Gaussian 09 GINC-KIMIK2029 CBGUSER 000259677 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.07996999999983 0 1 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1660.inp" -scrdir="/scratch/" chk=000259677.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 000259677 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 34 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 22 22 22 16 18 22 18 6 6 8 8 9 11 10 13 18 12 23 14 24 16 17 15 25 15 26 27 19 20 28 21 29 21 30 31 32 33 34 2.1143 1.3822 1.4536 1.2052 1.2173 1.2165 1.4947 1.4779 1.4058 1.4051 1.341 1.4031 1.4894 1.471 1.1105 1.3957 1.0957 1.4008 1.4051 1.3962 1.0921 1.3993 1.0911 1.0902 1.3914 1.3973 1.0955 1.4007 1.0921 1.3979 1.091 1.0901 1.0957 1.0941 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 5 8 8 9 6 6 7 7 7 13 8 8 12 7 7 14 10 10 16 9 9 15 11 11 15 13 13 14 1 1 12 12 12 20 2 2 3 16 16 21 17 17 21 19 19 20 2 2 2 32 32 33 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 5 8 8 9 11 11 7 10 10 13 18 18 12 23 23 14 24 24 16 17 17 15 25 25 15 26 26 14 27 27 12 19 19 20 28 28 3 9 9 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 116.7516 125.515 117.1047 117.3792 121.6756 118.9569 119.3675 113.9848 122.0766 123.8983 120.1344 122.6956 117.1477 126.6014 118.8123 114.5844 120.2627 119.3893 120.3461 120.4034 120.7764 118.7864 120.0393 119.8395 120.1199 120.2079 119.7708 120.021 119.9853 119.9186 120.0953 119.8138 118.7056 121.4717 120.1591 119.6871 120.1449 121.7034 109.2651 128.9928 119.2379 120.8706 119.8914 120.2274 119.6761 120.0949 120.1155 119.7208 120.163 110.4103 108.5917 102.7882 110.7203 111.8768 112.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 18 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 7 7 18 18 7 7 13 13 8 8 23 23 7 7 24 24 10 10 17 17 10 10 16 16 9 9 25 25 11 11 26 26 1 1 12 12 12 12 28 28 16 16 29 29 17 17 30 30 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 18 18 18 18 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 9 32 33 34 7 10 7 10 6 10 6 10 13 18 13 18 14 24 14 24 12 23 12 23 15 25 15 25 2 3 2 3 16 17 16 17 15 26 15 26 1 19 1 19 20 28 20 28 14 27 14 27 13 27 13 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -1.3624 -179.2921 44.9461 -76.6183 164.4277 114.9383 -67.2874 -64.6977 113.0766 -119.8932 62.3789 60.204 -117.5239 -179.6251 2.1408 0.2773 -177.9568 179.324 -1.175 -0.5811 178.92 1.0304 -179.5017 178.5804 -1.9517 0.2181 -179.3763 178.548 -1.0463 -67.7337 114.5326 113.9826 -63.7511 -123.3083 58.831 57.2045 -120.6562 0.3902 -179.7913 -179.106 0.7124 3.1972 -177.8965 -178.9 0.0063 177.5895 -3.4951 -0.3052 178.6101 -0.4134 179.9058 179.1799 -0.501 0.1101 179.7904 -179.7078 -0.0275 179.2884 -0.6176 0.3704 -179.5357 0.225 179.7613 -178.6853 0.8509 -0.4505 179.8626 179.4565 -0.2304 0.157 179.8426 -179.3773 0.3083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10860 LenP2D= 35102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 6.24D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00358 0.00627 0.00694 0.01244 0.01641 0.01835 0.01904 0.01939 0.01970 0.02031 0.02064 0.02093 0.02097 0.02101 0.02112 0.02115 0.02121 0.02129 0.02136 0.02144 0.02155 0.02194 0.02246 0.02347 0.03323 0.04546 0.06092 0.09997 0.10248 0.10712 0.13487 0.14918 0.15709 0.15879 0.15931 0.15977 0.15995 0.16001 0.16007 0.16019 0.16081 0.16132 0.16472 0.18462 0.20884 0.21972 0.22006 0.22586 0.22639 0.23400 0.24138 0.24446 0.24586 0.25097 0.26051 0.26612 0.27471 0.28644 0.30532 0.32572 0.32782 0.33900 0.34157 0.34197 0.34202 0.34305 0.34419 0.34572 0.34581 0.34689 0.34719 0.34805 0.34822 0.35210 0.35540 0.38128 0.39931 0.41265 0.41631 0.42507 0.43543 0.44141 0.45194 0.45476 0.45688 0.46060 0.46597 0.47055 0.48803 0.55723 0.65425 0.79088 0.97252 1.00089 1.06556 RFO step: Lambda=-9.45411648D-08. 1 2 3 0.00127183 0.00000137 0.00000000 0.00000130 0.00000017 0.00000017 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 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 4.09008 2.63315 2.80072 2.37164 2.44240 2.43554 2.80500 2.82851 2.70411 2.68155 2.58759 2.68071 2.82990 2.79421 2.07848 2.66587 2.06994 2.69756 2.69630 2.66078 2.06864 2.66933 2.06958 2.06888 2.66332 2.66131 2.06099 2.67170 2.06624 2.66880 2.06870 2.06945 2.08401 2.08284 2.07650 2.02848 2.15875 2.03194 2.09240 2.17391 2.04332 2.06596 2.00895 2.14407 2.11854 2.08742 2.18601 2.00959 2.33959 1.96506 1.97824 2.12095 2.07259 2.08925 2.09641 2.13994 2.04052 2.11614 2.05267 2.11437 2.09205 2.08945 2.10157 2.08372 2.09643 2.10303 2.10434 2.04533 2.13285 2.11876 2.06369 2.10070 2.13828 1.96677 2.17797 2.08318 2.10058 2.09942 2.09910 2.08630 2.09777 2.09163 2.08482 2.10674 1.91644 1.92239 1.82611 1.91103 1.94529 1.94120 -0.06528 3.09524 1.22290 -0.88295 -2.97072 -0.41150 2.56863 2.74413 -0.55893 -1.07719 2.22328 2.06751 -0.91521 3.12999 -0.03243 -0.01474 3.10603 -3.14014 -0.02880 0.00436 3.11569 0.10639 -3.00693 3.07663 -0.03670 0.01250 -3.13429 -3.11030 0.02609 -0.14453 3.01650 2.97706 -0.14510 -2.35091 0.91501 0.76225 -2.25501 0.00866 3.13392 -3.10239 0.02286 0.13305 -3.04889 -3.12596 -0.02471 3.02608 -0.10587 0.00508 -3.12687 0.00057 -3.14021 -3.13564 0.00677 -0.01111 3.12966 -3.13626 0.00452 3.12909 -0.01385 0.02655 -3.11639 0.01236 -3.13535 -3.13908 -0.00361 -0.00813 3.13237 3.13480 -0.00789 -0.01089 3.13181 3.13686 -0.00362 0.00000 -0.00004 -0.00001 0.00007 0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00008 -0.00006 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00011 -0.00009 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00009 0.00004 0.00013 -0.00010 -0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00006 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00006 -0.00001 0.00009 0.00003 0.00059 0.00066 0.00044 0.00051 -0.00018 -0.00015 -0.00002 0.00001 0.00014 0.00012 0.00000 -0.00002 0.00023 -0.00002 0.00017 -0.00008 0.00003 -0.00001 0.00000 -0.00004 -0.00046 -0.00044 -0.00042 -0.00040 0.00028 0.00031 0.00054 0.00056 0.00003 -0.00006 0.00004 -0.00004 0.00008 0.00010 0.00005 0.00008 -0.00006 -0.00008 -0.00004 -0.00005 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00004 0.00006 0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00005 0.00004 0.00004 -0.00006 -0.00002 0.00007 0.00003 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00004 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0.00022 -0.00253 -0.00247 -0.00240 0.00042 0.00032 0.00047 0.00037 0.00051 0.00061 0.00059 0.00070 -0.00001 0.00006 -0.00009 -0.00002 0.00000 0.00002 0.00008 0.00010 0.00015 0.00010 0.00004 0.00000 0.00005 0.00006 -0.00002 0.00000 -0.00062 -0.00057 -0.00055 -0.00050 0.00042 0.00059 0.00047 0.00063 -0.00002 0.00004 -0.00004 0.00002 0.00032 0.00024 0.00016 0.00008 -0.00028 -0.00034 -0.00012 -0.00018 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00009 -0.00006 -0.00005 -0.00009 0.00003 -0.00001 0.00005 0.00001 0.00011 0.00007 -0.00011 -0.00006 -0.00007 -0.00002 0.00007 0.00002 0.00011 0.00005 4.09010 2.63299 2.80068 2.37172 2.44241 2.43553 2.80502 2.82843 2.70413 2.68158 2.58755 2.68070 2.82995 2.79422 2.07848 2.66584 2.06995 2.69759 2.69622 2.66077 2.06865 2.66934 2.06959 2.06888 2.66327 2.66137 2.06101 2.67176 2.06623 2.66877 2.06870 2.06945 2.08400 2.08285 2.07649 2.02852 2.15872 2.03199 2.09239 2.17407 2.04320 2.06591 2.00898 2.14397 2.11859 2.08741 2.18611 2.00950 2.33954 1.96513 1.97823 2.12100 2.07256 2.08923 2.09640 2.13991 2.04054 2.11619 2.05260 2.11438 2.09205 2.08940 2.10161 2.08368 2.09642 2.10308 2.10424 2.04542 2.13286 2.11875 2.06378 2.10062 2.13825 1.96694 2.17782 2.08316 2.10061 2.09942 2.09909 2.08627 2.09781 2.09163 2.08478 2.10677 1.91646 1.92235 1.82615 1.91098 1.94537 1.94115 -0.06511 3.09546 1.22037 -0.88542 -2.97312 -0.41108 2.56895 2.74460 -0.55855 -1.07668 2.22389 2.06810 -0.91452 3.12998 -0.03237 -0.01483 3.10600 -3.14013 -0.02878 0.00444 3.11579 0.10654 -3.00683 3.07667 -0.03670 0.01255 -3.13422 -3.11032 0.02609 -0.14515 3.01593 2.97651 -0.14560 -2.35049 0.91559 0.76272 -2.25438 0.00864 3.13396 -3.10243 0.02289 0.13337 -3.04865 -3.12580 -0.02464 3.02580 -0.10620 0.00496 -3.12705 0.00059 -3.14022 -3.13564 0.00673 -0.01114 3.12967 -3.13635 0.00446 3.12904 -0.01394 0.02658 -3.11639 0.01241 -3.13534 -3.13898 -0.00354 -0.00824 3.13231 3.13473 -0.00790 -0.01082 3.13183 3.13697 -0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.008099 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287760e-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 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 22 22 22 16 18 22 18 6 6 8 8 9 11 10 13 18 12 23 14 24 16 17 15 25 15 26 27 19 20 28 21 29 21 30 31 32 33 34 2.1644 1.3934 1.4821 1.255 1.2925 1.2888 1.4843 1.4968 1.431 1.419 1.3693 1.4186 1.4975 1.4786 1.0999 1.4107 1.0954 1.4275 1.4268 1.408 1.0947 1.4125 1.0952 1.0948 1.4094 1.4083 1.0906 1.4138 1.0934 1.4123 1.0947 1.0951 1.1028 1.1022 1.0988 -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 = 0.0001|-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 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 18 4 4 5 8 8 9 6 6 7 7 7 13 8 8 12 7 7 14 10 10 16 9 9 15 11 11 15 13 13 14 1 1 12 12 12 20 2 2 3 16 16 21 17 17 21 19 19 20 2 2 2 32 32 33 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 5 8 8 9 11 11 7 10 10 13 18 18 12 23 23 14 24 24 16 17 17 15 25 25 15 26 26 14 27 27 12 19 19 20 28 28 3 9 9 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 116.2233 123.6875 116.4217 119.8855 124.5556 117.0734 118.3708 115.1042 122.846 121.3833 119.6004 125.2491 115.1408 134.0488 112.5896 113.345 121.5217 118.7507 119.705 120.1153 122.6095 116.9133 121.2458 117.6093 121.1443 119.8655 119.7166 120.4111 119.3885 120.1165 120.4949 120.5696 117.1888 122.2034 121.3958 118.2408 120.361 122.5144 112.6877 124.7882 119.3572 120.3545 120.2882 120.2695 119.5365 120.1931 119.8414 119.4512 120.7074 109.8038 110.1449 104.6286 109.4938 111.4569 111.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 18 18 18 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 7 7 18 18 7 7 13 13 8 8 23 23 7 7 24 24 10 10 17 17 10 10 16 16 9 9 25 25 11 11 26 26 1 1 12 12 12 12 28 28 16 16 29 29 17 17 30 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 18 18 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 18 18 18 18 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 9 32 33 34 7 10 7 10 6 10 6 10 13 18 13 18 14 24 14 24 12 23 12 23 15 25 15 25 2 3 2 3 16 17 16 17 15 26 15 26 1 19 1 19 20 28 20 28 14 27 14 27 13 27 13 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 -3.7402 177.3444 70.067 -50.5894 -170.2097 -23.5773 147.1717 157.227 -32.0241 -61.7182 127.3846 118.4594 -52.4379 179.3353 -1.8579 -0.8444 177.9624 -179.9166 -1.6502 0.2496 178.516 6.0959 -172.2845 176.2777 -2.1027 0.7163 -179.5815 -178.2073 1.4949 -8.281 172.8327 170.5729 -8.3134 -134.6974 52.426 43.6739 -129.2027 0.4962 179.5602 -177.754 1.3101 7.6232 -174.6885 -179.1042 -1.4159 173.3816 -6.0657 0.2908 -179.1565 0.0329 -179.9206 -179.6588 0.3877 -0.6368 179.3165 -179.6942 0.2591 179.2834 -0.7934 1.521 -178.5558 0.7081 -179.6425 -179.8563 -0.2068 -0.4659 179.4714 179.6108 -0.4519 -0.6239 179.4397 179.729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.07996999999983 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.255314 0.000000 7.185014 2.261429 0.000000 5.737377 4.655585 4.543015 0.000000 5.223768 5.397547 5.643805 2.163846 0.000000 4.999215 4.411631 4.635289 1.217327 1.216485 0.000000 4.992416 3.041153 3.498646 3.354765 2.965083 2.492833 0.000000 4.191079 3.114472 3.853921 2.318155 2.320804 1.494651 1.477948 0.000000 5.838012 2.342504 2.435141 4.151167 4.248298 3.591419 1.405842 2.518497 0.000000 3.247184 2.782810 4.171274 3.023235 3.327476 2.482130 2.488622 1.340977 3.197055 0.000000 5.366018 4.336013 4.724132 4.120267 2.955113 3.058967 1.405055 2.483804 2.426513 3.529932 0.000000 3.062217 3.830685 5.174752 3.205535 3.820213 3.013081 3.879651 2.512828 4.607975 1.470993 4.830405 0.000000 6.852307 3.357304 3.121264 5.372814 5.213587 4.760815 2.434284 3.799750 1.403125 4.520805 2.799333 5.964077 0.000000 6.446601 4.950212 5.106734 5.345178 4.225155 4.369399 2.428694 3.770648 2.797950 4.754004 1.395656 6.129479 2.420814 0.000000 7.116525 4.555677 4.450842 5.876801 5.204737 5.075573 2.807833 4.285469 2.424751 5.157790 2.423071 6.611059 1.396179 1.399342 0.000000 2.114267 4.805990 6.431637 4.421346 4.625162 4.088944 4.858047 3.595009 5.666768 2.492299 5.600969 1.400765 6.944706 6.882699 7.470956 0.000000 4.380294 4.339254 5.214316 2.883835 4.188216 3.240172 4.606279 3.195052 5.202438 2.500688 5.662015 1.405124 6.604591 6.964819 7.369682 2.414978 0.000000 6.120553 1.382221 1.205235 4.241244 5.000809 4.051067 2.541026 2.986836 1.489400 3.247140 3.813758 4.433466 2.468639 4.285752 3.762638 5.596474 4.770333 0.000000 3.038465 5.960554 7.500351 5.188841 5.573215 5.074001 6.172009 4.829008 6.969639 3.778052 6.915776 2.435858 8.281428 8.227750 8.836885 1.391443 2.804195 6.776809 0.000000 4.895835 5.586145 6.480564 3.954380 5.216486 4.415906 5.975766 4.537020 6.596320 3.779808 6.967699 2.428959 7.998381 8.299644 8.753413 2.781764 1.397349 6.107891 2.425095 0.000000 4.361256 6.287912 7.516372 4.992487 5.828698 5.207467 6.644099 5.209288 7.365725 4.277442 7.512587 2.807058 8.743114 8.859067 9.407855 2.408744 2.423541 6.990557 1.400712 1.397918 0.000000 5.923460 1.453618 2.683931 5.360180 6.478882 5.380954 4.417843 4.237867 3.701618 3.660907 5.756374 4.277714 4.635420 6.388551 5.916728 5.195000 4.484461 2.415023 6.117324 5.518630 6.251853 0.000000 3.109638 2.206465 4.086949 4.052471 4.269090 3.484806 2.712615 2.113505 3.077395 1.110528 3.758549 2.180903 4.275861 4.780565 4.994339 2.852625 3.279264 3.036658 4.169136 4.469242 4.825921 3.121321 0.000000 5.103287 5.101663 5.608563 4.062293 2.392668 2.891215 2.164676 2.679879 3.417603 3.689323 1.095720 4.775885 3.894968 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03648 0.96828 1.04369 0.90772 0.88906 0.78215 0.60677 0.57204 0.03137 0.02200 0.02085 1.13237 0.85929 0.95074 0.88085 1.17590 1.10416 1.15658 0.37185 0.29390 0.34551 1.13246 0.85919 0.97602 0.83847 1.10619 1.16981 1.13201 0.36754 0.26572 0.32742 1.13262 0.85888 0.98515 0.90880 1.04399 1.12247 1.17859 0.33102 0.27039 0.32573 1.13261 0.85889 0.98543 0.90474 1.07796 0.95247 1.31500 0.35362 0.16979 0.40436 1.15951 0.83054 0.89886 0.58520 0.98715 0.96632 1.02563 0.27476 0.04930 0.19553 1.17428 0.81380 0.75197 0.43266 0.88790 0.92956 0.81444 -0.11610 -0.10435 0.20720 1.17431 0.81377 0.75771 0.40612 0.91885 0.87351 0.80063 -0.03777 0.17341 -0.06070 1.17428 0.81376 0.75527 0.43120 0.93042 0.88891 0.81363 -0.11003 -0.10476 0.19189 1.17437 0.81383 0.75426 0.56178 0.91033 0.76622 0.94087 0.01588 0.21686 0.22683 1.17436 0.81395 0.75499 0.54554 0.93697 0.92679 0.76147 0.08373 0.13052 0.22132 1.17429 0.81386 0.75344 0.39344 0.90729 0.85039 0.87449 -0.11801 -0.00228 -0.15136 1.17436 0.81398 0.75411 0.54645 0.91742 0.94110 0.76861 0.09925 0.12904 0.23757 1.17439 0.81409 0.75656 0.52374 0.91705 0.94450 0.75815 -0.00535 0.13341 0.21968 1.17439 0.81412 0.75691 0.52407 0.94164 0.91792 0.76065 0.14329 -0.02858 0.22368 1.17447 0.81381 0.73918 0.74729 0.93744 0.80459 0.81306 0.16740 0.18863 0.16726 1.17438 0.81392 0.75660 0.54514 0.94202 0.82112 0.85651 0.11370 0.17999 0.17318 1.17451 0.81372 0.79919 0.30222 0.76860 0.93736 0.78550 0.15688 0.10061 0.10090 1.17437 0.81404 0.75735 0.50638 0.91816 0.83799 0.87208 0.04331 0.12166 0.13147 1.17438 0.81411 0.75556 0.51850 0.92019 0.83586 0.86733 -0.01076 0.19778 0.16884 1.17440 0.81412 0.75794 0.52052 0.94591 0.82112 0.84965 0.14796 0.12298 0.07497 1.17433 0.81431 0.75281 0.66852 0.95098 0.73018 0.97020 0.17883 0.06795 0.19580 0.49689 0.18047 0.51007 0.20787 0.51540 0.22671 0.51681 0.24146 0.51725 0.24115 0.50973 0.20173 0.51440 0.23262 0.51668 0.24145 0.51690 0.24081 0.51105 0.23892 0.51466 0.24070 0.51465 0.25028 -0.1432 1.1696 -3.4696 3.6643 -119.1870 -135.2946 -148.9670 -13.6507 -4.3432 -1.9419 15.2959 -0.8118 -14.4842 -13.6507 -4.3432 -1.9419 62.1450 43.1614 116.6885 37.4381 0.4553 30.2571 25.8706 26.7564 20.1714 -24.7163 -5183.6744 -2091.1992 -1900.7470 -143.9469 -419.2430 -12.0430 -105.0651 -349.6568 -28.6880 -1346.5163 -1366.1034 -651.6151 -13.7061 -173.9501 41.6259 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 0 397.07996999999983 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905935 0.000000 8.579801 2.323051 0.000000 6.031947 3.207691 4.366946 0.000000 5.639953 3.062670 5.119835 2.275835 0.000000 5.284355 2.687496 4.454914 1.292462 1.288832 0.000000 5.012290 2.868669 3.749143 2.749797 3.674919 2.515721 0.000000 4.371055 2.690727 4.393521 2.362428 2.402250 1.484344 1.496783 0.000000 6.403169 2.407029 2.441761 3.205208 4.289679 3.213627 1.430954 2.591853 0.000000 3.328311 3.602441 5.480535 3.571109 2.936782 2.506596 2.499990 1.369292 3.682079 0.000000 4.545562 4.280008 4.888582 3.627032 4.751417 3.564812 1.419013 2.487431 2.447642 3.052395 0.000000 3.140848 4.517172 6.641250 4.396712 3.060343 3.210057 3.945204 2.622348 5.079958 1.478631 4.455704 0.000000 7.202811 3.676440 2.832531 4.287218 5.663130 4.525226 2.462784 3.868577 1.418570 4.865596 2.806033 6.319713 0.000000 5.624936 5.100599 5.093759 4.620511 6.022173 4.786340 2.469193 3.805388 2.837089 4.411792 1.410717 5.830795 2.435131 0.000000 6.884297 4.861210 4.240160 4.896360 6.408074 5.179961 2.856070 4.350276 2.463130 5.170031 2.443362 6.644826 1.408027 1.412549 0.000000 2.164378 5.902775 7.950791 5.457366 4.291995 4.396467 4.916343 3.755768 6.186079 2.518363 5.071216 1.427489 7.306532 6.392798 7.405614 0.000000 4.461817 4.465324 6.758011 4.767137 2.837639 3.502326 4.772322 3.347824 5.665695 2.548743 5.564329 1.426822 7.015055 6.931259 7.568320 2.432570 0.000000 7.342509 1.393401 1.255016 3.431540 4.087921 3.339326 2.600699 3.144471 1.497517 4.232263 3.863215 5.418878 2.461690 4.329305 3.782348 6.710787 5.630714 0.000000 3.075460 6.958716 9.118761 6.559755 5.096442 5.470740 6.275455 5.029004 7.503567 3.824241 6.478763 2.483624 8.669767 7.800590 8.809767 1.409368 2.825706 7.900726 0.000000 4.970830 5.776956 8.088970 5.999767 3.947131 4.780286 6.158464 4.726890 7.073492 3.836254 6.869870 2.472394 8.419260 8.245862 8.943018 2.807514 1.408307 6.996237 2.445490 0.000000 4.418855 6.902665 9.177216 6.793644 4.953161 5.629420 6.802811 5.423615 7.886113 4.337732 7.263681 2.863524 9.161475 8.629850 9.498764 2.436983 2.445999 8.021895 1.413803 1.412267 0.000000 8.109727 1.482077 2.737445 4.164707 3.612757 3.683398 4.345693 4.010697 3.773839 4.784777 5.759746 5.409704 4.899448 6.547465 6.187908 6.835241 4.979198 2.441958 7.708215 6.107630 7.391580 0.000000 3.014225 4.137670 5.743250 4.359289 4.010606 3.440920 2.584938 2.059552 3.760739 1.099886 2.760263 2.164490 4.725309 3.979716 4.825771 2.767915 3.346544 4.532239 4.115234 4.515767 4.828267 5.404542 0.000000 3.583315 4.949058 5.862434 3.905522 4.804837 3.725970 2.169952 2.653584 3.438023 2.837996 1.095365 4.046214 3.901062 2.172878 3.434240 4.392505 5.310943 4.760946 5.780971 6.507035 6.708414 6.407612 2.502521 0.000000 8.260653 3.959648 2.438066 4.950600 6.304502 5.249861 3.440039 4.743215 2.156384 5.776540 3.900372 7.197174 1.094679 3.437093 2.185224 8.259894 7.763133 2.591129 9.596705 9.165039 9.999467 4.937897 5.675613 4.995356 0.000000 5.675225 6.172835 6.164160 5.463624 6.881986 5.655662 3.454647 4.660266 3.932204 5.096038 2.172847 6.430614 3.432055 1.095177 2.181945 6.785422 7.640612 5.424239 8.169689 8.892679 9.129462 7.629059 4.553563 2.496494 4.351934 0.000000 7.766930 5.816626 4.874636 5.877983 7.478337 6.244445 3.950846 5.444888 3.452254 6.239267 3.439002 7.711610 2.174415 2.182531 1.094805 8.424824 8.651661 4.635907 9.831210 10.022535 10.556877 7.071801 5.832583 4.342946 2.523547 2.522505 0.000000 5.308291 3.631293 5.951932 4.374533 2.324340 3.114713 4.537314 3.164079 5.193666 2.756922 5.560714 2.167477 6.587314 6.876986 7.322550 3.419380 1.090631 4.906658 3.916324 2.173817 3.435924 3.959934 3.635367 5.514403 7.223277 7.702959 8.403076 0.000000 3.109947 7.981841 10.094982 7.421643 6.094163 6.401954 7.074268 5.914720 8.361287 4.694090 7.103811 3.469974 9.457459 8.368238 9.471315 2.177005 3.919060 8.863432 1.093405 3.438528 2.180294 8.779998 4.840547 6.297758 10.423652 8.613683 10.455150 5.009674 0.000000 6.065496 6.081027 8.392550 6.531410 4.326791 5.334966 6.891210 5.456794 7.667701 4.712918 7.731352 3.457364 9.047562 9.096996 9.692036 3.902178 2.168351 7.391495 3.439355 1.094708 2.178973 6.148358 5.438100 7.453395 9.709732 9.805662 10.774299 2.499257 4.346529 0.000000 5.244817 7.902373 10.195824 7.794203 5.889714 6.649331 7.896935 6.509626 8.969961 5.432388 8.346408 3.958605 10.252198 9.709070 10.591295 3.427441 3.441799 9.061388 2.172694 2.184785 1.095104 8.291130 5.896264 7.762430 11.080728 10.183464 11.646983 4.346456 2.503734 2.522039 0.000000 8.640680 2.126087 2.831066 5.155051 4.585424 4.626048 4.892205 4.701667 4.176960 5.339433 6.261705 5.975791 5.143447 6.936542 6.461031 7.376573 5.527268 2.804036 8.228711 6.603447 7.887886 1.102808 5.802749 6.967617 5.043013 8.016205 7.270501 4.522727 9.294543 6.598443 8.762112 0.000000 8.849247 2.129915 2.620673 4.178158 3.998820 4.015224 4.794496 4.593506 4.069246 5.550224 6.186578 6.222806 5.056496 6.872280 6.391964 7.644322 5.815901 2.669874 8.534251 6.932271 8.220265 1.102190 6.213449 6.890471 4.956304 7.959483 7.208938 4.798159 9.601160 6.941197 9.111182 1.800624 0.000000 7.858105 2.055866 3.794097 4.243041 3.108621 3.554102 4.722831 4.032504 4.454939 4.609625 6.126905 4.939715 5.712165 7.088234 6.914565 6.354341 4.268597 3.309718 7.074856 5.265344 6.606675 1.098836 5.363369 6.615315 5.883630 8.138338 7.865949 3.193590 8.163845 5.194197 7.443983 1.819392 1.816344 0.000000 0.3153477 0.1350069 0.1019699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10726 LenP2D= 34467. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 6.15D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -982.152391470859 -981.545809279084 0.606582191775 -979.998599138340 1.547210140744 -982.373961682685 -2.375362544345 -982.550669801937 -0.176708119252 -982.551870468299 -0.001200666363 -982.601484912818 -0.049614444519 -982.609950767948 -0.008465855130 -982.610846893801 -0.000896125853 -982.610910893709 -0.000063999908 -982.610932543784 -0.000021650075 -982.610936790463 -0.000004246679 -982.610940678044 -0.000003887581 -982.610942615187 -0.000001937144 -982.610942793843 -0.000000178656 -982.610942811095 -0.000000017252 -982.610942813490 -0.000000002395 -982.610942813811 -0.000000000321 -982.610942813850 -0.000000000039 -982.610942813836 0.000000000014 -982.610942814 20 9.714679300776e+02 -5.703039622763e+03 2.041944352520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.63324821e-02 4.60157564e-01 -1.36506238e+00 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 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003238775 -0.009054355 -0.009781631 -0.001004817 -0.011806804 -0.012721404 0.026853666 0.048356736 0.044205150 -0.026178153 0.072676185 0.059141023 0.000215878 -0.095576955 0.022761943 0.019019247 0.018826627 -0.069967652 -0.008423340 -0.003425302 0.002981389 0.017281843 -0.000378572 -0.002648017 0.005862031 0.007294589 0.000007401 -0.011851359 0.008209340 -0.016045057 -0.004858666 -0.010512330 0.003603955 0.012139138 -0.001586089 0.003415561 0.006568113 0.005693245 -0.000018322 0.003596879 -0.010943532 0.001281366 0.011086525 -0.002363663 -0.002361578 -0.001140658 -0.001777171 -0.006248084 0.002003145 0.008065937 0.010509774 -0.019203115 -0.041500556 -0.031690058 -0.013245024 -0.002686708 -0.006097746 -0.003044674 0.007709224 0.008246183 -0.010151171 0.002426747 0.001017251 -0.002715723 0.002970880 -0.006526050 0.000183951 -0.007909465 0.010556850 0.001108409 0.001531735 -0.001212108 0.000772063 0.001842616 0.000063597 0.000713138 -0.002585034 0.000073584 0.003237802 -0.000694848 -0.000721324 -0.000999501 -0.000210157 -0.002968103 -0.000395530 -0.000817801 -0.000913702 -0.000889735 0.001818574 0.001847046 -0.003470396 0.000369304 -0.000225443 0.001649519 0.004690929 0.000370574 -0.004650475 0.005573865 0.002185899 -0.003307784 0.005772806 -0.002122270 0.095576955 0.018798245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.644768211394 -982.644848857685 -0.000080646291 -982.644847836052 0.000001021633 -982.644848528446 -0.000000692394 -982.644849008787 -0.000000480341 -982.644849622991 -0.000000614205 -982.644849630214 -0.000000007223 -982.644849630754 -0.000000000539 -982.644849630827 -0.000000000073 -982.644849630837 -0.000000000010 -982.644849631 10 9.700691768370e+02 -5.644403114003e+03 2.013756516883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817609 -18.798595 -18.797756 -18.766237 -14.208527 -10.038709 -9.985778 -9.974146 -9.955626 -9.954285 -9.952854 -9.952793 -9.946060 -9.934512 -9.932604 -9.931189 -9.929564 -9.929384 -9.928205 -9.927276 -9.926553 -1.107908 -1.017358 -0.951714 -0.937915 -0.819880 -0.808634 -0.776524 -0.725377 -0.717076 -0.711061 -0.693234 -0.665577 -0.654574 -0.641670 -0.597223 -0.576408 -0.569508 -0.554540 -0.526262 -0.511835 -0.494147 -0.489504 -0.469319 -0.458956 -0.449073 -0.442013 -0.435635 -0.430933 -0.426873 -0.417490 -0.411000 -0.406147 -0.400415 -0.389384 -0.382789 -0.380609 -0.373022 -0.354337 -0.341503 -0.339263 -0.334189 -0.328026 -0.319647 -0.317335 -0.289354 -0.277160 -0.268365 -0.266229 -0.261667 -0.255482 -0.249152 -0.247091 -0.237534 -0.236067 -0.228317 -0.225554 -0.136688 -0.102125 -0.083132 -0.074797 -0.060608 -0.060168 -0.023557 -0.008938 0.026154 0.035266 0.036719 0.040568 0.058647 0.073394 0.082806 0.093643 0.102761 0.104242 0.117412 0.118472 0.124572 0.128361 0.136499 0.145281 0.154920 0.157992 0.164046 0.172470 0.175448 0.177978 0.189618 0.192344 0.202331 0.207753 0.210016 0.214476 0.218993 0.230476 0.235586 0.243467 0.247434 0.258131 0.267701 0.270276 0.273095 0.279491 0.287353 0.296142 0.303341 0.307579 0.318466 0.322848 0.328479 0.334222 0.345517 0.348843 0.354982 0.357490 0.360528 0.361795 0.367785 0.375217 0.379422 0.380824 0.392909 0.397725 0.402855 0.411238 0.416531 0.417931 0.423854 0.430728 0.445983 0.448006 0.453100 0.459903 0.464906 0.475380 0.482644 0.496142 0.514585 0.519546 0.528857 0.545640 0.547398 0.567224 0.580849 0.587077 0.595386 0.598262 0.606244 0.613241 0.622371 0.642107 0.658213 0.667754 0.689892 0.695562 0.702524 0.717055 0.744974 0.751927 0.761067 0.773034 0.812454 0.817307 0.830142 0.842547 0.854160 0.866300 0.882487 0.891451 0.906538 0.907682 0.921988 0.940645 0.951519 0.956018 0.978215 1.002496 1.008420 1.017551 1.040427 1.056046 1.059050 1.069510 1.094998 1.118151 1.137689 1.146439 1.147674 1.173363 1.188893 1.201122 1.227790 1.253113 1.281509 1.309637 1.393682 1.406784 1.467763 1.483612 1.635922 1.683480 1.738672 1.782811 13.325269 22.243541 22.374742 22.472177 22.502616 22.509598 22.541884 22.558511 22.560413 22.595680 22.636055 22.653948 22.671985 22.684583 22.717653 22.759483 22.767016 31.342939 41.474327 41.514995 41.549592 41.563515 29.115711 29.116140 29.116608 29.116997 22.046866 15.955106 15.953857 15.956477 15.958464 15.954849 15.953675 15.953441 15.953199 15.954773 15.955865 15.955373 15.954329 15.953926 15.955313 15.954108 15.955456 2.496358 2.489189 2.823033 2.816299 1.553068 1.493653 1.671338 1.582334 1.615998 1.463944 1.789522 1.691167 1.543037 1.146932 1.653012 1.630279 1.489849 1.431491 1.535498 1.930360 1.980851 1.298053 1.594827 1.685476 1.509507 1.511674 1.841080 1.366267 1.565617 1.365336 1.557444 1.789363 1.550619 1.314259 1.489282 1.179260 1.200905 1.020488 1.306439 1.447103 1.396490 1.467837 1.415641 1.777027 1.392569 0.897085 2.168752 2.268627 1.732283 1.647896 1.316793 1.184580 2.379867 1.537602 1.652884 1.587913 2.401290 1.802441 1.310175 1.699436 1.486052 1.425907 1.781471 1.929355 0.472127 0.426736 1.239536 1.028219 2.267103 1.796512 1.305441 1.501243 2.123069 1.297919 1.502607 1.200312 1.344902 1.378469 1.492535 1.443059 1.677983 1.498068 1.772405 1.991937 1.626961 1.437137 1.806581 1.167214 0.971055 1.436471 1.697332 1.709026 1.602120 1.859972 1.529413 1.327787 1.646984 1.500212 1.353557 1.480501 1.690072 1.661413 1.461397 1.601675 1.486977 1.690037 1.658326 1.867979 1.582079 1.852493 1.701285 1.730215 1.797777 1.659352 1.601177 1.677472 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9.700691768370D+02 PT16135.400S 2018-02-20T20:31:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.119582 -0.271165 -0.174841 -0.157649 -0.154871 0.027209 0.208641 0.180167 0.215435 -0.381220 -0.349644 0.504449 -0.381894 -0.236218 -0.228097 -0.553130 -0.376560 0.060527 -0.176812 -0.241785 -0.229584 -0.503888 0.322642 0.282068 0.257888 0.241733 0.241600 0.288544 0.252981 0.241867 0.242293 0.250028 0.244633 0.235072 0.00000 -10.03871 -9.98578 -9.97415 -9.95563 -9.95428 -9.95285 -9.95279 -9.94606 -9.93451 -9.93260 -9.93119 -9.92956 -9.92938 -9.92821 -9.92728 -9.92655 -1.10791 -1.01736 -0.95171 -0.93792 -0.81988 -0.80863 -0.77652 -0.72538 -0.71708 -0.71106 -0.69323 -0.66558 -0.65457 -0.64167 -0.59722 -0.57641 -0.56951 -0.55454 -0.52626 -0.51184 -0.49415 -0.48950 -0.46932 -0.45896 -0.44907 -0.44201 -0.43564 -0.43093 -0.42687 -0.41749 -0.41100 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0.74931 0.50758 0.92307 0.87981 0.80441 -0.14289 -0.01156 0.21321 1.17439 0.81386 0.75389 0.58481 0.91275 0.80138 0.89028 -0.00921 0.29648 0.18600 1.17439 0.81396 0.75502 0.55379 0.93873 0.91154 0.76211 0.14902 0.06188 0.23203 1.17435 0.81391 0.75502 0.41776 0.89404 0.90525 0.80214 -0.10681 -0.32142 0.17183 1.17440 0.81396 0.75562 0.57352 0.93163 0.93528 0.73775 0.14658 0.06048 0.21512 1.17443 0.81410 0.75819 0.53102 0.91123 0.94335 0.74511 -0.02448 0.15282 0.22857 1.17441 0.81413 0.75619 0.54205 0.93540 0.91577 0.75555 0.10501 -0.00527 0.23356 1.17456 0.81380 0.74183 0.75231 0.92461 0.77321 0.81189 0.15799 0.08816 0.29419 1.17443 0.81396 0.76144 0.53901 0.93812 0.91576 0.74135 0.08223 0.14591 0.20864 1.17459 0.81367 0.79976 0.27742 0.79924 0.91414 0.73780 0.07222 0.08281 0.17572 1.17440 0.81407 0.75736 0.52036 0.90802 0.93226 0.77292 0.02820 0.04681 0.21722 1.17440 0.81413 0.75495 0.52789 0.91421 0.93509 0.76147 -0.00406 0.12221 0.23936 1.17443 0.81413 0.75901 0.53332 0.94458 0.90166 0.75135 0.14487 -0.02652 0.22733 1.17437 0.81431 0.75248 0.67609 0.98421 0.66854 0.97406 0.19965 0.05670 0.19715 0.50803 0.21416 0.51377 0.22456 0.50918 0.21319 0.51474 0.24606 0.51453 0.24429 0.51168 0.21153 0.51309 0.23451 0.51447 0.24726 0.51416 0.24487 0.51022 0.24827 0.50841 0.23883 0.51203 0.25006 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 I O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.099341 -0.301083 -0.246387 -0.194415 -0.211490 0.030843 0.281281 0.317342 0.088948 -0.404637 -0.352489 0.493925 -0.344332 -0.234354 -0.226807 -0.532554 -0.320847 0.152621 -0.171613 -0.239659 -0.224166 -0.497562 0.277806 0.261675 0.277633 0.239200 0.241177 0.276790 0.252404 0.238270 0.240971 0.241506 0.252755 0.237907 0.00000 -8.58919889e-01 -3.13027107e-01 -1.43787244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1832 -0.7956 -3.6547 4.3308 -127.2318 -124.6918 -153.3752 -14.1220 -1.8556 0.8939 7.8678 10.4078 -18.2756 -14.1220 -1.8556 0.8939 -26.8497 105.7378 68.2800 25.6570 -15.2827 -4.5180 30.7664 29.6752 19.6303 9.0683 -6206.5360 -2938.5055 -934.6327 -826.6736 -299.1638 -569.3638 -329.1140 -341.0403 -417.4539 -1718.8378 -1387.2880 -706.7700 -92.7574 -111.8206 -135.1856 0 -982.6448496 5.431E-9 1.817E-5 5.8495354,7.7379196,-13.587455,-10.4993406,-1.3796038,0.6645924 C01 [X(C16H12I1N1O4)] -0.8589199 -0.3130271 -1.4378724 @ 0.000005796 -0.000000503 0.000005943 0.000047382 0.000023727 0.000032012 0.000059904 0.000028316 -0.000000260 -0.000004692 0.000020154 0.000004111 0.000024580 -0.000021116 -0.000009777 -0.000024496 -0.000012748 0.000006301 -0.000013294 0.000010299 0.000029954 -0.000027610 -0.000011362 -0.000059987 0.000001079 0.000008443 -0.000000289 -0.000001970 0.000015388 0.000005646 0.000024845 -0.000011447 -0.000007314 0.000004823 -0.000013844 0.000011214 0.000000967 -0.000012810 -0.000001673 -0.000017417 0.000001824 0.000012670 0.000016538 0.000006909 -0.000001700 -0.000022956 -0.000012658 -0.000001266 0.000042033 -0.000003131 -0.000003228 -0.000088060 -0.000008119 -0.000026345 0.000013001 -0.000011911 0.000001487 -0.000029187 -0.000002560 -0.000001351 0.000000244 0.000017605 0.000002001 -0.000014288 -0.000008547 -0.000035260 0.000000277 -0.000005412 0.000009741 -0.000004509 -0.000000630 0.000003699 -0.000001421 0.000007228 0.000001983 -0.000004050 -0.000000726 -0.000001309 0.000000528 0.000002202 0.000003033 -0.000000270 0.000000559 0.000011559 0.000000637 -0.000001690 0.000003760 0.000000810 -0.000000455 -0.000002692 -0.000001841 -0.000002816 -0.000000908 0.000016037 -0.000005080 0.000002930 -0.000007845 0.000002475 0.000006932 0.000004423 0.000002434 -0.000001615 397.07996999999983 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259677 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.07996999999983 0 1 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30900.inp" -scrdir="/scratch/" chk=000259677-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 000259677 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 34 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000056 0.086208 0.029572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.9325039465 245 571 245 77 77 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 34 34 34 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 0 397.07996999999983 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905935 0.000000 8.579801 2.323052 0.000000 6.031947 3.207692 4.366947 0.000000 5.639954 3.062670 5.119835 2.275835 0.000000 5.284355 2.687496 4.454914 1.292463 1.288832 0.000000 5.012291 2.868669 3.749144 2.749798 3.674919 2.515722 0.000000 4.371056 2.690727 4.393521 2.362428 2.402251 1.484343 1.496783 0.000000 6.403169 2.407030 2.441762 3.205209 4.289680 3.213627 1.430954 2.591853 0.000000 3.328312 3.602441 5.480536 3.571108 2.936782 2.506596 2.499991 1.369292 3.682080 0.000000 4.545562 4.280008 4.888583 3.627032 4.751417 3.564812 1.419012 2.487431 2.447642 3.052395 0.000000 3.140848 4.517172 6.641251 4.396712 3.060344 3.210057 3.945204 2.622348 5.079958 1.478630 4.455704 0.000000 7.202811 3.676440 2.832531 4.287218 5.663130 4.525226 2.462783 3.868576 1.418570 4.865596 2.806033 6.319712 0.000000 5.624936 5.100599 5.093760 4.620511 6.022174 4.786340 2.469193 3.805389 2.837089 4.411792 1.410717 5.830794 2.435130 0.000000 6.884298 4.861211 4.240161 4.896361 6.408075 5.179962 2.856071 4.350276 2.463130 5.170031 2.443363 6.644826 1.408027 1.412549 0.000000 2.164378 5.902776 7.950792 5.457366 4.291996 4.396467 4.916343 3.755769 6.186079 2.518364 5.071216 1.427489 7.306533 6.392798 7.405615 0.000000 4.461817 4.465323 6.758011 4.767136 2.837639 3.502325 4.772322 3.347823 5.665695 2.548742 5.564328 1.426822 7.015055 6.931258 7.568320 2.432570 0.000000 7.342510 1.393401 1.255017 3.431540 4.087922 3.339327 2.600699 3.144471 1.497517 4.232264 3.863215 5.418878 2.461690 4.329305 3.782349 6.710788 5.630714 0.000000 3.075460 6.958716 9.118761 6.559755 5.096443 5.470740 6.275455 5.029004 7.503567 3.824241 6.478763 2.483624 8.669766 7.800590 8.809768 1.409368 2.825707 7.900726 0.000000 4.970830 5.776957 8.088970 5.999767 3.947132 4.780286 6.158465 4.726891 7.073492 3.836254 6.869870 2.472395 8.419260 8.245862 8.943018 2.807515 1.408308 6.996237 2.445490 0.000000 4.418855 6.902665 9.177216 6.793645 4.953161 5.629420 6.802811 5.423615 7.886114 4.337732 7.263681 2.863525 9.161475 8.629851 9.498765 2.436983 2.445999 8.021896 1.413804 1.412267 0.000000 8.109727 1.482077 2.737445 4.164707 3.612756 3.683397 4.345693 4.010696 3.773840 4.784776 5.759745 5.409704 4.899448 6.547465 6.187908 6.835241 4.979197 2.441958 7.708215 6.107629 7.391580 0.000000 3.014226 4.137670 5.743250 4.359289 4.010606 3.440920 2.584938 2.059553 3.760739 1.099887 2.760263 2.164489 4.725308 3.979716 4.825771 2.767915 3.346543 4.532240 4.115234 4.515768 4.828268 5.404542 0.000000 3.583316 4.949058 5.862435 3.905522 4.804837 3.725970 2.169951 2.653584 3.438022 2.837996 1.095365 4.046213 3.901061 2.172877 3.434240 4.392506 5.310943 4.760946 5.780971 6.507036 6.708415 6.407612 2.502521 0.000000 8.260653 3.959648 2.438066 4.950600 6.304502 5.249861 3.440039 4.743215 2.156384 5.776540 3.900372 7.197173 1.094679 3.437093 2.185224 8.259895 7.763132 2.591129 9.596705 9.165039 9.999467 4.937897 5.675612 4.995355 0.000000 5.675226 6.172836 6.164161 5.463625 6.881987 5.655662 3.454648 4.660266 3.932204 5.096039 2.172848 6.430614 3.432055 1.095177 2.181945 6.785423 7.640612 5.424239 8.169689 8.892680 9.129463 7.629059 4.553563 2.496495 4.351934 0.000000 7.766930 5.816626 4.874637 5.877984 7.478337 6.244445 3.950846 5.444888 3.452254 6.239267 3.439002 7.711609 2.174415 2.182531 1.094805 8.424824 8.651661 4.635908 9.831210 10.022535 10.556878 7.071802 5.832583 4.342946 2.523548 2.522505 0.000000 5.308291 3.631293 5.951933 4.374533 2.324340 3.114713 4.537315 3.164079 5.193666 2.756922 5.560714 2.167478 6.587315 6.876987 7.322551 3.419381 1.090631 4.906658 3.916324 2.173816 3.435924 3.959934 3.635367 5.514403 7.223277 7.702960 8.403077 0.000000 3.109947 7.981841 10.094983 7.421643 6.094163 6.401954 7.074268 5.914721 8.361287 4.694090 7.103811 3.469974 9.457459 8.368238 9.471316 2.177004 3.919060 8.863432 1.093405 3.438528 2.180293 8.779997 4.840548 6.297758 10.423652 8.613684 10.455150 5.009674 0.000000 6.065496 6.081027 8.392551 6.531410 4.326792 5.334966 6.891210 5.456794 7.667701 4.712918 7.731352 3.457365 9.047562 9.096996 9.692036 3.902179 2.168351 7.391495 3.439355 1.094708 2.178973 6.148357 5.438100 7.453395 9.709732 9.805663 10.774299 2.499257 4.346529 0.000000 5.244817 7.902373 10.195825 7.794203 5.889714 6.649331 7.896936 6.509627 8.969961 5.432388 8.346408 3.958605 10.252198 9.709070 10.591296 3.427441 3.441800 9.061388 2.172694 2.184785 1.095104 8.291130 5.896265 7.762430 11.080728 10.183464 11.646983 4.346457 2.503733 2.522040 0.000000 8.640681 2.126087 2.831066 5.155051 4.585425 4.626048 4.892206 4.701666 4.176960 5.339433 6.261705 5.975791 5.143447 6.936543 6.461032 7.376573 5.527268 2.804036 8.228711 6.603448 7.887886 1.102809 5.802749 6.967617 5.043013 8.016206 7.270501 4.522728 9.294543 6.598443 8.762112 0.000000 8.849247 2.129914 2.620673 4.178158 3.998820 4.015224 4.794496 4.593506 4.069246 5.550224 6.186578 6.222806 5.056496 6.872280 6.391964 7.644323 5.815900 2.669874 8.534251 6.932271 8.220265 1.102190 6.213449 6.890471 4.956303 7.959483 7.208939 4.798159 9.601160 6.941197 9.111182 1.800624 0.000000 7.858105 2.055866 3.794097 4.243041 3.108622 3.554102 4.722831 4.032504 4.454940 4.609625 6.126905 4.939715 5.712164 7.088234 6.914565 6.354342 4.268597 3.309718 7.074856 5.265344 6.606675 1.098836 5.363369 6.615315 5.883629 8.138339 7.865949 3.193591 8.163845 5.194197 7.443984 1.819392 1.816344 0.000000 C16H12INO4 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 0 397.07996999999983 AuxInfo=1/0/N:22,20,14,15,21,17,11,13,19,10,12,7,9,16,8,18,1,6,3,4,5,2/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:34IOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s7;s10;s9;s11;s13s14;s1s12;s12;s2s3s9;s16;s17;s19s20;s2;s10;s11;s13;s14;s15;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3153477 0.1350069 0.1019699 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= 12090 NPrTT= 62259 LenC2= 10726 LenP2D= 34467. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 6.15D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -982.176730090507 -981.421725767083 0.755004323424 -980.372772382229 1.048953384854 -982.367569462816 -1.994797080587 -982.607222868513 -0.239653405697 -982.615592444368 -0.008369575855 -982.630883544810 -0.015291100442 -982.643239318517 -0.012355773707 -982.644777542808 -0.001538224291 -982.644919312465 -0.000141769657 -982.644993291728 -0.000073979263 -982.645013602289 -0.000020310561 -982.645020516328 -0.000006914038 -982.645022039158 -0.000001522830 -982.645022275266 -0.000000236108 -982.645022291096 -0.000000015830 -982.645022292854 -0.000000001759 -982.645022293163 -0.000000000309 -982.645022293165 -0.000000000001 -982.645022293181 -0.000000000016 -982.645022293 20 9.700686579660e+02 -5.644401733890e+03 2.013755549684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527927. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.31D+02 1.47D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.82D+02 7.46D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.50D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.26D-03 2.45D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.51D-07 3.31D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.27D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.43D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.524 -24.484 286.528 7.411 -9.770 107.880 592.082 -49.138 596.918 42.941 -37.919 203.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3451.900S 2018-02-20T20:45:55.000+01:00 -18.81763 -18.79861 -18.79776 -18.76625 -14.20854 -10.03872 -9.98580 -9.97415 -9.95562 -9.95429 -9.95286 -9.95281 -9.94606 -9.93452 -9.93261 -9.93120 -9.92957 -9.92939 -9.92821 -9.92728 -9.92656 -1.10791 -1.01737 -0.95172 -0.93792 -0.81989 -0.80864 -0.77653 -0.72538 -0.71708 -0.71106 -0.69324 -0.66558 -0.65458 -0.64167 -0.59723 -0.57641 -0.56951 -0.55454 -0.52627 -0.51184 -0.49415 -0.48952 -0.46933 -0.45896 -0.44908 -0.44202 -0.43564 -0.43094 -0.42688 -0.41749 -0.41101 -0.40615 -0.40042 -0.38939 -0.38279 -0.38061 -0.37302 -0.35434 -0.34151 -0.33927 -0.33419 -0.32803 -0.31965 -0.31734 -0.28936 -0.27715 -0.26837 -0.26624 -0.26167 -0.25550 -0.24916 -0.24711 -0.23755 -0.23607 -0.22832 -0.22556 -0.13669 -0.10213 -0.08314 -0.07480 -0.06061 -0.06017 -0.02356 -0.00894 0.02618 0.03533 0.03674 0.04061 0.05864 0.07340 0.08277 0.09362 0.10275 0.10423 0.11741 0.11847 0.12455 0.12836 0.13649 0.14528 0.15490 0.15798 0.16403 0.17246 0.17543 0.17795 0.18961 0.19231 0.20230 0.20773 0.21001 0.21443 0.21898 0.23044 0.23558 0.24345 0.24739 0.25809 0.26769 0.27022 0.27305 0.27947 0.28728 0.29613 0.30333 0.30755 0.31845 0.32281 0.32847 0.33421 0.34550 0.34883 0.35497 0.35748 0.36051 0.36178 0.36777 0.37520 0.37941 0.38076 0.39292 0.39773 0.40285 0.41121 0.41651 0.41795 0.42384 0.43070 0.44597 0.44799 0.45308 0.45982 0.46487 0.47539 0.48262 0.49614 0.51459 0.51955 0.52885 0.54564 0.54738 0.56719 0.58082 0.58710 0.59539 0.59825 0.60623 0.61320 0.62239 0.64213 0.65823 0.66777 0.68991 0.69557 0.70251 0.71705 0.74497 0.75196 0.76107 0.77306 0.81244 0.81728 0.83014 0.84256 0.85420 0.86626 0.88249 0.89145 0.90655 0.90767 0.92199 0.94061 0.95149 0.95603 0.97822 1.00254 1.00844 1.01753 1.04045 1.05606 1.05901 1.06951 1.09500 1.11817 1.13768 1.14645 1.14765 1.17340 1.18888 1.20114 1.22777 1.25309 1.28152 1.30967 1.39366 1.40675 1.46774 1.48362 1.63588 1.68343 1.73865 1.78274 13.32532 22.24353 22.37473 22.47217 22.50262 22.50959 22.54188 22.55850 22.56041 22.59567 22.63605 22.65394 22.67198 22.68458 22.71764 22.75947 22.76701 31.34293 41.47432 41.51498 41.54958 41.56350 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 I O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.099245 -0.301012 -0.246323 -0.194426 -0.211382 0.030957 0.280979 0.316914 0.089052 -0.404342 -0.352472 0.494078 -0.344293 -0.234360 -0.226799 -0.532450 -0.321043 0.152518 -0.171595 -0.239717 -0.224145 -0.497594 0.277796 0.261676 0.277639 0.239221 0.241182 0.276835 0.252396 0.238298 0.240959 0.241526 0.252764 0.237920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I O O O O N C C C C C C C C C C C C C C C C 0.099245 -0.301012 -0.246323 -0.194426 -0.211382 0.030957 0.280979 0.316914 0.089052 -0.126546 -0.090797 0.494078 -0.066653 0.004861 0.014383 -0.532450 -0.044208 0.152518 0.080800 -0.001418 0.016813 0.234615 0.00000 -1.13170817e+00 -1.63360075e-01 -1.26272670e+00 2.99524199e+02 -2.44844051e+01 2.86527707e+02 7.41118722e+00 -9.77005681e+00 1.07879777e+02 -3.7874 -0.0009 -0.0008 -0.0005 2.1572 7.5249 18.0766 24.4567 35.1383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5048 24.4410 35.1189 48.7566 55.2219 69.4459 76.8386 90.3247 100.6398 123.1836 158.0289 165.5425 176.4944 187.6600 219.4125 256.5289 269.7799 292.2643 311.2722 328.8897 393.3946 395.9317 424.1702 442.9167 451.2870 496.0081 510.6977 534.8312 578.3705 616.3370 641.2064 643.7290 680.0401 682.3609 711.9266 733.0386 750.1508 762.1214 775.6127 788.9764 791.0022 838.7654 859.1325 884.4690 907.4062 916.8811 946.3691 957.6437 982.6622 987.6510 992.5374 1008.0263 1040.0938 1044.6422 1076.4733 1106.4424 1114.2696 1115.6141 1152.7732 1175.7475 1179.0107 1199.0192 1202.3404 1240.9147 1253.4536 1276.3694 1285.3252 1320.6663 1363.5884 1370.7393 1374.4724 1416.5410 1421.0130 1433.0091 1442.5567 1451.6424 1462.2467 1477.0607 1557.5430 1572.3377 1588.6736 1602.6025 1622.5589 1638.1094 3008.1417 3091.2856 3113.8264 3135.0947 3140.9256 3146.5884 3152.0118 3158.5747 3158.6581 3172.6655 3175.2932 3200.6382 7.7144 6.4108 5.1137 6.1696 6.8136 3.4410 1.8272 3.7609 4.5722 4.7699 5.5549 6.0311 5.9609 5.3321 5.6435 8.0084 6.5767 5.4646 5.3839 7.6002 7.3171 3.8369 5.2610 3.3292 5.0631 4.7349 3.7294 6.1913 6.7847 5.7412 6.0639 6.6579 5.3761 5.3721 4.3688 4.8010 1.5003 3.6856 4.4110 2.1768 2.8314 4.6508 1.3450 1.5075 1.5032 7.0645 1.7078 3.3053 1.4195 1.3493 6.7104 1.3487 3.2405 2.1968 2.8195 2.1222 1.6423 1.3760 1.4872 1.0683 1.0654 2.6438 5.8646 2.4907 3.2311 1.7600 1.6122 1.5949 3.8207 8.3324 10.4790 2.1947 1.2246 2.1873 2.3825 1.0526 1.0529 2.6181 5.5975 6.7936 6.6657 6.6026 9.1687 8.4801 1.0291 1.0859 1.1049 1.0864 1.0866 1.0903 1.1052 1.0926 1.0944 1.1006 1.0977 1.0949 0.0014 0.0023 0.0037 0.0086 0.0122 0.0098 0.0064 0.0181 0.0273 0.0426 0.0817 0.0974 0.1094 0.1106 0.1601 0.3105 0.2820 0.2750 0.3073 0.4844 0.6672 0.3544 0.5577 0.3848 0.6075 0.6863 0.5731 1.0434 1.3372 1.2850 1.4689 1.6255 1.4648 1.4737 1.3046 1.5200 0.4974 1.2613 1.5634 0.7984 1.0438 1.9278 0.5849 0.6948 0.7292 3.4991 0.9012 1.7859 0.8076 0.7755 3.8949 0.8075 2.0654 1.4124 1.9250 1.5307 1.2014 1.0090 1.1644 0.8701 0.8726 2.2394 4.9951 2.2597 2.9910 1.6894 1.5692 1.6390 4.1856 9.2242 11.6638 2.5947 1.4570 2.6464 2.9211 1.3069 1.3265 3.3654 8.0006 9.8956 9.9121 9.9912 14.2219 13.4071 5.4866 6.1137 6.3117 6.2915 6.3156 6.3601 6.4693 6.4224 6.4335 6.5273 6.5206 6.6086 0.8139 0.4256 1.1932 1.0377 1.1644 1.1949 0.1522 1.6550 3.8264 0.2283 0.7370 0.6475 0.3922 2.5419 1.9119 2.3889 6.6882 0.5247 8.2342 4.6281 0.7615 3.7022 7.7611 12.7977 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