Gaussian 09 GINC-KIMIK2079 CBGUSER 000265044 EM64L-G09RevD.01 5-Mar-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 279.07989999999984 0 1 AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14437.inp" -scrdir="/scratch/" chk=000265044.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265044 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 19 17 18 5 14 15 10 32 33 6 7 20 8 11 9 12 9 10 13 16 17 21 18 22 19 23 24 25 26 27 28 29 17 30 19 31 1.7316 1.7271 1.488 1.4917 1.4926 1.3988 1.0122 1.0076 1.5331 1.5251 1.1253 1.4242 1.3842 1.4323 1.381 1.4654 1.4078 1.3886 1.4242 1.4043 1.0874 1.4072 1.0909 1.4073 1.0883 1.1033 1.1004 1.1017 1.1029 1.1016 1.1017 1.3848 1.0878 1.3911 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 10 10 32 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 4 4 8 6 6 17 7 7 18 9 9 19 3 3 3 24 24 25 3 3 3 27 27 28 10 10 17 1 1 11 2 2 12 13 13 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 32 33 33 6 7 20 7 20 20 8 11 11 9 12 12 9 10 10 8 13 13 8 16 16 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 11 16 16 12 19 19 18 31 31 112.3118 111.4906 110.826 118.0125 118.323 114.3277 117.979 110.9404 108.0564 101.9457 108.774 108.7849 110.4179 127.6125 121.9652 110.3802 128.1945 121.4161 108.6629 119.7873 131.549 108.5027 120.013 131.4839 122.0477 119.2528 118.6208 116.8645 121.9166 121.2189 117.1234 121.433 121.4404 119.1301 121.4159 119.4525 109.1576 114.7623 108.7387 108.1723 107.1833 108.5677 108.5862 114.9784 109.3603 108.1264 106.918 108.5722 119.1447 120.2066 120.6415 117.9285 118.4573 123.6134 118.3123 118.9305 122.7571 119.5507 119.9402 120.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 32 32 33 33 3 3 7 7 20 20 3 3 6 6 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 4 4 8 8 6 6 21 21 7 7 22 22 9 9 23 23 10 10 30 30 2 2 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 6 7 20 6 7 20 24 25 26 24 25 26 27 28 29 27 28 29 8 16 8 16 8 11 8 11 8 11 9 12 9 12 9 12 9 10 9 10 17 21 17 21 8 13 8 13 18 22 18 22 7 13 7 13 4 16 4 16 19 23 19 23 17 30 17 30 1 16 1 16 2 19 2 19 18 31 18 31 1 11 1 11 13 31 13 31 49.7304 -67.2858 173.5441 -75.3405 167.6433 48.4733 56.1246 -65.4655 172.7469 -178.4406 59.9693 -61.8183 -175.0179 63.7334 -58.6858 59.0872 -62.1614 175.4193 18.4936 -164.7763 163.2596 -20.0103 -124.3598 56.3937 -2.621 178.1325 112.1856 -67.0609 129.497 -51.606 3.0269 -178.0761 -111.7716 67.1254 1.3377 -178.9659 -179.3658 0.3305 179.1852 -0.8602 0.0176 179.9721 -2.4124 177.7946 178.6033 -1.1896 -178.127 2.5277 0.6614 -178.6839 0.6591 -179.5803 -178.9888 0.7718 176.0479 -0.7022 -4.3366 178.9134 0.8578 -178.6906 -178.8801 1.5715 -176.1043 2.9252 0.7385 179.768 179.7013 0.026 -0.2536 -179.929 -179.9447 0.1614 -0.5994 179.5067 -0.0597 -179.9938 179.4977 -0.4364 179.9166 -0.4097 0.8914 -179.4349 179.6373 -0.429 -0.4694 179.4642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 10015 LenP2D= 32346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.13D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00477 0.00483 0.00703 0.00874 0.00932 0.01267 0.01463 0.01594 0.01658 0.01771 0.01801 0.01870 0.01969 0.02021 0.02060 0.02091 0.02102 0.02124 0.02157 0.02161 0.02181 0.02210 0.02227 0.04827 0.05707 0.06822 0.06880 0.07150 0.07342 0.07378 0.14007 0.15459 0.15954 0.15972 0.16000 0.16000 0.16000 0.16004 0.16029 0.16039 0.16048 0.16113 0.16268 0.16735 0.17971 0.19789 0.20072 0.22215 0.22666 0.23546 0.23777 0.24870 0.24886 0.25008 0.25065 0.25237 0.26210 0.28596 0.29968 0.30092 0.31203 0.32537 0.33328 0.33374 0.33437 0.33500 0.33529 0.33676 0.33748 0.34098 0.34714 0.34783 0.34885 0.35070 0.35249 0.36016 0.36355 0.36698 0.39463 0.40908 0.41698 0.43186 0.43930 0.45157 0.45613 0.46127 0.46436 0.46527 0.47179 0.47850 0.48261 0.51727 RFO step: Lambda=-1.37950409D-08. 1 2 0.00018710 0.00000002 0.00000023 0.00000023 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 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 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 3.45653 3.45274 2.79958 2.79030 2.78638 2.63038 1.91377 1.92003 2.92324 2.89061 2.09852 2.69726 2.65543 2.70009 2.64652 2.79779 2.69861 2.67809 2.69948 2.66833 2.06235 2.66704 2.06643 2.67648 2.06824 2.08528 2.10849 2.08835 2.08985 2.11007 2.08807 2.64845 2.06893 2.66147 2.06721 2.00762 2.01671 1.97277 2.12269 2.09875 2.06071 2.07453 1.96560 1.85118 1.77311 1.89278 1.90184 1.92621 2.22352 2.13328 1.93963 2.20950 2.13405 1.89716 2.09280 2.29323 1.88805 2.07087 2.32427 2.14367 2.07853 2.06098 2.03465 2.13923 2.10922 2.05103 2.10624 2.12580 2.09265 2.14710 2.04341 1.91576 1.98051 1.90263 1.88983 1.88549 1.88723 1.90477 1.99418 1.91612 1.87186 1.88420 1.88939 2.09177 2.09520 2.09621 2.06913 2.06130 2.15275 2.07722 2.07379 2.13217 2.08527 2.10217 2.09574 0.94510 -1.12432 3.08008 -1.40358 2.81018 0.73140 0.86665 -1.25031 2.92866 -3.04812 1.11811 -0.98611 -2.84731 1.34074 -0.78540 1.07166 -1.02347 3.13357 0.05997 -3.08296 -3.13138 0.00887 -2.18458 0.97650 -0.01773 -3.13984 1.98452 -1.13758 2.27009 -0.87620 0.03146 -3.11483 -1.96407 1.17283 -0.00118 3.14132 3.12211 -0.01857 3.13597 0.00847 0.01597 -3.11153 -0.03393 3.10861 3.11212 -0.02852 -3.11886 0.03922 0.01755 -3.10756 0.02154 -3.12119 -3.12111 0.01935 -3.13520 0.00771 0.00754 -3.13273 0.01803 -3.11553 -3.12232 0.02730 -3.13584 0.00461 0.00448 -3.13826 3.13746 -0.00323 -0.01797 3.12453 -3.13998 0.00377 -0.01507 3.12868 0.00211 3.13988 3.13615 -0.00927 3.13558 -0.00691 -0.00486 3.13583 3.13023 -0.00755 -0.01351 3.13190 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00011 -0.00001 -0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 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0.00001 0.00007 -0.00005 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00006 0.00006 0.00006 -0.00005 -0.00016 -0.00017 -0.00028 -0.00001 -0.00009 -0.00001 -0.00009 0.00000 -0.00005 0.00011 0.00006 -0.00004 -0.00013 0.00008 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00006 0.00004 -0.00004 0.00004 0.00001 0.00009 0.00001 0.00003 0.00001 0.00003 3.45661 3.45283 2.79955 2.79026 2.78633 2.63038 1.91376 1.92002 2.92324 2.89060 2.09852 2.69725 2.65546 2.70011 2.64654 2.79786 2.69864 2.67808 2.69950 2.66828 2.06232 2.66702 2.06642 2.67650 2.06821 2.08529 2.10848 2.08836 2.08984 2.11005 2.08809 2.64842 2.06890 2.66142 2.06719 2.00766 2.01671 1.97279 2.12269 2.09879 2.06068 2.07448 1.96556 1.85122 1.77311 1.89285 1.90182 1.92625 2.22347 2.13330 1.93963 2.20952 2.13402 1.89713 2.09280 2.29326 1.88804 2.07091 2.32424 2.14372 2.07848 2.06098 2.03459 2.13923 2.10928 2.05098 2.10628 2.12580 2.09265 2.14703 2.04348 1.91584 1.98057 1.90266 1.88978 1.88541 1.88719 1.90473 1.99421 1.91619 1.87185 1.88415 1.88939 2.09172 2.09525 2.09622 2.06910 2.06124 2.15285 2.07719 2.07373 2.13227 2.08521 2.10222 2.09575 0.94496 -1.12438 3.08004 -1.40379 2.81005 0.73128 0.86652 -1.25047 2.92850 -3.04818 1.11801 -0.98621 -2.84722 1.34086 -0.78535 1.07167 -1.02343 3.13354 0.05961 -3.08321 -3.13178 0.00858 -2.18463 0.97639 -0.01786 -3.14003 1.98440 -1.13776 2.27011 -0.87626 0.03156 -3.11480 -1.96404 1.17278 -0.00106 3.14134 3.12228 -0.01850 3.13610 0.00848 0.01604 -3.11158 -0.03396 3.10858 3.11216 -0.02848 -3.11882 0.03926 0.01751 -3.10760 0.02149 -3.12125 -3.12105 0.01940 -3.13525 0.00755 0.00737 -3.13301 0.01802 -3.11562 -3.12233 0.02721 -3.13584 0.00456 0.00459 -3.13820 3.13742 -0.00336 -0.01789 3.12452 -3.13997 0.00378 -0.01505 3.12869 0.00211 3.13985 3.13621 -0.00923 3.13554 -0.00687 -0.00486 3.13592 3.13024 -0.00751 -0.01350 3.13193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001219 0.000187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792582e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 19 17 18 5 14 15 10 32 33 6 7 20 8 11 9 12 9 10 13 16 17 21 18 22 19 23 24 25 26 27 28 29 17 30 19 31 1.8291 1.8271 1.4815 1.4766 1.4745 1.3919 1.0127 1.016 1.5469 1.5296 1.1105 1.4273 1.4052 1.4288 1.4005 1.4805 1.428 1.4172 1.4285 1.412 1.0913 1.4113 1.0935 1.4163 1.0945 1.1035 1.1158 1.1051 1.1059 1.1166 1.105 1.4015 1.0948 1.4084 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 10 10 32 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 4 4 8 6 6 17 7 7 18 9 9 19 3 3 3 24 24 25 3 3 3 27 27 28 10 10 17 1 1 11 2 2 12 13 13 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 32 33 33 6 7 20 7 20 20 8 11 11 9 12 12 9 10 10 8 13 13 8 16 16 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 11 16 16 12 19 19 18 31 31 115.0284 115.5491 113.0314 121.6211 120.2495 118.0702 118.8616 112.6208 106.0649 101.5918 108.4482 108.9673 110.3639 127.3985 122.228 111.1324 126.5949 122.2722 108.6994 119.9085 131.3921 108.1771 118.6521 133.1708 122.8235 119.0912 118.0852 116.5768 122.5691 120.8491 117.5153 120.6784 121.7993 119.9002 123.0197 117.0787 109.765 113.4749 109.0124 108.2792 108.0308 108.1304 109.1351 114.2583 109.7854 107.2495 107.9565 108.2543 119.8497 120.0463 120.104 118.5526 118.1038 123.3436 119.016 118.8197 122.1642 119.4772 120.4453 120.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 32 32 33 33 3 3 7 7 20 20 3 3 6 6 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 4 4 8 8 6 6 21 21 7 7 22 22 9 9 23 23 10 10 30 30 2 2 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 6 7 20 6 7 20 24 25 26 24 25 26 27 28 29 27 28 29 8 16 8 16 8 11 8 11 8 11 9 12 9 12 9 12 9 10 9 10 17 21 17 21 8 13 8 13 18 22 18 22 7 13 7 13 4 16 4 16 19 23 19 23 17 30 17 30 1 16 1 16 2 19 2 19 18 31 18 31 1 11 1 11 13 31 13 54.1501 -64.4189 176.4756 -80.4194 161.0116 41.9061 49.6551 -71.6377 167.7997 -174.6443 64.0629 -56.4997 -163.1391 76.819 -45.0 61.4014 -58.6405 179.5405 3.4359 -176.6407 -179.4151 0.5083 -125.1672 55.9492 -1.0159 -179.8995 113.7049 -65.1787 130.0664 -50.2027 1.8027 -178.4665 -112.5329 67.1979 -0.0677 179.9845 178.8839 -1.0639 179.6779 0.4854 0.9152 -178.2773 -1.944 178.1102 178.3116 -1.6342 -178.6976 2.247 1.0055 -178.0499 1.2341 -178.8312 -178.8262 1.1085 -179.6339 0.442 0.432 -179.4921 1.0333 -178.5068 -178.896 1.5639 -179.6703 0.2641 0.2568 -179.8089 179.7631 -0.1852 -1.0295 179.0221 -179.9073 0.2158 -0.8632 179.2599 0.1212 179.9017 179.6881 -0.5314 179.6556 -0.3959 -0.2787 179.6698 179.349 -0.4324 -0.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.07989999999984 AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.262266 0.000000 5.832385 5.652975 0.000000 5.115684 7.220554 6.000336 0.000000 5.310711 5.310507 1.487956 4.879238 0.000000 3.964120 6.331285 2.589401 3.744800 1.533137 0.000000 6.333036 3.964512 2.482339 4.488030 1.525098 2.375787 0.000000 4.504741 5.937166 3.595885 2.455310 2.429493 1.424224 2.351825 0.000000 5.944551 4.496423 3.555102 3.124481 2.428728 2.347695 1.432271 1.465437 0.000000 4.010333 7.082172 4.846627 1.398841 3.759649 2.449982 3.736311 1.407796 2.620316 0.000000 2.692312 7.699249 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3.864749 4.732872 2.404056 4.270435 2.815827 5.442846 6.134083 1.411335 2.439817 4.748986 5.812761 6.700837 6.955391 0.000000 8.520422 2.793353 5.162902 4.712149 4.328166 4.755843 2.808534 3.893577 2.452665 4.786462 6.136593 2.468143 1.416335 5.291692 6.566628 6.162956 6.691358 1.408389 0.000000 5.684688 5.669560 2.082899 5.535009 1.110488 2.171020 2.162687 3.125654 3.120779 4.403362 2.990125 2.979965 4.366875 3.406405 2.583523 4.850235 4.265736 4.253590 4.824976 0.000000 2.923718 8.353893 3.269820 5.371355 2.948480 2.194694 4.324037 3.479585 4.555464 3.980270 1.091346 5.558059 5.954903 3.848947 2.993016 3.458429 2.182941 6.727856 6.913766 3.072785 0.000000 8.314660 2.950567 2.986825 6.626084 2.884996 4.287399 2.172520 4.524924 3.467077 5.931679 5.524427 1.093509 3.950337 3.672256 4.093374 6.880437 6.683654 2.194107 3.463220 3.048644 5.777422 0.000000 7.379851 4.941259 5.732773 2.773768 4.652865 4.346619 3.463790 3.030989 2.212848 3.297098 5.510191 3.950171 1.094465 5.721459 7.064642 4.721736 5.612610 3.412033 2.148287 5.253364 6.495689 5.043570 0.000000 6.613939 5.252475 2.121295 5.491862 2.684849 3.271080 2.662524 3.570292 3.258673 4.673512 4.195300 3.108761 4.113377 1.103481 3.407952 5.347617 5.126690 3.970955 4.419332 3.706576 4.539046 3.329636 4.928842 0.000000 5.302860 6.943711 2.176633 5.604793 2.911186 2.957353 3.654577 3.696070 4.080125 4.529246 3.259131 4.503838 5.223825 1.115765 2.813077 4.707184 4.146180 5.534782 5.860213 3.848338 3.379738 4.665681 5.897969 1.798595 0.000000 6.951250 6.371120 2.112977 7.005241 3.421015 4.169013 3.965450 4.923730 4.833307 6.004604 4.699054 4.275343 5.821359 1.105106 2.681915 6.369927 5.791429 5.351542 6.046540 4.188895 4.629949 4.058352 6.676507 1.787134 1.798219 0.000000 6.754068 7.251364 2.113331 7.976095 3.417792 4.367344 4.555633 5.587937 5.689160 6.740780 4.549421 4.911962 6.907592 2.722066 1.105899 6.847573 5.884484 6.275340 7.158995 3.533666 3.989755 4.394182 7.845747 3.693893 3.193228 2.471073 0.000000 4.990068 7.908242 2.184899 6.921552 2.969589 3.297917 4.412682 4.664618 5.212723 5.585167 3.027679 5.239620 6.581833 2.783494 1.116603 5.408674 4.289549 6.586505 7.175167 3.135171 2.304763 5.058356 7.371052 3.813697 2.676909 3.074008 1.789459 0.000000 6.076507 7.061099 2.120859 7.347394 2.662636 3.600577 3.994347 4.908417 5.097347 6.068786 3.758018 4.524966 6.386773 3.411690 1.104959 6.151928 5.155484 5.932374 6.740096 2.261619 3.166355 4.119334 7.304446 4.229439 3.814061 3.691379 1.788129 1.800187 0.000000 2.890137 9.449326 6.358387 2.667015 5.441178 3.906907 5.788754 3.448273 4.818739 2.192129 3.458066 7.145432 5.559111 6.316548 6.886133 1.094828 2.168424 7.626231 6.964064 5.926892 4.346624 7.937513 5.304698 6.313546 5.619808 7.335786 7.864607 6.365904 7.190063 0.000000 9.437859 2.911843 6.232986 5.230084 5.421587 5.792517 3.902299 4.823449 3.447148 5.545237 7.153842 3.452284 2.184681 6.287685 7.645948 6.960081 7.613271 2.173586 1.093920 5.896893 7.967903 4.359638 2.469071 5.354709 6.844939 6.996161 8.206722 8.260541 7.818438 7.670506 0.000000 6.139627 6.724703 6.140868 1.012723 5.025832 4.131291 4.320672 2.718726 2.894603 2.107429 4.905404 5.244636 2.630202 6.027131 7.299271 3.361880 4.547681 5.063412 3.952800 5.669229 5.987978 6.298834 1.882727 5.421435 5.852307 7.068398 8.184160 7.321158 7.601379 3.677613 4.343743 0.000000 5.242140 8.392013 6.912235 1.016036 5.828083 4.567058 5.519643 3.389369 4.176480 2.096362 4.854454 6.646502 4.277035 6.771504 7.850503 2.624638 4.018573 6.670244 5.650126 6.421865 5.924489 7.638668 3.615500 6.368502 6.330405 7.828494 8.795202 7.628922 8.164068 2.421893 6.081373 1.739626 0.000000 0.5651584 0.1747421 0.1390076 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9959 LenP2D= 32051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1608.18609416398 -1608.27334104879 -0.087246884805 -1608.47041861097 -0.197077562178 -1608.45919060478 0.011228006187 -1608.50331753121 -0.044126926429 -1608.50728474709 -0.003967215887 -1608.50737174220 -0.000086995109 -1608.50739085238 -0.000019110176 -1608.50739320930 -0.000002356916 -1608.50752912409 -0.000135914797 -1608.50752955602 -0.000000431929 -1608.50752919466 0.000000361363 -1608.50752979112 -0.000000596458 -1608.50752979990 -0.000000008784 -1608.50752980028 -0.000000000377 -1608.50752980045 -0.000000000172 -1608.50752980042 0.000000000034 -1608.50752980 17 1.603288016158e+03 -7.003808599582e+03 2.183455742310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27343080e-01 -7.09770291e-01 5.61740631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043926214 0.008241978 -0.001009478 0.045424758 0.009705305 -0.000883069 -0.014891626 0.003723507 0.001130327 0.004372715 0.005831764 0.005211681 0.007768399 0.000006222 -0.005455291 0.010933300 -0.001559602 -0.001350389 -0.013588767 -0.007586214 -0.002418144 0.001302957 0.009045329 -0.002052433 -0.010627597 0.012190578 -0.002961471 -0.005255804 -0.011545132 -0.001231447 -0.004027354 0.005027715 -0.001791007 0.002694649 0.004600278 -0.000950646 0.006515012 -0.009461567 0.002161560 0.012564893 0.003240191 -0.002248522 0.012834280 0.004975406 0.000983302 0.010722332 -0.008421273 0.001229319 0.019295763 0.001710724 0.000679027 -0.022385669 0.000683271 -0.000185739 -0.002014222 -0.012840623 0.002162563 0.000001998 0.000471356 0.009421465 -0.003280274 -0.000398062 -0.001873972 0.000476922 0.001660603 -0.000181489 0.004350631 -0.003941965 -0.000104975 0.000141017 -0.000673343 -0.000300003 -0.007930833 -0.002295067 0.000055268 -0.000348312 0.002113539 0.000339263 -0.000315369 0.000764318 0.001405132 -0.004872169 -0.000507282 0.002738861 0.000068871 -0.000859802 -0.002845303 -0.003207850 -0.003292454 0.000498667 0.003033361 -0.001231432 0.000297830 0.003213251 -0.001890686 -0.001129478 -0.009043048 -0.007487580 0.000658590 0.045424758 0.008826237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1608.52332731088 -1608.52333389812 -0.000006587233 -1608.52333385549 0.000000042624 -1608.52333392296 -0.000000067466 -1608.52333392395 -0.000000000989 -1608.52333392496 -0.000000001019 -1608.52333392497 -0.000000000004 -1608.52333392496 0.000000000008 -1608.52333392 8 1.602453904393e+03 -6.952393335462e+03 2.158269219778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701068 -100.700428 -14.024487 -13.998708 -9.970081 -9.967573 -9.967534 -9.947403 -9.929178 -9.925997 -9.924315 -9.921569 -9.920174 -9.919886 -9.919139 -9.916853 -9.915983 -9.909876 -9.909105 -9.180089 -9.179467 -7.005790 -7.005134 -6.992160 -6.991812 -6.991559 -6.991212 -0.861095 -0.848627 -0.813337 -0.802336 -0.781927 -0.749954 -0.717322 -0.695768 -0.682203 -0.644725 -0.641603 -0.640334 -0.586740 -0.561185 -0.551125 -0.539677 -0.517602 -0.489956 -0.476569 -0.459652 -0.445304 -0.437414 -0.432202 -0.416988 -0.408396 -0.403096 -0.394685 -0.386580 -0.375232 -0.372534 -0.362549 -0.350034 -0.348251 -0.336995 -0.334084 -0.329427 -0.324446 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97461 1.01025 1.08685 0.92996 1.78259 1.80259 1.80241 0.22894 0.22737 0.22794 0.66586 0.92082 0.91251 0.58829 0.96160 0.98410 0.74383 1.22402 0.97462 1.01023 1.08785 0.92661 1.78306 1.80205 1.80246 0.22887 0.22738 0.22792 0.67225 0.91420 0.91326 0.59370 0.94977 0.98336 1.15935 0.83099 0.82851 0.71474 1.19221 0.92186 0.90769 0.39593 0.09845 0.03127 1.15902 0.83140 0.81084 0.75810 0.98667 0.96305 1.20777 0.23047 0.20582 0.54701 1.17433 0.81388 0.72514 0.65884 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6317 -2.2109 0.8301 2.4446 -148.0253 -100.1443 -127.6709 -0.8286 -0.4181 -4.8183 -22.7451 25.1358 -2.3907 -0.8286 -0.4181 -4.8183 11.8592 -65.0470 -11.4265 -16.9303 -27.9302 5.2439 6.0974 11.0870 13.1478 3.8856 -7355.6524 -1949.8876 -364.5107 -93.0488 -14.0875 -33.4491 -76.4948 -4.3501 -10.8048 -1389.5255 -1226.7950 -448.0393 -37.2921 -13.9884 -27.4336 0 -1608.5233339 6.918E-9 1.239E-5 -16.9104362,18.687878,-1.7774418,-0.6160687,-0.3108467,-3.5822809 C01 [X(C15H14Cl2N2)] -0.2485198 -0.8698203 0.3265691 @ -0.000004258 -0.000006066 -0.000001777 0.000006343 0.000006278 0.000001191 -0.000004911 -0.000001160 0.000012553 -0.000008851 -0.000002284 -0.000004761 -0.000015518 0.000015095 -0.000005132 0.000018134 -0.000015201 0.000008419 -0.000004741 0.000020780 0.000004288 -0.000018423 -0.000002100 -0.000005806 0.000034305 -0.000004804 0.000008444 0.000014113 0.000000367 -0.000005665 -0.000040424 0.000009210 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AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000265044 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.07989999999984 0 1 AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29013.inp" -scrdir="/scratch/" chk=000265044-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265044 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000033 0.027954 0.005204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.1468107901 234 536 234 76 76 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 33 33 33 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 0 279.07989999999984 AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.530640 0.000000 5.965867 5.750111 0.000000 5.205099 7.421437 6.027025 0.000000 5.441514 5.416725 1.481475 4.915122 0.000000 4.086054 6.470058 2.607702 3.764298 1.546914 0.000000 6.463720 4.090881 2.505559 4.517479 1.529644 2.384047 0.000000 4.627718 6.094389 3.617225 2.476233 2.442715 1.427328 2.356554 0.000000 6.083350 4.642831 3.581702 3.162049 2.440754 2.363095 1.428828 1.480528 0.000000 4.120913 7.262740 4.886771 1.391939 3.794175 2.471682 3.760108 1.428043 2.650888 0.000000 2.794353 7.854899 3.318695 4.280654 2.647253 1.405194 3.764152 2.480130 3.707125 2.889254 0.000000 7.844301 2.798533 3.126736 5.630556 2.618274 3.758298 1.400480 3.697591 2.477857 5.054789 5.108584 0.000000 7.256658 4.116671 4.805046 3.315536 3.768808 3.761018 2.447820 2.659216 1.417186 3.394638 5.062736 2.856959 0.000000 6.127110 6.021059 1.476565 5.936128 2.495181 3.105005 3.068009 3.820588 3.817131 4.913369 3.747977 3.654766 4.895844 0.000000 5.844720 6.998645 1.474489 7.042251 2.500620 3.347865 3.825798 4.636563 4.867827 5.770735 3.515452 4.425644 6.167277 2.461288 0.000000 2.779398 8.527577 5.287303 2.431385 4.346758 2.812361 4.750100 2.449633 3.886490 1.428505 2.476588 6.126017 4.793320 5.326451 5.854770 0.000000 1.829118 8.749393 4.632251 3.710792 3.881749 2.396621 4.720901 2.798724 4.256567 2.449033 1.412021 6.117327 5.434985 4.821002 4.887401 1.401498 0.000000 8.753328 1.827111 4.460348 5.678089 3.864749 4.732873 2.404056 4.270435 2.815827 5.442846 6.134083 1.411335 2.439818 4.748986 5.812761 6.700838 6.955391 0.000000 8.520422 2.793354 5.162902 4.712149 4.328167 4.755843 2.808534 3.893578 2.452665 4.786462 6.136593 2.468142 1.416334 5.291692 6.566629 6.162956 6.691358 1.408390 0.000000 5.684687 5.669561 2.082899 5.535009 1.110489 2.171021 2.162687 3.125655 3.120779 4.403363 2.990125 2.979966 4.366875 3.406405 2.583523 4.850236 4.265736 4.253591 4.824976 0.000000 2.923718 8.353893 3.269820 5.371356 2.948481 2.194694 4.324037 3.479585 4.555465 3.980270 1.091347 5.558060 5.954903 3.848947 2.993015 3.458430 2.182941 6.727856 6.913766 3.072785 0.000000 8.314660 2.950568 2.986824 6.626084 2.884996 4.287399 2.172519 4.524924 3.467077 5.931679 5.524427 1.093509 3.950336 3.672256 4.093375 6.880437 6.683654 2.194107 3.463220 3.048644 5.777422 0.000000 7.379851 4.941259 5.732772 2.773768 4.652865 4.346620 3.463790 3.030989 2.212849 3.297099 5.510192 3.950170 1.094464 5.721459 7.064643 4.721737 5.612611 3.412033 2.148286 5.253364 6.495690 5.043570 0.000000 6.613939 5.252474 2.121295 5.491863 2.684849 3.271081 2.662524 3.570293 3.258673 4.673512 4.195301 3.108761 4.113377 1.103481 3.407952 5.347618 5.126690 3.970955 4.419332 3.706576 4.539046 3.329636 4.928842 0.000000 5.302861 6.943711 2.176634 5.604793 2.911186 2.957353 3.654577 3.696070 4.080125 4.529246 3.259132 4.503838 5.223825 1.115765 2.813077 4.707184 4.146180 5.534782 5.860213 3.848338 3.379739 4.665681 5.897969 1.798595 0.000000 6.951250 6.371120 2.112977 7.005241 3.421015 4.169013 3.965450 4.923730 4.833307 6.004604 4.699054 4.275344 5.821359 1.105106 2.681915 6.369927 5.791429 5.351542 6.046541 4.188895 4.629949 4.058352 6.676506 1.787134 1.798218 0.000000 6.754068 7.251365 2.113331 7.976095 3.417792 4.367344 4.555634 5.587938 5.689161 6.740780 4.549422 4.911963 6.907592 2.722066 1.105899 6.847574 5.884484 6.275341 7.158996 3.533667 3.989755 4.394182 7.845748 3.693893 3.193229 2.471073 0.000000 4.990068 7.908242 2.184900 6.921552 2.969588 3.297916 4.412683 4.664619 5.212723 5.585167 3.027680 5.239620 6.581833 2.783494 1.116602 5.408675 4.289549 6.586505 7.175167 3.135171 2.304763 5.058356 7.371052 3.813698 2.676910 3.074008 1.789459 0.000000 6.076507 7.061099 2.120860 7.347394 2.662636 3.600577 3.994347 4.908417 5.097347 6.068786 3.758018 4.524967 6.386772 3.411690 1.104959 6.151929 5.155484 5.932374 6.740096 2.261619 3.166355 4.119334 7.304446 4.229439 3.814061 3.691379 1.788129 1.800187 0.000000 2.890136 9.449326 6.358387 2.667015 5.441178 3.906906 5.788754 3.448272 4.818740 2.192129 3.458065 7.145432 5.559111 6.316548 6.886133 1.094827 2.168424 7.626231 6.964064 5.926892 4.346624 7.937513 5.304698 6.313546 5.619808 7.335786 7.864606 6.365904 7.190062 0.000000 9.437859 2.911843 6.232986 5.230084 5.421587 5.792517 3.902299 4.823449 3.447148 5.545238 7.153842 3.452283 2.184681 6.287685 7.645949 6.960082 7.613271 2.173586 1.093920 5.896893 7.967904 4.359638 2.469071 5.354709 6.844939 6.996160 8.206722 8.260540 7.818438 7.670506 0.000000 6.139627 6.724703 6.140867 1.012722 5.025832 4.131290 4.320672 2.718726 2.894604 2.107429 4.905403 5.244636 2.630202 6.027131 7.299271 3.361879 4.547681 5.063412 3.952800 5.669229 5.987978 6.298834 1.882728 5.421435 5.852306 7.068397 8.184160 7.321158 7.601379 3.677613 4.343743 0.000000 5.242140 8.392014 6.912235 1.016036 5.828084 4.567058 5.519644 3.389369 4.176481 2.096363 4.854454 6.646503 4.277035 6.771505 7.850503 2.624638 4.018573 6.670245 5.650126 6.421866 5.924490 7.638669 3.615501 6.368503 6.330405 7.828494 8.795203 7.628922 8.164068 2.421893 6.081373 1.739626 0.000000 C15H14Cl2N2 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 0 279.07989999999984 AuxInfo=1/0/N:14,15,19,13,12,11,16,18,17,9,7,6,10,8,5,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33ClClNNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s8;s6;s7;s9;s3;s3;s10;s1s11s16;s2s12;s13s18;s5;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651583 0.1747421 0.1390076 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= 11325 NPrTT= 56384 LenC2= 9959 LenP2D= 32051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1608.22474869372 -1608.29547817754 -0.070729483816 -1608.48559593408 -0.190117756539 -1608.47636611285 0.009229821228 -1608.51707527693 -0.040709164077 -1608.52317456449 -0.006099287566 -1608.52326912484 -0.000094560351 -1608.52328799077 -0.000018865926 -1608.52328932126 -0.000001330491 -1608.52330451700 -0.000015195735 -1608.52330477558 -0.000000258584 -1608.52330462419 0.000000151394 -1608.52330493039 -0.000000306201 -1608.52330494046 -0.000000010073 -1608.52330494068 -0.000000000218 -1608.52330494075 -0.000000000068 -1608.52330494078 -0.000000000031 -1608.52330494 17 1.602454074022e+03 -6.952393520530e+03 2.158269330777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.78D+02 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.16D+02 1.96D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.94D-01 1.87D-01. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.33D-03 4.37D-03. 77 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.57D-07 3.41D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.82D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.32D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.212 -0.790 208.764 0.495 -14.599 97.424 581.222 -2.273 421.053 1.413 -51.263 158.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2724.400S Mon Mar 5 16:59:54 2018 -100.70107 -100.70042 -14.02448 -13.99869 -9.97008 -9.96757 -9.96753 -9.94740 -9.92918 -9.92600 -9.92431 -9.92156 -9.92017 -9.91988 -9.91913 -9.91685 -9.91598 -9.90988 -9.90910 -9.18010 -9.17946 -7.00580 -7.00513 -6.99217 -6.99182 -6.99155 -6.99120 -0.86109 -0.84862 -0.81333 -0.80234 -0.78193 -0.74995 -0.71732 -0.69577 -0.68220 -0.64472 -0.64160 -0.64033 -0.58674 -0.56118 -0.55112 -0.53968 -0.51760 -0.48995 -0.47657 -0.45965 -0.44530 -0.43741 -0.43220 -0.41699 -0.40839 -0.40309 -0.39468 -0.38658 -0.37523 -0.37253 -0.36255 -0.35003 -0.34825 -0.33699 -0.33408 -0.32943 -0.32445 -0.32320 -0.31402 -0.30738 -0.29310 -0.26772 -0.26704 -0.26663 -0.24082 -0.23881 -0.20824 -0.18261 -0.16668 -0.07039 -0.05707 -0.03423 -0.01582 -0.01410 -0.00934 0.03824 0.06174 0.07540 0.08404 0.09342 0.10496 0.10972 0.12116 0.12577 0.13035 0.13263 0.13892 0.14940 0.15282 0.16109 0.16880 0.17638 0.17964 0.18031 0.18990 0.19844 0.20836 0.21124 0.22270 0.22586 0.23753 0.24502 0.25315 0.25596 0.26707 0.27061 0.27558 0.28606 0.28849 0.29561 0.30803 0.31684 0.32164 0.33048 0.33313 0.34055 0.35287 0.35674 0.35983 0.36087 0.36634 0.37187 0.37781 0.38396 0.39170 0.39674 0.40198 0.40753 0.41895 0.42182 0.42428 0.43354 0.43902 0.45454 0.45894 0.46843 0.47997 0.49536 0.50082 0.50984 0.52701 0.53476 0.54283 0.55629 0.56444 0.58264 0.59307 0.60018 0.61332 0.61832 0.63530 0.63869 0.65717 0.66757 0.68903 0.69191 0.70290 0.71605 0.73776 0.75822 0.77741 0.78573 0.80053 0.82290 0.82977 0.85812 0.87422 0.87865 0.90409 0.92599 0.94370 0.95921 0.96725 0.97363 0.98508 1.00546 1.00624 1.03949 1.05540 1.06358 1.08461 1.09205 1.10549 1.11305 1.12740 1.13662 1.16031 1.16428 1.21835 1.24367 1.25448 1.26196 1.28310 1.30345 1.36602 1.37431 1.42242 1.44656 1.49165 1.52141 5.87743 5.87908 5.91043 5.91215 5.91374 5.91530 8.81364 8.84012 22.26191 22.42900 22.51408 22.53998 22.56869 22.58569 22.60049 22.63826 22.66520 22.68351 22.71957 22.72020 22.74303 22.79577 22.81575 31.48367 31.52158 217.71600 217.74695 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 Cl Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.074518 -0.065472 -0.081012 -0.700148 -0.389826 0.303367 0.255259 -0.002906 0.232703 0.396736 -0.436921 -0.412300 -0.353185 -0.628674 -0.620229 -0.444679 -0.093835 -0.101626 -0.255244 0.253461 0.266857 0.290684 0.205119 0.247595 0.210985 0.218800 0.232675 0.198788 0.221481 0.243373 0.252475 0.314281 0.315938 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 Cl Cl N N C C C C C C C C C C C C C C C -0.074518 -0.065472 -0.081012 -0.069929 -0.136365 0.303367 0.255259 -0.002906 0.232703 0.396736 -0.170065 -0.121616 -0.148066 0.048705 0.032716 -0.201306 -0.093835 -0.101626 -0.002769 0.00000 -2.85403151e-01 -8.53681856e-01 3.38726893e-01 3.18212353e+02 -7.89554215e-01 2.08764361e+02 4.95312728e-01 -1.45986628e+01 9.74242487e+01 -9.1993 -5.5187 -1.8543 -0.0006 0.0013 0.0014 26.3950 56.7664 65.6965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2597 56.7555 65.6944 72.9736 100.4682 119.4570 155.6142 199.6498 214.3356 223.9004 229.1572 239.7928 243.9348 262.0984 281.4206 304.1902 315.4565 334.3212 380.3260 387.4846 400.6574 410.0094 439.2329 462.1616 493.9784 536.6884 557.4467 562.8035 579.1998 585.7424 650.4966 687.0634 701.9933 750.6520 756.4935 799.6659 818.9892 845.7634 847.0886 862.7347 882.9362 912.1426 925.7016 983.8365 991.8360 1022.3125 1042.5134 1058.9524 1069.4345 1087.3106 1101.0944 1126.4116 1136.7663 1163.4566 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