837 -0.40645 3.00839 -0.12138 -1.05756 2.09587 1.03680 -2.09296 0.00156 3.13808 3.13155 -0.01510 -3.12896 0.08373 0.02513 -3.04536 3.05778 -1.14419 0.97309 1.04923 3.13045 -1.03546 -1.11968 0.96154 3.07881 3.13292 -0.00058 -0.00365 -3.13715 -0.01631 -3.13183 3.05365 -0.06187 -3.13794 0.01298 -0.00451 -3.13678 -3.13532 -0.00313 -0.01988 3.11230 -0.00001 0.00000 0.00000 -0.00003 0.00007 0.00002 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 0.00003 0.00001 0.00007 0.00003 -0.00003 0.00003 -0.00003 3.43232 3.44798 2.79291 2.74361 2.80428 2.65136 2.64076 2.83284 2.35578 2.91629 2.93402 2.08637 2.09225 2.92789 2.08400 2.08724 2.91607 2.08553 2.08698 2.90315 2.09195 2.08801 2.67872 2.67684 2.89226 2.08166 2.08642 2.65884 2.66589 2.06425 2.66146 2.06460 2.65804 2.06571 2.08972 2.08417 2.08570 2.03015 2.06794 2.03348 1.92415 1.92758 1.90361 1.91692 1.92185 1.86896 1.88925 1.95296 1.91944 1.89212 1.92484 1.88528 1.95670 1.93364 1.92266 1.87255 1.89789 1.87789 1.97481 1.91173 1.82565 1.96978 1.90182 1.87160 1.96578 1.97937 1.80467 1.84823 1.89418 1.97299 2.16786 1.89362 2.22165 2.04255 2.16857 2.07201 1.93154 1.80625 1.89116 1.95948 1.94502 1.92462 2.08771 2.07241 2.12306 2.10339 2.08238 2.09522 2.06181 2.10324 2.11811 2.07934 2.09897 2.10458 1.91305 1.93481 1.93716 1.88657 1.88826 1.90269 2.07049 2.08615 2.12650 -0.32924 1.88503 -2.39687 -1.13022 0.96861 3.11177 -1.34144 2.76896 0.64581 -2.75937 0.39467 0.00997 -3.12069 1.50002 -2.68063 -0.63743 1.12846 -3.07081 -0.97549 -3.03313 -0.94921 1.14612 -0.98371 1.10021 -3.08765 -0.52401 1.56735 -2.64001 -2.65193 -0.56057 1.51525 1.57722 -2.61461 -0.53878 -0.69965 -2.88291 1.32324 -2.82150 1.27842 -0.79861 1.40092 -0.78234 -2.85937 -0.49124 1.67306 -2.53844 -2.61791 -0.45362 1.61807 1.63896 -2.47993 -0.40824 3.00788 -0.12235 -1.05818 2.09477 1.03630 -2.09393 0.00163 3.13816 3.13149 -0.01517 -3.12905 0.08365 0.02519 -3.04529 3.05794 -1.14404 0.97319 1.04937 3.13057 -1.03538 -1.11955 0.96165 3.07889 3.13294 -0.00060 -0.00363 -3.13717 -0.01633 -3.13186 3.05364 -0.06190 -3.13797 0.01301 -0.00450 -3.13671 -3.13529 -0.00317 -0.01985 3.11228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.003841 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267039e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 15 20 10 11 11 13 12 14 12 8 9 21 22 10 23 24 11 25 26 12 27 28 15 16 19 29 30 17 18 31 20 32 20 33 34 35 36 1.8163 1.8246 1.4779 1.452 1.4838 1.4031 1.3974 1.499 1.2466 1.5432 1.5525 1.1041 1.1072 1.5494 1.1028 1.1045 1.5432 1.1036 1.1044 1.5362 1.107 1.1049 1.4175 1.4165 1.5305 1.1016 1.1041 1.407 1.4107 1.0924 1.4084 1.0925 1.4065 1.0931 1.1058 1.1029 1.1037 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 3 3 3 8 8 12 3 3 3 4 4 9 5 5 6 4 4 15 5 5 5 19 19 29 1 1 13 13 13 18 15 15 20 16 16 20 14 14 14 34 34 35 2 2 17 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 11 13 14 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 27 12 27 27 4 9 28 9 28 28 6 10 10 15 16 16 19 29 30 29 30 30 13 17 17 18 31 31 20 32 32 20 33 33 34 35 36 35 36 36 17 18 18 116.3162 118.4817 116.5092 110.2315 110.4538 109.0705 109.8301 110.1137 107.0867 108.2384 111.9018 109.9741 108.4128 110.2889 108.0159 112.1081 110.7763 110.1651 107.2849 108.7546 107.5972 113.1524 109.5333 104.5999 112.8633 108.9553 107.241 112.626 113.4182 103.3847 105.8915 108.5398 113.0488 124.2047 108.5042 127.2874 117.0263 124.2484 118.7217 110.6683 103.4909 108.3572 112.2684 111.4408 110.2738 119.6164 118.7377 121.6453 120.5107 119.3115 120.0521 118.1236 120.5108 121.3639 119.1354 120.261 120.5866 109.6065 110.8565 110.9924 108.0949 108.1874 109.0173 118.6263 119.5238 121.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 13 13 13 11 11 14 14 12 12 12 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 8 8 27 27 4 4 16 16 4 4 15 15 5 5 5 29 29 29 30 30 30 1 1 13 13 13 13 31 31 15 15 32 32 16 16 33 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 11 11 11 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 8 12 27 4 9 28 3 9 28 15 16 6 10 19 29 30 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 12 27 3 12 27 3 12 27 3 4 28 3 4 28 3 4 28 5 6 5 6 5 6 1 17 1 17 18 31 18 31 34 35 36 34 35 36 34 35 36 20 32 20 32 20 33 20 33 2 18 2 18 2 17 2 -18.8875 107.988 -137.3417 -64.7776 55.4739 178.2687 -76.8659 158.6382 36.9812 -158.114 22.5909 0.5665 -178.7815 85.9805 -153.5547 -36.4863 64.6982 -175.9007 -55.8479 -173.7464 -54.3453 65.7075 -56.3119 63.0892 -176.858 -30.1092 89.7008 -151.3658 -152.0344 -32.2244 86.709 90.2755 -149.9145 -30.9812 -40.0705 -165.1672 75.825 -161.6473 73.2561 -45.7517 80.2793 -44.8174 -163.8252 -28.0666 95.9349 -145.3528 -149.8957 -25.8942 92.8182 93.9982 -142.0003 -23.2879 172.3679 -6.9544 -60.5935 120.0842 59.4045 -119.9178 0.0892 179.799 179.4249 -0.8654 -179.2763 4.7976 1.4396 -174.4864 175.1981 -65.5571 55.7539 60.1166 179.3613 -59.3276 -64.1528 55.092 176.403 179.5033 -0.0333 -0.209 -179.7455 -0.9344 -179.4409 174.9614 -3.545 -179.7908 0.7436 -0.2584 -179.724 -179.6406 -0.1796 -1.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 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1.102877 7.176172 7.625973 6.853014 5.434512 5.664919 7.892061 7.978775 4.301342 6.813803 3.111414 2.513930 5.294961 8.373120 6.331760 1.787958 0.000000 8.997097 9.909379 5.706347 7.087444 2.725679 4.037037 6.808119 5.480609 7.625612 4.633109 6.957674 3.632720 7.365832 2.184234 8.261212 7.136707 8.898789 7.863379 1.103687 8.702183 7.507717 6.753199 5.094055 5.836755 8.305079 8.345401 4.327063 7.658317 2.553529 3.107755 6.583339 9.711470 7.963622 1.789660 1.796591 0.000000 0.3414642 0.1712912 0.1377995 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11071 LenP2D= 34401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.82D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1762.43095897165 -1762.43082029129 0.000138680355 -1762.68753137141 -0.256711080117 -1761.76716269600 0.920368675413 -1762.72777507084 -0.960612374847 -1762.82847373857 -0.100698667725 -1762.83069419540 -0.002220456826 -1762.83086338710 -0.000169191700 -1762.83089254897 -0.000029161879 -1762.83089534312 -0.000002794150 -1762.83098653852 -0.000091195395 -1762.83098724538 -0.000000706858 -1762.83098695607 0.000000289303 -1762.83098745606 -0.000000499982 -1762.83098748272 -0.000000026664 -1762.83098748448 -0.000000001764 -1762.83098748478 -0.000000000302 -1762.83098748481 -0.000000000021 -1762.83098748 18 1.757470994604e+03 -7.941940844103e+03 2.528778461757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60438994e+00 -7.13316751e-01 -2.37435889e-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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001463847 -0.028286916 0.039438394 0.031325325 0.035938376 -0.002500135 0.005880965 -0.006749730 -0.028075772 -0.001165960 -0.003122321 0.011235252 -0.009523123 -0.015479950 0.008010839 0.040656894 0.045201826 -0.031925370 -0.007088137 -0.008683403 -0.002493777 -0.008960714 -0.000244211 0.012447400 0.006263535 -0.018031131 0.005104549 -0.009058463 0.007463041 -0.005708175 0.005868375 -0.001519462 0.003718826 -0.037786608 -0.039915790 0.020080821 0.003582470 0.002640140 0.003165428 -0.001291950 0.000949533 0.010260451 0.000037689 0.022708686 -0.027204244 -0.006260351 -0.002333730 -0.010100149 0.003539666 0.000964425 0.003587291 0.001671616 0.003963395 -0.006040427 -0.002113228 0.007234628 -0.008287651 -0.017568807 -0.018295796 -0.000344877 0.001134888 0.001020129 -0.000574652 -0.000430454 0.001294523 -0.000561404 0.002081473 0.000263372 -0.002219608 0.000221778 -0.002424224 -0.005562675 -0.001447919 0.003067474 -0.008102878 -0.001155084 0.000261525 -0.001354028 -0.002781206 0.001993736 0.009423637 0.000553992 -0.002990126 0.006113855 0.000966803 0.007492982 -0.000378924 -0.001359513 0.002353523 0.000582981 0.004158958 0.000423106 0.003669509 0.001035146 0.000145963 0.000747033 0.000457791 0.001109878 -0.000801253 -0.000984271 0.004663261 0.003438729 0.002292582 0.000252336 -0.000431446 -0.004218005 -0.003329066 0.001642449 0.045201826 0.012908313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.85640625606 -1762.85642230132 -0.000016045261 -1762.85642220114 0.000000100180 -1762.85642238387 -0.000000182725 -1762.85642241132 -0.000000027454 -1762.85642242163 -0.000000010308 -1762.85642242183 -0.000000000205 -1762.85642242195 -0.000000000113 -1762.85642242194 0.000000000002 -1762.85642242 9 1.756280874451e+03 -7.843698227429e+03 2.480431362062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702737 -100.700053 -18.810734 -18.799818 -18.787666 -18.767726 -10.032402 -10.017056 -9.978675 -9.978428 -9.969905 -9.966435 -9.962022 -9.926989 -9.920746 -9.916873 -9.912743 -9.911923 -9.911090 -9.898938 -9.181604 -9.179056 -7.007650 -7.004878 -6.993653 -6.992991 -6.990999 -6.990781 -1.013731 -0.993939 -0.945940 -0.935320 -0.818348 -0.785342 -0.749585 -0.743589 -0.728908 -0.700982 -0.682959 -0.664135 -0.626630 -0.603639 -0.585290 -0.566421 -0.541545 -0.520661 -0.506947 -0.497189 -0.472730 -0.454434 -0.445262 -0.440658 -0.427186 -0.419881 -0.415703 -0.406406 -0.400329 -0.391540 -0.388399 -0.384013 -0.370124 -0.361732 -0.359931 -0.353002 -0.344891 -0.342523 -0.337843 -0.330630 -0.324380 -0.319163 -0.308791 -0.300577 -0.295352 -0.291865 -0.273602 -0.267217 -0.263635 -0.262264 -0.259220 -0.245511 -0.230594 -0.225588 -0.200325 -0.052005 -0.049945 -0.039350 -0.031238 0.006204 0.027511 0.057555 0.061422 0.080461 0.090507 0.092092 0.097908 0.103648 0.108312 0.111973 0.115661 0.122857 0.128464 0.138614 0.143829 0.150950 0.152172 0.157560 0.160811 0.167355 0.172891 0.177532 0.189448 0.193397 0.196041 0.201799 0.204523 0.219528 0.228238 0.237221 0.249649 0.252212 0.256996 0.262099 0.267999 0.273078 0.282049 0.283602 0.286725 0.291344 0.304472 0.305551 0.313448 0.330677 0.332412 0.339630 0.345728 0.351167 0.358201 0.362189 0.372413 0.385693 0.388349 0.391870 0.398438 0.403365 0.405621 0.410653 0.414318 0.424671 0.434782 0.439597 0.451722 0.458235 0.460999 0.476273 0.486245 0.504462 0.514885 0.524706 0.532071 0.544505 0.564373 0.564832 0.585755 0.605455 0.619004 0.641641 0.666873 0.675575 0.689276 0.701001 0.710349 0.716986 0.759177 0.768104 0.773483 0.794626 0.807489 0.821102 0.831260 0.849737 0.869703 0.876863 0.885352 0.889296 0.914595 0.923980 0.936115 0.954867 0.966842 0.972862 0.982138 0.994795 1.009705 1.021382 1.028732 1.063338 1.068184 1.073978 1.080071 1.086813 1.098287 1.112764 1.118153 1.146103 1.165903 1.191585 1.201285 1.225190 1.233081 1.263155 1.274500 1.296170 1.329492 1.411048 1.463164 1.503081 1.685939 1.721478 1.737374 1.913853 5.873529 5.883714 5.903833 5.910537 5.915553 5.919979 8.777344 8.862211 22.256066 22.384069 22.461512 22.482919 22.501233 22.567535 22.573830 22.601944 22.608346 22.626517 22.637066 22.673272 22.681104 22.766742 41.502792 41.525214 41.545043 41.604485 217.671629 217.773077 137.016908 137.016904 29.115829 29.115199 29.116504 29.116680 15.956053 15.961040 15.958072 15.956174 15.955390 15.956573 15.959717 15.954132 15.954714 15.954341 15.956857 15.958160 15.956345 15.956857 21.398327 21.398104 20.478918 20.479027 20.497704 20.498197 20.497661 20.497541 2.465719 2.417872 2.627150 2.814902 1.899416 2.587324 2.316996 1.574826 1.656134 1.594465 1.937617 2.086273 1.688437 1.616795 1.630397 1.553224 1.873603 1.570107 1.544830 1.351524 1.354921 1.356080 1.434841 1.706667 1.728709 1.462567 1.352928 1.518946 1.565814 1.535712 1.567427 1.419212 1.255906 1.447843 1.550657 1.567396 1.455025 1.638885 1.656590 1.407359 1.554587 1.677321 1.571277 1.820374 1.626194 1.812492 2.098065 2.300043 2.272563 2.347034 2.282978 2.457395 1.999547 1.957375 1.934166 2.205460 1.584890 1.764403 2.669580 2.762354 2.302996 1.927701 2.468532 1.128429 1.724581 1.633787 1.298261 1.245786 1.241906 1.443694 1.655546 1.439134 1.638428 1.729027 1.592372 1.413162 1.164593 1.172775 1.329370 1.294828 1.399698 1.419918 1.462781 1.245145 1.563954 1.538303 1.636140 1.870484 1.744274 1.603945 1.245351 1.440353 1.495897 1.674888 1.573110 1.404857 1.871644 1.439467 1.551449 1.474391 1.547873 1.619892 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97468 1.01011 1.09019 0.92504 1.80306 1.79734 1.78703 0.22746 0.22792 0.22863 0.92548 0.85240 0.72249 0.96763 0.86618 0.66382 0.74383 1.22402 0.97456 1.01043 1.08758 0.92848 1.79299 1.79140 1.80316 0.22834 0.22845 0.22734 0.79624 0.77616 0.92789 0.78985 0.75881 0.97222 1.13238 0.85933 0.94489 0.91020 1.00060 1.25617 1.16092 0.17441 0.41716 0.38335 1.13235 0.85929 0.94365 0.91474 1.16682 1.12204 1.13962 0.36373 0.31705 0.31446 1.13241 0.85928 0.95008 0.90189 1.11115 1.09510 1.20672 0.29479 0.30908 0.41539 1.13254 0.85913 0.97750 0.85942 1.14134 1.17333 1.06072 0.31506 0.31496 0.38231 1.17428 0.81427 0.72250 0.62659 0.85826 0.87849 0.92300 0.08763 0.13101 0.20803 1.17426 0.81421 0.72381 0.63848 0.94204 0.84983 0.88022 0.23513 0.05853 0.12881 1.17426 0.81420 0.72429 0.64481 0.87841 0.86419 0.93218 0.09930 0.11329 0.19500 1.17443 0.81393 0.74264 0.58416 0.77739 0.88113 0.89532 0.06338 0.05645 0.12910 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0.23305 0.50675 0.27347 0.50829 0.24167 0.50862 0.26484 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.037314 -0.061766 -0.239407 -0.273743 -0.275885 -0.216320 -0.424059 -0.445308 -0.439926 -0.117927 -0.091426 0.247177 0.500194 -0.259402 -0.305957 -0.250771 -0.207953 -0.236684 -0.661484 -0.103277 0.230500 0.215430 0.244990 0.249225 0.245811 0.217294 0.246757 0.255946 0.224003 0.238686 0.301696 0.278811 0.255723 0.219782 0.250046 0.226538 0.00000 -1.76667269e+00 -7.96237319e-01 -3.51050501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4904 -2.0238 -0.8923 5.0056 -125.5847 -122.6637 -130.4870 -6.8428 -2.8658 3.7414 0.6604 3.5814 -4.2418 -6.8428 -2.8658 3.7414 -130.9157 -77.1541 -17.1499 -65.0344 -6.9534 4.7538 -11.4773 -5.6121 -8.0950 0.5340 -6101.6305 -3117.4668 -1168.0863 -698.9591 -268.4071 -578.1309 77.1694 -333.3316 47.3726 -1493.2925 -1162.5984 -703.0312 64.7253 -128.9151 -143.7613 0 -1762.8564224 3.105E-9 1.938E-5 0.4910017,2.6627078,-3.1537094,-5.0874808,-2.1306217,2.7816699 C01 [X(C14H16Cl2O4)] -1.7666727 -0.7962373 -0.3510505 @ -0.000000192 -0.000005342 -0.000006834 -0.000000799 -0.000000211 0.000008202 0.000011507 -0.000056491 0.000028067 0.000009165 0.000036067 0.000033273 -0.000034604 -0.000030564 0.000024125 0.000031074 0.000019802 0.000013200 -0.000006115 0.000010668 -0.000013510 0.000001854 -0.000016352 0.000016059 0.000002744 -0.000007010 0.000010748 -0.000024018 -0.000017928 -0.000006791 -0.000025091 -0.000005638 -0.000075148 0.000012760 0.000012159 -0.000044908 -0.000010162 -0.000037298 0.000009977 -0.000004874 0.000014027 -0.000001039 0.000015606 -0.000011881 0.000048837 0.000007166 0.000040454 -0.000006680 -0.000030231 -0.000016459 -0.000034433 -0.000032555 -0.000019342 -0.000013207 -0.000005778 0.000004182 0.000020218 0.000052730 0.000039996 0.000021186 -0.000003578 0.000006403 -0.000003513 -0.000005173 -0.000001170 -0.000005664 -0.000001431 0.000000475 -0.000012059 0.000000646 -0.000002066 -0.000013713 0.000000586 -0.000004046 -0.000024978 0.000002153 0.000010307 -0.000018921 0.000003780 0.000028526 0.000002016 0.000009867 -0.000004917 0.000012421 0.000002879 -0.000005731 0.000003677 -0.000000366 -0.000001799 0.000012764 0.000002450 0.000005959 -0.000002285 0.000004582 -0.000002145 0.000009954 0.000005160 0.000009069 0.000004242 0.000006085 0.000004498 0.000004866 0.000005910 0.000005206 -0.000001535 -0.000003736 -0.000001409 0.000001388 303.0533999999998 AuxInfo=1/0/N:19,14,7,8,9,18,16,17,20,15,13,10,11,12,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.1/rA:36ClClOOOO1CCCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s4s9;s5s6s10;s4;s5;s1s13;s13;s15;s16;s14;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240325 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:19,14,7,8,9,18,16,17,20,15,13,10,11,12,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.1/rA:36ClClOOOO1CCCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s4s9;s5s6s10;s4;s5;s1s13;s13;s15;s16;s14;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2438.inp" -scrdir="/scratch/" chk=000240325-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 000240325 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000079 0.078265 0.028648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.027649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.1295495259 248 568 248 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0533999999998 AuxInfo=1/0/N:19,14,7,8,9,18,16,17,20,15,13,10,11,12,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.1/rA:36ClClOOOO1CCCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s4s9;s5s6s10;s4;s5;s1s13;s13;s15;s16;s14;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555710 0.000000 5.384448 7.243225 0.000000 2.970905 6.039773 2.442855 0.000000 6.511269 8.540107 3.670829 4.610651 0.000000 5.348441 6.301555 2.817895 3.412558 2.337830 0.000000 5.637228 9.279107 2.788640 3.309058 4.404072 4.773441 0.000000 5.320075 8.731508 2.526907 3.077295 2.932862 3.579551 1.543243 0.000000 4.820363 8.268688 2.504119 2.415953 5.176268 4.819283 1.552546 2.539510 0.000000 5.693547 8.030999 1.477885 3.042374 2.382327 2.496862 2.505751 1.549365 3.005769 0.000000 4.386037 6.926192 1.451986 1.483779 4.638343 3.666951 2.568087 2.769813 1.543152 2.488983 0.000000 5.652678 7.419498 2.462179 3.458101 1.397443 1.246600 3.882798 2.571003 4.277961 1.536220 3.449393 0.000000 2.802282 4.639334 3.149289 1.403059 5.142834 3.370475 4.665499 4.282029 3.710203 3.906976 2.481075 3.893087 0.000000 7.061782 8.552551 4.917806 5.595709 1.499030 2.784683 5.850946 4.340932 6.537244 3.788468 5.858147 2.463725 5.850032 0.000000 1.816301 4.093482 4.518866 2.405241 6.019499 4.312258 5.665097 5.245906 4.710766 5.106036 3.733633 4.917953 1.417464 6.523823 0.000000 4.115049 4.111791 3.149290 2.492379 5.314288 3.180000 5.362879 4.940685 4.436672 4.121970 2.950843 3.962763 1.416483 5.920894 2.438311 0.000000 2.781351 2.788335 5.561577 3.713867 6.920974 4.977295 7.011926 6.529365 6.026361 6.212305 4.919597 5.819272 2.466071 7.205662 1.406982 2.836757 0.000000 4.630461 2.799426 4.506791 3.765783 6.317005 4.029423 6.767076 6.285953 5.808606 5.426179 4.344495 5.033771 2.454707 6.666687 2.814181 1.410721 2.460154 0.000000 8.275924 8.971315 5.487140 6.582139 2.491810 3.360267 6.800785 5.390078 7.457101 4.509437 6.647759 3.233389 6.703560 1.530509 7.491396 6.467479 8.031089 7.083867 0.000000 4.086938 1.824584 5.529567 4.215641 7.034764 4.837347 7.460419 6.951268 6.462121 6.322754 5.136490 5.848013 2.814760 7.257463 2.414782 2.429123 1.408361 1.406541 7.830929 0.000000 5.848967 10.014144 3.868656 3.976529 5.064806 5.656759 1.104063 2.188919 2.189136 3.476935 3.469148 4.732880 5.376802 6.462306 6.197193 6.240401 7.588739 7.623924 7.525643 8.190123 0.000000 6.659672 9.918649 2.946751 4.121835 4.651271 5.158125 1.107164 2.173461 2.195094 2.695139 3.075653 4.196023 5.395261 6.147748 6.523723 5.873945 7.820502 7.281675 6.900679 8.123219 1.778506 0.000000 6.156897 9.624206 3.432877 4.133655 2.729419 4.075711 2.206226 1.102800 3.514279 2.167045 3.856636 2.909986 5.288743 4.099785 6.188423 5.913354 7.446660 7.220660 5.155898 7.877047 2.522037 2.556990 0.000000 4.371455 8.165839 2.960035 2.600390 3.125975 3.490002 2.183156 1.104543 2.746067 2.192573 2.852733 2.719110 3.765515 4.316526 4.499242 4.658718 5.804179 5.931071 5.560228 6.394820 2.565835 3.090429 1.785959 0.000000 4.114254 8.162750 3.362814 2.372264 5.714789 5.303703 2.200914 3.047126 1.103642 3.778628 2.147417 4.856454 3.655641 6.985092 4.358469 4.657034 5.717035 5.945212 8.049105 6.368258 2.388711 3.067029 3.986965 2.876087 0.000000 5.644462 8.798212 3.031538 3.285243 6.045933 5.646302 2.193665 3.448524 1.104373 3.749420 2.167215 5.123507 4.427189 7.446458 5.458846 4.977288 6.702091 6.307143 8.251105 7.038152 2.712128 2.379511 4.331702 3.812040 1.781748 0.000000 6.791314 8.891222 2.057788 4.071665 2.602676 3.163796 2.866079 2.177243 3.602541 1.107043 3.264259 2.143278 4.911870 4.018478 6.165776 4.951589 7.231301 6.220511 4.457303 7.230914 3.816057 2.616738 2.399501 3.083220 4.518228 4.122685 0.000000 4.759348 6.604140 2.017901 2.113072 5.525763 4.251673 3.473164 3.842511 2.222010 3.367567 1.104936 4.244779 2.612519 6.683570 3.865670 2.740032 4.868378 4.015621 7.331666 4.899209 4.350407 3.800064 4.911535 3.952602 2.748906 2.367874 3.995649 0.000000 7.486504 9.419024 5.684050 6.229728 2.056945 3.770956 6.161680 4.640196 7.018073 4.411002 6.535972 3.282251 6.608012 1.101574 7.185780 6.837710 7.926785 7.617420 2.198569 8.113836 6.612815 6.482452 4.174624 4.575566 7.395468 7.958658 4.599660 7.447170 0.000000 6.365817 7.647461 4.974116 5.237074 2.123340 2.464505 6.094957 4.588410 6.563146 4.049343 5.746499 2.580319 5.285069 1.104083 5.788076 5.380298 6.348797 5.982758 2.190170 6.427014 6.712420 6.540487 4.553717 4.326482 6.891089 7.525471 4.523449 6.525017 1.809787 0.000000 4.971992 4.972405 2.456829 2.750101 4.925816 2.878537 5.012345 4.624374 4.206622 3.558469 2.665150 3.536902 2.171321 5.652070 3.426250 1.092351 3.926735 2.174118 6.034158 3.420643 5.998659 5.337148 5.561260 4.588691 4.679958 4.646601 4.217597 2.405283 6.619584 5.290678 0.000000 2.908798 2.928503 6.579859 4.580673 7.727466 5.889528 7.827707 7.341260 6.854491 7.153200 5.868751 6.716722 3.454355 7.915671 2.175788 3.929274 1.092527 3.452662 8.802082 2.186039 8.307088 8.699093 8.220405 6.522845 6.417051 7.546037 8.200130 5.849907 8.558969 6.994934 5.018997 0.000000 5.723395 2.934135 4.957017 4.662868 6.743957 4.416473 7.446009 6.959454 6.526117 5.916803 5.012791 5.475544 3.445480 7.018901 3.907134 2.176985 3.448077 1.093115 7.207313 2.176684 8.373647 7.837844 7.858059 6.724905 6.786971 6.933054 6.574011 4.577582 8.035498 6.384963 2.509300 4.353790 0.000000 8.865328 9.276868 6.512525 7.432345 3.445629 4.171116 7.823797 6.372380 8.463849 5.559684 7.622367 4.208797 7.442219 2.168219 8.097484 7.191662 8.512328 7.655708 1.105831 8.295364 8.508689 7.969856 6.107722 6.441929 8.998000 9.291617 5.556851 8.295564 2.538508 2.553748 6.847196 9.202847 7.741496 0.000000 8.097208 8.259269 5.053425 6.264080 2.801186 2.895704 6.784818 5.468025 7.249204 4.337246 6.266126 3.055465 6.235796 2.181907 7.096587 5.793945 7.541518 6.325590 1.102876 7.176171 7.625973 6.853013 5.434512 5.664919 7.892060 7.978775 4.301341 6.813804 3.111414 2.513930 5.294961 8.373120 6.331760 1.787958 0.000000 8.997098 9.909380 5.706346 7.087444 2.725680 4.037037 6.808119 5.480609 7.625612 4.633108 6.957673 3.632720 7.365832 2.184234 8.261211 7.136706 8.898788 7.863380 1.103687 8.702183 7.507717 6.753199 5.094055 5.836755 8.305079 8.345401 4.327062 7.658318 2.553529 3.107755 6.583339 9.711470 7.963622 1.789660 1.796591 0.000000 C14H16Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:19,14,7,8,9,18,16,17,20,15,13,10,11,12,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.1/rA:36ClClOOOO1CCCCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s3s4s9;s5s6s10;s4;s5;s1s13;s13;s15;s16;s14;s2s17s18;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414642 0.1712912 0.1377995 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11071 LenP2D= 34401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.82D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1762.47619849377 -1762.42197243428 0.054226059490 -1762.68484773271 -0.262875298437 -1762.51249445177 0.172353280948 -1762.82629309772 -0.313798645956 -1762.85345428625 -0.027161188525 -1762.85613576946 -0.002681483209 -1762.85646459443 -0.000328824973 -1762.85648926334 -0.000024668909 -1762.85649408815 -0.000004824809 -1762.85629897549 0.000195112654 -1762.85629920251 -0.000000227019 -1762.85629930542 -0.000000102908 -1762.85629969569 -0.000000390272 -1762.85629972304 -0.000000027341 -1762.85629972404 -0.000000001002 -1762.85629972427 -0.000000000231 -1762.85629972427 -0.000000000005 -1762.85629972429 -0.000000000016 -1762.85629972 19 1.756281468799e+03 -7.843699205024e+03 2.480431886975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408883. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.09D+02 9.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.24D+02 3.46D+00. 108 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.37D-01 1.00D-01. 108 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.92D-04 2.80D-03. 79 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.46D-07 2.80D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.39D-11 2.65D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.67D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.322 31.289 177.167 1.204 -15.571 150.237 358.136 74.392 278.980 4.587 -56.668 287.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3104.800S 2018-01-25T12:53:16.000+01:00 -100.70271 -100.70005 -18.81075 -18.79979 -18.78766 -18.76773 -10.03242 -10.01705 -9.97869 -9.97841 -9.96990 -9.96643 -9.96202 -9.92698 -9.92074 -9.91686 -9.91275 -9.91192 -9.91109 -9.89893 -9.18158 -9.17905 -7.00762 -7.00487 -6.99363 -6.99296 -6.99099 -6.99077 -1.01374 -0.99393 -0.94594 -0.93533 -0.81834 -0.78534 -0.74958 -0.74359 -0.72891 -0.70098 -0.68295 -0.66413 -0.62663 -0.60364 -0.58529 -0.56642 -0.54154 -0.52066 -0.50694 -0.49719 -0.47273 -0.45444 -0.44525 -0.44065 -0.42719 -0.41988 -0.41570 -0.40640 -0.40033 -0.39153 -0.38840 -0.38401 -0.37012 -0.36173 -0.35993 -0.35300 -0.34489 -0.34252 -0.33784 -0.33063 -0.32437 -0.31916 -0.30879 -0.30058 -0.29535 -0.29186 -0.27359 -0.26720 -0.26363 -0.26227 -0.25921 -0.24551 -0.23059 -0.22559 -0.20032 -0.05202 -0.04994 -0.03935 -0.03123 0.00621 0.02750 0.05755 0.06143 0.08045 0.09051 0.09209 0.09791 0.10365 0.10831 0.11198 0.11566 0.12287 0.12846 0.13862 0.14383 0.15095 0.15218 0.15757 0.16082 0.16736 0.17289 0.17753 0.18945 0.19340 0.19604 0.20183 0.20454 0.21953 0.22825 0.23730 0.24964 0.25228 0.25702 0.26212 0.26802 0.27308 0.28206 0.28361 0.28673 0.29136 0.30448 0.30556 0.31347 0.33067 0.33241 0.33964 0.34587 0.35119 0.35820 0.36220 0.37243 0.38572 0.38839 0.39187 0.39849 0.40339 0.40561 0.41065 0.41430 0.42467 0.43478 0.43961 0.45173 0.45824 0.46099 0.47633 0.48622 0.50445 0.51492 0.52470 0.53205 0.54451 0.56439 0.56485 0.58573 0.60548 0.61906 0.64165 0.66689 0.67558 0.68929 0.70101 0.71034 0.71700 0.75918 0.76812 0.77356 0.79457 0.80750 0.82110 0.83127 0.84976 0.86970 0.87685 0.88534 0.88929 0.91459 0.92399 0.93610 0.95486 0.96682 0.97285 0.98215 0.99480 1.00971 1.02139 1.02877 1.06335 1.06820 1.07400 1.08008 1.08682 1.09831 1.11277 1.11815 1.14613 1.16596 1.19162 1.20129 1.22519 1.23309 1.26317 1.27449 1.29621 1.32954 1.41104 1.46315 1.50310 1.68594 1.72147 1.73739 1.91391 5.87353 5.88372 5.90386 5.91054 5.91557 5.92001 8.77735 8.86223 22.25608 22.38406 22.46152 22.48292 22.50124 22.56754 22.57384 22.60194 22.60835 22.62652 22.63707 22.67328 22.68111 22.76675 41.50278 41.52523 41.54504 41.60451 217.67164 217.77310 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.037384 -0.061823 -0.239496 -0.273976 -0.275863 -0.216319 -0.424034 -0.445345 -0.439830 -0.118017 -0.091331 0.247017 0.500939 -0.259389 -0.305673 -0.251233 -0.208023 -0.236900 -0.661426 -0.103110 0.230479 0.215414 0.244992 0.249233 0.245786 0.217275 0.246827 0.255957 0.224005 0.238684 0.301641 0.278848 0.255745 0.219761 0.250046 0.226523 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 Cl Cl O O O O C C C C C C C C C C C C C C -0.037384 -0.061823 -0.239496 -0.273976 -0.275863 -0.216319 0.021859 0.048880 0.023231 0.128810 0.164626 0.247017 0.500939 0.203300 -0.305673 0.050408 0.070824 0.018845 0.034904 -0.103110 0.00000 -1.94513335e+00 -2.49163392e-01 -1.82553298e-01 2.16321891e+02 3.12891871e+01 1.77167319e+02 1.20394034e+00 -1.55714008e+01 1.50237326e+02 -10.5403 -6.3237 -0.0030 -0.0028 -0.0027 3.4398 12.5703 25.5429 30.5216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9671 25.3685 30.4958 39.7890 56.5362 79.5403 89.7920 95.1807 137.6452 156.3352 165.3252 168.2536 202.3249 218.3547 240.8492 263.1238 283.6775 314.5662 340.1024 352.2191 367.8687 391.1409 409.9893 434.0303 437.6890 455.1272 507.8098 545.9451 579.9695 608.0127 634.1577 668.1508 694.1630 708.1878 714.5857 766.3532 780.6138 790.0760 809.3141 817.1338 847.3804 856.7170 866.6744 874.3418 910.8813 930.7807 938.3448 982.3766 1015.2291 1022.8486 1040.1693 1057.9281 1080.0666 1093.2928 1097.2294 1120.0481 1132.0787 1144.7135 1156.6487 1174.1807 1202.4375 1220.8037 1248.9903 1254.1270 1276.0783 1278.9501 1304.7878 1315.3628 1324.4874 1336.3126 1348.3056 1353.2099 1357.1169 1361.1154 1386.1411 1392.5316 1455.9829 1457.8682 1458.8788 1464.1196 1465.1585 1471.4858 1484.9299 1571.3857 1592.0671 1657.1726 2993.6656 2994.1818 3007.8063 3017.5400 3020.2049 3031.3157 3040.3293 3059.9815 3084.1267 3088.7756 3090.4602 3094.1409 3120.3077 3167.6093 3182.6921 3186.4737 6.8239 6.5466 5.7789 3.6662 4.1118 3.9661 4.9539 4.9699 4.1589 6.7696 5.7022 6.7907 2.5974 2.0259 2.2763 4.1719 2.3717 5.6741 6.8081 4.3674 8.0614 6.4961 5.0994 4.0126 3.2771 3.5446 4.3788 4.1698 5.7992 4.7926 7.2615 5.1000 3.3920 4.3619 3.2409 4.0810 2.4770 2.9028 1.4876 1.5196 3.1611 1.3867 2.9141 3.3278 2.3986 1.5581 2.3094 2.5911 2.9281 4.1839 2.9124 2.5862 2.3376 2.4428 2.2457 2.5935 3.2485 1.3432 1.6575 1.3868 1.5407 2.9092 1.3273 1.2794 1.2342 1.1228 1.2917 1.3349 1.2669 1.3955 1.4352 1.2746 1.2807 4.3304 5.3457 1.2321 1.0982 2.2686 1.0918 1.0487 1.1219 1.0942 1.0513 8.1262 7.6493 10.4232 1.0365 1.0630 1.0831 1.0647 1.0613 1.0596 1.0861 1.0988 1.1026 1.0975 1.1041 1.1031 1.1063 1.0892 1.0934 1.0969 0.0006 0.0025 0.0032 0.0034 0.0077 0.0148 0.0235 0.0265 0.0464 0.0975 0.0918 0.1133 0.0626 0.0569 0.0778 0.1702 0.1124 0.3308 0.4640 0.3192 0.6428 0.5856 0.5050 0.4454 0.3699 0.4326 0.6653 0.7323 1.1493 1.0439 1.7206 1.3414 0.9630 1.2889 0.9750 1.4121 0.8893 1.0676 0.5741 0.5978 1.3374 0.5997 1.2897 1.4989 1.1725 0.7953 1.1980 1.4733 1.7781 2.5790 1.8565 1.7054 1.6067 1.7203 1.5930 1.9169 2.4530 1.0370 1.3065 1.1265 1.3125 2.5545 1.2199 1.1856 1.1841 1.0821 1.2956 1.3608 1.3094 1.4683 1.5373 1.3751 1.3897 4.7268 6.0516 1.4076 1.3717 2.8409 1.3691 1.3245 1.4189 1.3959 1.3658 11.8223 11.4235 16.8651 5.4729 5.6148 5.7730 5.7118 5.7040 5.7369 5.9152 6.0618 6.1793 6.1689 6.2131 6.2225 6.3465 6.4390 6.5256 6.5619 0.1640 0.0395 1.1019 0.4492 2.3021 1.7171 0.4078 0.4088 0.4777 2.7213 0.7185 1.7685 1.2451 3.1449 3.0004 2.4307 1.4427 15.7889 6.9403 6.5929 2.9965 5.6638 12.2416 0.8978 6.7154 0.4094 5.1912 5.8868 6.3011 20.9298 17.5968 14.3315 4.2517 5.7123 17.5203 84.1460 3.6247 15.9783 48.5993 4.6107 14.1606 22.7374 85.7700 97.8253 119.3556 7.6455 29.8100 17.9632 47.3842 184.8546 173.0893 23.3191 40.4236 28.2786 25.5066 14.6619 237.2689 1.1521 6.1457 9.5358 45.4576 113.6345 30.7828 5.3062 10.5209 1.4836 18.0145 12.2763 3.7952 5.4814 4.0965 13.5280 2.2217 16.3244 1.8305 24.4152 19.2487 222.9269 15.6125 17.9649 16.4439 5.2114 12.4157 20.7658 2.2293 197.1608 18.2308 38.7235 18.8530 12.2963 11.9994 26.2998 38.7728 24.2340 16.5413 28.6168 36.7381 1.0221 31.7563 1.4346 0.3266 0.3165 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 0.20 0.11 -0.04 0.02 -0.02 0.01 -0.03 -0.05 -0.01 -0.03 -0.05 0.11 -0.06 0.07 0.09 -0.07 0.01 -0.04 -0.01 -0.12 -0.04 -0.03 -0.08 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