Gaussian 09 GINC-KIMIK2106 CBGUSER 000146988 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.5947999999999 0 1 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15711.inp" -scrdir="/scratch/" chk=000146988.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146988 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 6 12 13 8 9 21 5 6 16 17 7 9 18 19 8 10 11 20 14 22 15 23 24 25 26 27 28 29 15 30 1.7236 1.4589 1.4637 1.4637 1.3767 1.369 1.0106 1.4769 1.5397 1.0956 1.0983 1.4231 1.3759 1.099 1.0983 1.3965 1.4091 1.3994 1.0812 1.3996 1.0864 1.3977 1.0857 1.094 1.0961 1.0969 1.0958 1.0961 1.0957 1.3935 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 8 8 9 5 5 5 6 6 16 4 4 7 2 2 2 4 4 18 5 5 8 3 3 7 3 3 5 7 7 14 8 8 15 2 2 2 24 24 25 2 2 2 27 27 28 10 10 15 1 1 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 9 21 21 6 16 17 16 17 17 7 9 9 4 18 19 18 19 19 8 10 10 7 11 11 5 20 20 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 11 14 14 110.5797 110.5904 110.3207 110.1832 124.8629 124.9539 112.9569 107.5616 109.4301 111.2552 109.297 106.0952 126.5217 125.7643 107.714 111.9049 111.1244 109.2952 109.8178 108.0487 106.4519 107.0656 134.1634 118.771 107.1097 130.23 122.6603 107.9274 120.4704 131.6021 119.1938 120.9778 119.8283 117.5531 120.7557 121.6912 111.8751 112.458 110.3232 109.187 104.9834 107.6652 110.6107 112.164 110.6039 108.3807 106.5067 108.3733 120.7851 118.6677 120.5472 119.3804 119.5829 121.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 9 9 21 21 8 8 21 21 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 7 7 5 5 10 10 5 5 8 8 3 3 7 7 7 7 22 22 8 8 23 23 10 10 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 4 18 19 4 18 19 24 25 26 24 25 26 27 28 29 27 28 29 7 11 7 11 5 20 5 20 7 9 7 9 7 9 2 18 19 2 18 19 2 18 19 8 10 8 10 3 20 3 20 3 11 3 11 14 22 14 22 15 23 15 23 15 30 15 30 1 14 1 14 1 11 1 11 -61.9189 61.2485 178.4388 175.5797 -61.2528 55.9375 71.0117 -52.2988 -172.514 -166.3295 70.36 -49.8553 -177.0104 61.8599 -59.2554 60.3371 -60.7926 178.0921 0.0083 179.99 -179.9912 -0.0095 -0.0088 -179.9707 179.9907 0.0288 -89.9993 89.9987 33.1628 -146.8392 147.9964 -32.0055 -178.7627 57.3339 -58.391 60.1482 -63.7552 -179.4801 -56.6837 179.4129 63.688 179.9978 0.0041 -0.0006 -179.9942 -179.9927 -0.0366 0.0056 179.9617 -0.0046 -179.988 179.9901 0.0068 179.9964 0.0888 0.0034 -179.9043 -179.9928 0.0225 -0.0136 -179.9983 -0.0063 -179.9882 179.9024 -0.0795 -179.9756 0.0105 0.009 179.995 179.9852 -0.0008 -0.0332 179.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6913 LenP2D= 22867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00226 0.00368 0.00460 0.00708 0.01640 0.01746 0.01979 0.02029 0.02070 0.02097 0.02107 0.02133 0.02137 0.02149 0.02204 0.02276 0.02649 0.03815 0.04334 0.04683 0.05489 0.05560 0.07063 0.07124 0.07415 0.07564 0.09434 0.09532 0.12824 0.12927 0.14572 0.15675 0.15812 0.15987 0.15996 0.16002 0.16010 0.16016 0.16024 0.16071 0.16404 0.16889 0.17756 0.18576 0.22405 0.22563 0.23447 0.24070 0.24623 0.24959 0.25275 0.26059 0.27482 0.28595 0.33656 0.33883 0.33893 0.33932 0.34031 0.34095 0.34156 0.34282 0.34304 0.34781 0.35130 0.35215 0.35447 0.35562 0.35926 0.36486 0.36588 0.38767 0.39285 0.40163 0.41512 0.44103 0.45314 0.45889 0.45973 0.46298 0.47785 0.50317 0.50623 RFO step: Lambda=-3.07197346D-08. 1 2 3 0.00838910 0.00003795 0.00000000 0.00002320 0.00000005 0.00000005 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 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 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 3.45979 2.80089 2.79164 2.79328 2.63896 2.65767 1.92231 2.85202 2.93366 2.09309 2.08905 2.75051 2.63487 2.11997 2.09024 2.72465 2.68422 2.67074 2.05728 2.66146 2.06971 2.65153 2.06658 2.08438 2.11903 2.08741 2.08815 2.11714 2.08742 2.68413 2.06646 1.97810 1.95031 1.94553 1.90327 2.19141 2.18845 1.96473 1.90927 1.92950 1.91510 1.87760 1.86482 2.21680 2.21071 1.85559 1.96999 1.95032 1.88107 1.90935 1.88621 1.86245 1.87728 2.33439 2.07148 1.87001 2.27107 2.14210 1.91863 2.11067 2.25387 2.08691 2.10847 2.08780 2.02509 2.14230 2.11579 1.92930 1.97265 1.90945 1.88698 1.87793 1.88466 1.91403 1.97989 1.91479 1.88308 1.88504 1.88440 2.08589 2.11041 2.08688 2.06502 2.06328 2.15489 -1.18024 0.98052 3.02142 2.88709 -1.23533 0.80556 1.05615 -1.06153 3.12108 -3.00867 1.15684 -0.94374 -3.05420 1.12237 -0.98650 0.99561 -1.11101 3.06330 0.00055 -3.13797 3.13094 -0.00758 -0.00108 3.13542 -3.13150 0.00501 -1.26282 1.86248 0.87111 -2.28676 2.92003 -0.23785 -3.02933 1.07067 -0.95078 1.12321 -1.05998 -3.08142 -0.89936 -3.08255 1.17919 3.12720 -0.02396 -0.00078 3.13125 -3.12690 0.02031 0.00114 -3.13483 0.00015 3.13894 -3.13358 0.00522 -3.13389 0.00479 -0.00269 3.13599 3.13516 -0.00568 -0.00294 3.13940 -0.00178 3.14086 -3.14049 0.00214 3.14012 -0.00183 -0.00221 3.13903 -3.13772 0.00423 0.00285 -3.13839 0.00000 0.00001 0.00001 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0.00656 0.00642 0.00174 0.00158 0.00171 0.00061 0.00044 0.00058 0.00004 0.00001 0.00020 0.00068 0.00066 0.00084 -0.00006 -0.00016 0.00017 0.00007 0.00004 0.00008 -0.00019 -0.00015 0.00432 0.00474 0.00434 0.00476 0.00438 0.00480 0.00437 0.00452 0.00440 0.00438 0.00454 0.00441 0.00410 0.00425 0.00413 0.00030 0.00042 -0.00004 0.00007 -0.00034 -0.00039 0.00001 -0.00004 0.00006 0.00015 -0.00003 0.00006 -0.00017 -0.00011 -0.00005 0.00001 0.00010 0.00002 -0.00001 -0.00008 0.00000 0.00005 -0.00006 -0.00001 -0.00009 -0.00005 -0.00002 0.00003 0.00010 0.00005 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00005 0.00008 0.00008 0.00012 0.00011 0.00011 0.00007 0.00006 0.00006 0.00008 0.00006 0.00006 0.00013 0.00010 0.00011 -0.00007 -0.00005 -0.00024 -0.00022 0.00004 0.00005 0.00020 0.00022 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 -0.00005 -0.00007 -0.00002 -0.00006 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00008 0.00007 0.00004 0.00002 -0.00008 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00010 0.00011 0.00000 -0.00001 0.00000 0.00004 -0.00012 0.00002 0.00005 0.00004 -0.00002 0.00009 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00011 -0.00077 -0.00027 -0.00001 0.00001 0.00000 0.00004 -0.00006 -0.00028 0.00003 0.00010 0.00019 0.00019 -0.00020 0.00002 0.00025 -0.00018 -0.00022 -0.00010 0.00016 0.00008 -0.00004 0.00009 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00014 0.00010 0.00002 -0.00003 0.00013 -0.00041 -0.00002 0.00018 0.00006 0.00008 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00580 0.00573 0.00559 0.00672 0.00665 0.00651 0.00185 0.00169 0.00182 0.00067 0.00051 0.00064 0.00011 0.00007 0.00026 0.00081 0.00076 0.00095 -0.00013 -0.00021 -0.00007 -0.00015 0.00007 0.00013 0.00001 0.00007 0.00430 0.00470 0.00432 0.00473 0.00435 0.00475 0.00436 0.00448 0.00435 0.00438 0.00451 0.00437 0.00409 0.00422 0.00408 0.00023 0.00040 -0.00010 0.00006 -0.00032 -0.00039 0.00002 -0.00005 0.00015 0.00021 0.00001 0.00007 -0.00026 -0.00018 -0.00007 0.00000 0.00007 0.00001 -0.00001 -0.00007 0.00001 0.00006 -0.00006 -0.00001 -0.00008 -0.00005 -0.00002 0.00001 0.00008 0.00005 0.00003 0.00000 3.45979 2.80096 2.79173 2.79339 2.63896 2.65766 1.92231 2.85206 2.93354 2.09311 2.08910 2.75054 2.63485 2.12006 2.09024 2.72467 2.68424 2.67074 2.05727 2.66146 2.06970 2.65152 2.06658 2.08433 2.11906 2.08740 2.08812 2.11709 2.08742 2.68412 2.06645 1.97821 1.94954 1.94526 1.90326 2.19142 2.18845 1.96476 1.90921 1.92922 1.91513 1.87769 1.86501 2.21699 2.21050 1.85561 1.97024 1.95014 1.88086 1.90925 1.88637 1.86253 1.87724 2.33449 2.07143 1.87003 2.27102 2.14213 1.91864 2.11071 2.25383 2.08693 2.10849 2.08776 2.02509 2.14229 2.11580 1.92934 1.97265 1.90931 1.88708 1.87795 1.88463 1.91416 1.97948 1.91478 1.88326 1.88511 1.88448 2.08590 2.11040 2.08688 2.06504 2.06328 2.15487 -1.17444 0.98625 3.02701 2.89381 -1.22869 0.81207 1.05801 -1.05984 3.12290 -3.00800 1.15734 -0.94310 -3.05408 1.12244 -0.98624 0.99642 -1.11025 3.06426 0.00042 -3.13818 3.13087 -0.00772 -0.00101 3.13555 -3.13149 0.00508 -1.25853 1.86719 0.87543 -2.28204 2.92437 -0.23310 -3.02498 1.07515 -0.94643 1.12759 -1.05547 -3.07705 -0.89527 -3.07833 1.18327 3.12743 -0.02355 -0.00089 3.13131 -3.12722 0.01993 0.00116 -3.13487 0.00029 3.13916 -3.13357 0.00530 -3.13415 0.00461 -0.00277 3.13599 3.13523 -0.00567 -0.00295 3.13933 -0.00176 3.14092 -3.14055 0.00212 3.14004 -0.00188 -0.00223 3.13903 -3.13764 0.00428 0.00288 -3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.034526 0.008388 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.480828e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 6 12 13 8 9 21 5 6 16 17 7 9 18 19 8 10 11 20 14 22 15 23 24 25 26 27 28 29 15 30 1.8308 1.4822 1.4773 1.4781 1.3965 1.4064 1.0172 1.5092 1.5524 1.1076 1.1055 1.4555 1.3943 1.1218 1.1061 1.4418 1.4204 1.4133 1.0887 1.4084 1.0952 1.4031 1.0936 1.103 1.1213 1.1046 1.105 1.1203 1.1046 1.4204 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 8 8 9 5 5 5 6 6 16 4 4 7 2 2 2 4 4 18 5 5 8 3 3 7 3 3 5 7 7 14 8 8 15 2 2 2 24 24 25 2 2 2 27 27 28 10 10 15 1 1 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 9 21 21 6 16 17 16 17 17 7 9 9 4 18 19 18 19 19 8 10 10 7 11 11 5 20 20 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 11 14 14 113.3369 111.7444 111.4705 109.0492 125.5587 125.3888 112.5706 109.3932 110.5523 109.727 107.5785 106.8466 127.0131 126.6641 106.3177 112.872 111.7452 107.7776 109.3974 108.0716 106.7105 107.5601 133.7508 118.687 107.1437 130.1227 122.7334 109.9293 120.9326 129.1373 119.571 120.8066 119.6221 116.0291 122.745 121.2258 110.5405 113.0247 109.4032 108.1159 107.5976 107.9828 109.6658 113.4394 109.7097 107.8926 108.005 107.9683 119.5127 120.9176 119.5697 118.317 118.2171 123.4659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 9 9 21 21 8 8 21 21 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 7 7 5 5 10 10 5 5 8 8 3 3 7 7 7 7 22 22 8 8 23 23 10 10 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 4 18 19 4 18 19 24 25 26 24 25 26 27 28 29 27 28 29 7 11 7 11 5 20 5 20 7 9 7 9 7 9 2 18 19 2 18 19 2 18 19 8 10 8 10 3 20 3 20 3 11 3 11 14 22 14 22 15 23 15 23 15 30 15 30 1 14 1 14 1 11 1 -67.6227 56.1798 173.1146 165.4182 -70.7794 46.1554 60.513 -60.8212 178.8248 -172.384 66.2818 -54.0723 -174.9925 64.3069 -56.5223 57.0442 -63.6564 175.5144 0.0317 -179.7923 179.3898 -0.4342 -0.0621 179.6464 -179.4216 0.287 -72.3544 106.7125 49.9111 -131.022 167.3052 -13.6279 -173.568 61.3447 -54.4756 64.355 -60.7323 -176.5526 -51.5297 -176.6169 67.5628 179.1752 -1.3726 -0.0449 179.4073 -179.1584 1.164 0.0653 -179.6124 0.0083 179.8483 -179.5406 0.2993 -179.5589 0.2743 -0.1543 179.679 179.6317 -0.3254 -0.1683 179.8746 -0.1017 179.9577 -179.937 0.1225 179.9155 -0.1049 -0.1267 179.8529 -179.7781 0.2423 0.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 207.5947999999999 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.964733 0.000000 5.214918 5.850279 0.000000 7.070350 2.484923 3.651438 0.000000 5.914261 3.799716 2.219648 1.476936 0.000000 7.703966 1.458889 4.473020 1.539653 2.515103 0.000000 4.523872 4.745395 2.230907 2.590002 1.423068 3.445236 0.000000 3.984684 5.909330 1.376705 3.703320 2.267582 4.523000 1.396547 0.000000 6.232892 4.685312 1.369008 2.539632 1.375886 3.399981 2.260460 2.251676 0.000000 4.007889 5.076071 3.557574 3.288457 2.608573 3.962487 1.409066 2.414556 3.655241 0.000000 2.699663 7.119299 2.518395 4.988109 3.611926 5.740208 2.453182 1.399423 3.621676 2.830527 0.000000 8.905475 1.463745 6.485035 2.926916 4.287771 2.402534 4.962707 6.287015 5.423134 4.931307 7.375865 0.000000 9.777819 1.463662 6.787613 3.783292 4.915735 2.402621 5.778921 6.864080 5.684118 6.057214 8.015424 2.402682 0.000000 2.698882 6.426019 4.121474 4.666954 3.812607 5.289904 2.422478 2.763935 4.612647 1.399644 2.429812 6.238477 7.319659 0.000000 1.723565 7.316892 3.722944 5.355866 4.194099 6.037647 2.800352 2.391998 4.597226 2.428449 1.397738 7.328730 8.192595 1.393502 0.000000 6.929532 2.766700 4.257028 1.095581 2.087606 2.189486 2.728526 4.016895 3.333253 2.994718 5.150715 2.617726 4.143917 4.374359 5.269100 0.000000 7.905716 2.711543 3.991737 1.098293 2.113480 2.166657 3.409011 4.332775 2.713234 4.243020 5.679481 3.275107 4.050175 5.594725 6.188123 1.753204 0.000000 7.101309 2.119418 4.575435 2.173886 2.755429 1.099037 3.243642 4.352957 3.765274 3.478548 5.397254 2.681761 2.681939 4.696560 5.515851 2.551742 3.076292 0.000000 8.026427 2.096093 4.284930 2.150511 2.735559 1.098323 3.799015 4.605998 3.183473 4.572383 5.866497 3.354234 2.611589 5.824540 6.367969 3.074209 2.497186 1.760091 0.000000 7.246858 4.833325 2.131716 2.982530 2.244396 3.704065 3.326781 3.266360 1.081163 4.705805 4.588150 5.752276 5.765504 5.693599 5.643749 3.904557 2.789618 4.283425 3.254723 0.000000 5.511398 6.719162 1.010616 4.579986 3.192582 5.349521 3.205808 2.123030 2.116798 4.474743 2.868205 7.435273 7.598017 4.863706 4.222422 5.231318 4.805415 5.478549 5.028440 2.498404 0.000000 4.855701 4.539693 4.408428 3.129650 2.961065 3.669477 2.177531 3.408589 4.224142 1.086421 3.916814 4.140277 5.525072 2.156854 3.408491 2.565530 4.117324 3.147762 4.486856 5.195756 5.377434 0.000000 2.872463 8.023916 2.846234 5.868527 4.429182 6.612320 3.432433 2.165890 4.144758 3.916165 1.085706 8.373208 8.885390 3.420944 2.174137 6.119502 6.469857 6.312391 6.613200 4.975680 2.806117 5.002493 0.000000 8.712790 2.128991 6.270782 2.681949 4.057249 2.770913 4.736145 6.068136 5.210269 4.717620 7.163781 1.093984 3.359352 6.039938 7.125287 2.097987 2.876299 3.193889 3.757913 5.556627 7.226960 3.933662 8.163106 0.000000 8.306519 2.137733 6.503889 3.230256 4.364796 2.633775 4.741894 6.097141 5.611854 4.447701 7.039886 1.096137 2.773308 5.645892 6.820638 2.801420 3.870550 2.443658 3.649634 6.108949 7.483754 3.561243 8.073295 1.785086 0.000000 9.938566 2.112089 7.551397 3.956326 5.356800 3.356631 6.057639 7.382809 6.447252 5.981090 8.469024 1.096867 2.580327 7.259115 8.388824 3.641175 4.146558 3.648282 4.186230 6.694373 8.488706 5.134218 9.469495 1.737927 1.770405 0.000000 10.756648 2.114787 7.782894 4.591834 5.845052 3.360974 6.739418 7.870693 6.625630 6.958781 9.034554 2.664872 1.095817 8.236364 9.173552 4.829781 4.713759 3.698472 3.611857 6.644920 8.596451 6.333607 9.923558 3.601227 3.172970 2.368758 0.000000 9.405580 2.134064 6.947327 4.156133 5.129764 2.702067 5.754404 6.849166 5.994962 5.842855 7.871301 2.691715 1.096100 6.994703 7.912013 4.417954 4.664539 2.514892 3.003600 6.230259 7.780335 5.276101 8.762790 3.745091 2.612094 2.921799 1.777569 0.000000 10.045347 2.114635 6.665850 4.069091 5.033052 2.658104 6.002188 6.923817 5.555051 6.482002 8.113475 3.362794 1.095727 7.725980 8.448955 4.669918 4.225443 3.041574 2.389187 5.481133 7.375135 6.108801 8.892397 4.208116 3.768986 3.600957 1.756060 1.777413 0.000000 2.853187 6.920059 5.206812 5.392369 4.731000 5.920828 3.402672 3.851744 5.640494 2.145517 3.416020 6.539020 7.758550 1.087836 2.160125 4.943195 6.351801 5.234662 6.560689 6.717837 5.948897 2.461928 4.323398 6.358436 5.820642 7.486114 8.614550 7.334884 8.270063 0.000000 1.1585731 0.2248295 0.1983043 -9.92641 -9.90943 -9.90820 -9.90454 -9.90134 -9.90092 -9.90069 -9.89669 -9.89155 -9.88733 -9.17956 -7.00483 -6.99139 -6.99096 -0.91756 -0.84355 -0.81969 -0.76179 -0.73313 -0.68276 -0.67559 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74381 1.22406 0.97422 1.01003 1.08545 0.92427 1.78614 1.80093 1.80209 0.22812 0.22712 0.22766 0.71819 0.90426 0.91211 0.59371 0.90090 0.96008 1.15938 0.83089 0.83652 0.72322 0.96385 1.07194 0.98655 0.11495 0.22045 0.13154 1.15907 0.83116 0.82861 0.69712 1.00397 0.99735 1.15140 0.11918 0.15390 0.43678 1.17417 0.81411 0.72040 0.67658 0.88716 0.93393 0.89132 0.11008 0.21898 0.13959 1.17422 0.81391 0.74615 0.34073 0.91490 0.89675 0.83867 -0.21381 -0.12878 0.19782 1.17434 0.81412 0.73682 0.60720 0.81158 0.93432 0.89404 0.04840 0.25204 0.11699 1.17422 0.81376 0.75095 0.44369 0.91140 0.93153 0.82682 -0.11424 -0.05520 0.20088 1.17424 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90.5889 75.6639 -12.0786 5.5573 24.2496 10.9863 27.5016 12.8742 -1.3332 -2.7532 -5815.3296 -930.5902 -319.1901 -311.2928 88.8013 -127.2811 28.8660 23.6005 7.3272 -1072.3679 -996.4176 -243.9564 38.7096 -3.0193 -34.7359 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 0 207.5947999999999 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.014077 0.000000 5.330111 6.009105 0.000000 7.247490 2.528932 3.756944 0.000000 6.063623 3.862855 2.293213 1.509225 0.000000 7.647378 1.482169 4.631985 1.552427 2.546831 0.000000 4.639625 4.757475 2.283860 2.653499 1.455506 3.359133 0.000000 4.082475 5.994521 1.396478 3.806508 2.337447 4.551418 1.441821 0.000000 6.359857 4.840180 1.406380 2.595180 1.394314 3.585787 2.281009 2.282556 0.000000 4.115672 5.013097 3.617549 3.351208 2.644896 3.748432 1.420427 2.462245 3.687202 0.000000 2.785296 7.182364 2.547798 5.102103 3.692621 5.729654 2.505985 1.413294 3.668863 2.888448 0.000000 9.232691 1.477270 6.775697 3.088930 4.496761 2.472627 5.196545 6.571116 5.660684 5.148290 7.668383 0.000000 9.740338 1.478141 6.937961 3.829580 4.971509 2.450511 5.755158 6.915148 5.847687 5.935272 8.028110 2.442485 0.000000 2.797959 6.356787 4.182661 4.740932 3.863726 5.083378 2.444520 2.807865 4.655610 1.408386 2.486818 6.456919 7.174381 0.000000 1.830844 7.286841 3.741834 5.428483 4.235198 5.898417 2.809074 2.388846 4.616436 2.443755 1.403128 7.569220 8.093750 1.420381 0.000000 7.255022 2.825138 4.366218 1.107618 2.148188 2.190351 2.908371 4.193405 3.349366 3.248848 5.365204 2.813568 4.241070 4.628039 5.488930 0.000000 8.165232 2.692248 4.095539 1.105475 2.161311 2.160721 3.530142 4.472683 2.743071 4.392568 5.845032 3.365707 3.990387 5.759714 6.335835 1.777246 0.000000 6.957535 2.165036 4.790580 2.196672 2.814073 1.121839 3.115999 4.387850 4.010533 3.114051 5.368640 2.741808 2.829981 4.350060 5.301151 2.532356 3.091803 0.000000 7.804831 2.102715 4.424922 2.167680 2.733069 1.106106 3.607821 4.540755 3.412061 4.223372 5.734671 3.401547 2.568264 5.461119 6.075551 3.087352 2.518079 1.787619 0.000000 7.388546 5.023414 2.176496 3.005120 2.246218 3.968975 3.350433 3.308274 1.088665 4.738714 4.649751 5.953873 5.992200 5.743126 5.676033 3.839009 2.735231 4.622300 3.660482 0.000000 5.637836 6.901586 1.017243 4.686603 3.268730 5.548761 3.268951 2.153404 2.160950 4.546808 2.909848 7.730409 7.781725 4.941757 4.260599 5.324814 4.897738 5.750362 5.234493 2.557235 0.000000 4.967641 4.428220 4.477151 3.178177 2.989917 3.378505 2.193323 3.465803 4.258688 1.095243 3.983571 4.328770 5.354309 2.169788 3.436232 2.846269 4.263563 2.624823 4.078724 5.225181 5.456205 0.000000 2.918042 8.131080 2.908521 6.010524 4.540704 6.665017 3.507336 2.205749 4.232209 3.981877 1.093589 8.689987 8.946087 3.474967 2.180746 6.336853 6.658264 6.363915 6.564251 5.084629 2.885265 5.076897 0.000000 9.012229 2.131286 6.454280 2.758467 4.172601 2.746742 4.906590 6.272131 5.330227 4.911952 7.389884 1.103004 3.400159 6.242581 7.326734 2.178137 2.967173 3.098142 3.765755 5.622925 7.405547 4.128510 8.404514 0.000000 8.783981 2.176133 7.004742 3.552511 4.765479 2.795114 5.162321 6.581563 6.050145 4.820270 7.525918 1.121341 2.802053 6.007856 7.231593 3.176097 4.104192 2.591974 3.755811 6.510377 7.996408 3.874339 8.586199 1.800886 0.000000 10.325173 2.118185 7.784936 4.058021 5.516368 3.418244 6.287149 7.647836 6.608199 6.247403 8.766251 1.104610 2.642978 7.544210 8.671746 3.795066 4.134020 3.758813 4.210978 6.791317 8.716710 5.403014 9.781190 1.781429 1.800663 0.000000 10.781329 2.122566 7.912385 4.626493 5.893642 3.404101 6.746050 7.935318 6.751113 6.905052 9.075960 2.670562 1.105003 8.164669 9.130024 4.920820 4.628300 3.835591 3.583379 6.803477 8.747677 6.250487 10.002526 3.649471 3.140953 2.390630 0.000000 9.403681 2.181177 7.215522 4.297747 5.291594 2.800000 5.812471 6.996678 6.277650 5.761402 7.966696 2.786784 1.120342 6.877437 7.867932 4.619548 4.700592 2.723406 2.970730 6.581710 8.090007 5.118784 8.910959 3.821311 2.683110 3.071973 1.799137 0.000000 9.840570 2.122829 6.704334 4.032629 4.981778 2.675107 5.842780 6.835868 5.633515 6.216799 7.973734 3.397141 1.104617 7.427012 8.188708 4.687636 4.079120 3.186770 2.312501 5.665144 7.457121 5.808693 8.806956 4.230702 3.817476 3.642962 1.787677 1.799692 0.000000 2.902216 6.848123 5.275681 5.492060 4.802830 5.697375 3.443801 3.900825 5.699660 2.182192 3.460436 6.775033 7.595021 1.093522 2.178587 5.244660 6.551543 4.835135 6.165044 6.782406 6.029318 2.511636 4.354745 6.602231 6.167761 7.821883 8.542905 7.170757 7.950207 0.000000 1.0632954 0.2205562 0.1932025 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6894 LenP2D= 22703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.25D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1034.65857403204 -1034.73186072547 -0.073286693429 -1034.90259902848 -0.170738303007 -1034.91263377435 -0.010034745873 -1034.94505606554 -0.032422291190 -1034.94613750281 -0.001081437268 -1034.94620204750 -0.000064544687 -1034.94622201025 -0.000019962753 -1034.94622425414 -0.000002243888 -1034.94617912528 0.000045128860 -1034.94617933554 -0.000000210264 -1034.94617930008 0.000000035465 -1034.94617950921 -0.000000209132 -1034.94617951372 -0.000000004513 -1034.94617951410 -0.000000000378 -1034.94617951415 -0.000000000046 -1034.94617951418 -0.000000000030 -1034.94617951 17 1.031806821952e+03 -4.496537396652e+03 1.396406678237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57222646e-01 8.12246591e-01 2.38236481e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043050713 -0.016669330 0.007097919 0.007629300 0.001101396 -0.004295885 -0.027763147 0.021564219 0.009566798 0.005530286 -0.000854704 -0.004338596 0.019829666 -0.000739427 -0.004472782 -0.002986988 0.011549833 -0.007222469 0.010852269 -0.020292700 -0.004288715 -0.023924106 0.006575250 0.006439341 0.011468082 0.007271987 -0.001100859 0.001275983 -0.002882104 -0.000672209 -0.006320158 0.005936157 0.002150282 0.011977439 0.000630756 -0.010430814 0.007740014 0.006882714 -0.001176072 0.016660162 -0.017688121 -0.006311366 0.022613363 0.025808985 -0.001281042 0.002594622 -0.006570410 -0.002722370 0.006322942 0.002208662 -0.000826614 -0.008808927 -0.010448501 0.006693211 0.001406168 0.004454937 0.002983276 0.005101106 0.002236066 -0.001275583 -0.003913003 0.004807001 0.001353556 0.004192463 -0.004057780 -0.001481224 -0.006398476 0.002101388 0.001691579 -0.004970409 0.002139503 -0.003808301 -0.008892681 -0.011539988 0.005103083 0.006006444 -0.001228216 0.001750967 0.004892366 -0.002645723 -0.002651703 -0.004082378 -0.010757006 0.010125917 -0.001722060 0.005354316 0.003296563 -0.003259632 -0.004249159 0.000104113 0.043050713 0.010047679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.96197994970 -1034.96228637381 -0.000306424109 -1034.96228529984 0.000001073962 -1034.96228849955 -0.000003199706 -1034.96225120808 0.000037291475 -1034.96225128229 -0.000000074219 -1034.96225130199 -0.000000019698 -1034.96225145025 -0.000000148258 -1034.96225146147 -0.000000011216 -1034.96225146167 -0.000000000208 -1034.96225146176 -0.000000000086 -1034.96225146179 -0.000000000026 -1034.96225146 12 1.030718898777e+03 -4.459445792849e+03 1.378536822366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693528 -14.048798 -13.986965 -9.959405 -9.947500 -9.934978 -9.917582 -9.915837 -9.911464 -9.908730 -9.908527 -9.907872 -9.907814 -9.904903 -9.897967 -9.172567 -6.998255 -6.984578 -6.984382 -0.902760 -0.832415 -0.796682 -0.750675 -0.727474 -0.682414 -0.671339 -0.644016 -0.633563 -0.592783 -0.574338 -0.534219 -0.522070 -0.505698 -0.491152 -0.441157 -0.429706 -0.424152 -0.417242 -0.402944 -0.396203 -0.395952 -0.380661 -0.377226 -0.356088 -0.352783 -0.342145 -0.333723 -0.325061 -0.322579 -0.321401 -0.310826 -0.303104 -0.291051 -0.271620 -0.260948 -0.241686 -0.204798 -0.183336 -0.157937 -0.051724 -0.018733 -0.008607 0.019264 0.045333 0.074024 0.088265 0.102713 0.105121 0.108879 0.115349 0.122155 0.126934 0.131592 0.147687 0.150303 0.152226 0.156632 0.164949 0.179042 0.180616 0.186856 0.189070 0.194453 0.201968 0.213388 0.226933 0.230373 0.237191 0.248429 0.252571 0.266438 0.273607 0.279107 0.282507 0.301489 0.313690 0.320888 0.328778 0.335587 0.339332 0.340996 0.350765 0.354341 0.362581 0.366992 0.378512 0.379994 0.389411 0.400740 0.403836 0.411718 0.415227 0.418424 0.424039 0.434333 0.446970 0.466363 0.480431 0.502428 0.517237 0.531751 0.541555 0.555204 0.570131 0.576077 0.596406 0.605213 0.622887 0.661810 0.672441 0.690911 0.699621 0.704751 0.767524 0.776862 0.801929 0.805815 0.826492 0.837835 0.846699 0.856288 0.903336 0.923637 0.938921 0.949159 0.960971 0.981415 0.998111 1.006248 1.029187 1.055703 1.064873 1.071879 1.088731 1.104642 1.122567 1.134243 1.151410 1.186198 1.191899 1.253077 1.263053 1.276270 1.284047 1.317238 1.383671 1.429007 1.466239 1.508605 5.883957 5.917978 5.919780 8.815035 22.302099 22.495269 22.528869 22.557104 22.579521 22.596510 22.609278 22.643113 22.682881 22.701655 22.739879 22.791955 31.491157 31.530948 217.716880 137.016909 22.045371 22.050158 15.957092 15.954098 15.955596 15.954292 15.958549 15.954728 15.955193 15.952714 15.957638 15.957888 15.954639 15.956599 21.398059 20.479155 20.497521 20.497369 1.820719 1.745662 1.999243 2.082581 1.790035 1.625477 1.652734 1.885437 1.416444 1.467748 1.553284 1.708316 1.511936 1.287207 1.456067 1.449689 1.459939 1.186803 1.108744 1.354522 1.242956 1.250996 1.103333 1.231539 1.447164 1.540077 1.035560 1.480082 1.329460 1.355228 1.166944 1.389582 1.471827 1.239370 1.656617 2.387663 1.444310 1.440322 1.477345 1.652920 1.467331 1.645491 2.648955 1.629232 1.237077 1.102157 1.062058 1.450113 1.314264 1.343359 1.377569 1.295129 1.348901 1.250226 1.086021 1.245554 1.331434 1.156390 1.291399 1.340019 1.179982 1.219050 1.251280 1.183299 1.315670 1.156363 1.592939 1.662159 1.247805 1.345927 1.343251 1.500461 1.414672 1.407132 1.726199 1.346419 1.366061 1.525983 1.265105 1.459947 2.131815 1.416418 1.857586 1.799518 2.198996 2.163483 1.916617 1.900348 1.717117 2.047890 1.919740 1.731694 1.978250 2.041718 1.842471 2.303978 2.342887 2.037763 2.063468 2.281706 2.305810 1.835136 2.085199 1.941508 1.921490 2.026748 2.759977 2.354204 3.273462 2.408095 3.129644 2.441682 3.170095 2.464270 2.510664 2.635355 2.855509 2.542407 2.977050 2.651056 2.380638 2.527855 2.651573 3.091001 2.898872 2.999913 2.935127 2.885446 2.988337 2.756729 2.793048 2.779610 2.806167 2.673878 2.835916 2.792402 3.106024 2.613702 2.759009 2.746235 2.748512 2.685703 2.720390 2.875388 2.711232 2.803426 3.052883 3.255172 3.790478 3.643292 16.519779 16.515843 16.580671 34.859896 57.407813 57.406091 57.386613 57.406078 57.407838 57.397399 57.407793 57.401222 57.390250 57.398649 57.390852 57.382622 80.072567 80.072058 561.918248 1.030718898777D+03 PT3599.300S 2017-07-20T11:16:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.023153 -0.039313 -0.378527 -0.566331 0.419429 -0.389861 0.116193 0.250914 -0.463934 -0.420545 -0.339237 -0.654309 -0.637471 -0.230766 -0.148358 0.222870 0.228803 0.195903 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-1.06763 0.63015 1.55669 0.75559 -0.47043 0.34333 -1.14847 0.10164 -0.80762 0.48027 0.26737 -0.04329 0.04422 1.26349 -2.58569 0.11099 -0.93314 0.92572 -0.70372 0.29385 1.98636 -2.10388 -1.55089 -0.46345 -0.00005 -0.09852 -0.02351 -0.21352 -0.03160 -0.04165 -0.02711 -0.09858 0.13014 -0.00345 -0.02712 -0.02305 0.00092 0.01809 -0.01366 0.09286 -0.04723 -0.00457 -0.04384 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22403 0.97449 1.01051 1.08572 0.93016 1.78561 1.80021 1.80182 0.22873 0.22757 0.22803 0.70417 0.89035 0.90448 0.64646 0.91896 0.97381 1.15941 0.83093 0.83355 0.72933 0.94895 1.11612 0.94147 0.12935 0.28925 0.09771 1.15912 0.83117 0.82553 0.72355 0.98997 0.98421 1.14936 0.14977 0.15191 0.44721 1.17424 0.81414 0.72032 0.68053 0.87408 0.92067 0.88811 0.11932 0.23179 0.13899 1.17430 0.81399 0.74450 0.38460 0.89689 0.88798 0.82593 -0.19352 -0.15168 0.20200 1.17438 0.81416 0.73375 0.62655 0.79596 0.92224 0.89491 0.04485 0.22480 0.12304 1.17430 0.81383 0.74733 0.49785 0.89026 0.91991 0.81764 -0.11751 -0.05934 0.20950 1.17432 0.81395 0.75911 0.30627 0.94222 0.81631 0.83616 -0.09935 0.00638 0.19046 1.17436 0.81414 0.75174 0.53243 0.79770 0.96719 0.83028 0.14054 0.17677 0.25919 1.17437 0.81401 0.74985 0.56012 0.91859 0.92196 0.77382 0.14889 0.09264 0.24631 1.17428 0.81412 0.74219 0.53817 0.91698 0.90924 0.82000 0.12909 0.05876 0.24192 1.17430 0.81434 0.73358 0.69091 0.94181 0.85380 0.87951 0.22544 0.14973 0.15813 1.17431 0.81432 0.73460 0.68139 0.90232 0.93271 0.83568 0.19103 0.21949 0.12959 1.17436 0.81411 0.74925 0.52138 0.88961 0.93551 0.79678 -0.02610 0.16615 0.23181 1.17450 0.81400 0.74938 0.63949 0.76885 0.91903 0.83987 -0.03531 -0.04046 0.23923 0.51372 0.26988 0.51106 0.26311 0.51178 0.29802 0.51604 0.25794 0.51449 0.21359 0.49337 0.19798 0.51510 0.24711 0.51082 0.23280 0.51560 0.25164 0.50797 0.30736 0.51323 0.26502 0.51332 0.26513 0.50885 0.30349 0.51378 0.26010 0.51207 0.23932 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.078932 -0.076070 -0.411792 -0.562183 0.414992 -0.354629 0.106226 0.254167 -0.444332 -0.400561 -0.344743 -0.621555 -0.615437 -0.252868 -0.068599 0.216400 0.225832 0.190207 0.226026 0.271919 0.308649 0.237784 0.256385 0.232758 0.184671 0.221749 0.221550 0.187657 0.226124 0.248605 0.00000 7.63639119e-01 8.90677279e-01 4.53110775e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9410 2.2639 0.1152 2.9843 -105.3737 -82.3508 -99.9760 -13.3915 1.4007 2.8091 -9.4735 13.5494 -4.0759 -13.3915 1.4007 2.8091 112.8835 77.9114 -20.8281 3.7598 31.0195 -0.8331 32.7741 12.2976 -6.8088 -3.7100 -5937.3953 -971.4237 -362.2038 -309.0250 149.0659 -102.1037 57.8189 99.2917 58.1904 -1106.6135 -1023.1490 -267.6259 50.6281 21.8920 -22.3764 0 -1034.9622515 7.317E-9 4.352E-6 -7.0433238,10.0736267,-3.0303029,-9.9562509,1.0413577,2.0885064 C01 [X(C12H15Cl1N2)] 0.7636391 0.8906773 0.0453111 @ -0.000004263 0.000002493 -0.000003106 0.000005961 0.000014095 0.000008351 0.000003173 0.000001058 0.000009573 0.000001408 -0.000001442 0.000000640 0.000003511 0.000003909 -0.000000723 -0.000004760 -0.000005380 0.000005654 -0.000003716 -0.000002313 -0.000003754 0.000000945 0.000001193 -0.000002783 0.000002551 -0.000000596 -0.000004980 0.000001956 0.000002893 -0.000002192 -0.000000347 0.000001840 0.000000058 0.000000389 -0.000003457 -0.000000945 0.000003500 -0.000017220 0.000013755 -0.000002111 0.000000820 -0.000001127 0.000004763 0.000003829 -0.000003948 -0.000005320 -0.000000291 0.000002594 0.000002607 -0.000001702 0.000001243 -0.000002437 -0.000001415 -0.000000584 0.000000635 -0.000000298 -0.000002066 0.000002522 0.000000244 0.000002044 0.000000044 0.000002337 -0.000010907 -0.000001303 0.000001092 -0.000001562 0.000000400 0.000002388 -0.000003592 0.000004726 -0.000001959 -0.000000864 0.000000086 0.000000605 0.000000941 0.000000099 -0.000001851 0.000001662 -0.000003340 -0.000001202 0.000004993 -0.000008673 0.000001343 -0.000009292 -0.000001594 -0.000002877 0.000002810 -0.000001413 0.000001866 -0.000001890 207.5947999999999 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146988 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5947999999999 0 1 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27685.inp" -scrdir="/scratch/" chk=000146988-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 000146988 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000045 0.080647 0.030983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2278135004 188 432 188 59 59 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 30 30 30 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 0 207.5947999999999 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.014077 0.000000 5.330111 6.009105 0.000000 7.247489 2.528932 3.756944 0.000000 6.063623 3.862854 2.293214 1.509224 0.000000 7.647379 1.482169 4.631985 1.552427 2.546830 0.000000 4.639625 4.757475 2.283860 2.653499 1.455506 3.359133 0.000000 4.082475 5.994521 1.396479 3.806508 2.337448 4.551418 1.441822 0.000000 6.359857 4.840180 1.406380 2.595180 1.394315 3.585787 2.281009 2.282556 0.000000 4.115671 5.013097 3.617549 3.351208 2.644897 3.748432 1.420428 2.462245 3.687202 0.000000 2.785297 7.182364 2.547798 5.102102 3.692621 5.729654 2.505985 1.413293 3.668863 2.888447 0.000000 9.232691 1.477269 6.775696 3.088931 4.496761 2.472627 5.196544 6.571116 5.660684 5.148290 7.668382 0.000000 9.740338 1.478141 6.937961 3.829580 4.971508 2.450511 5.755158 6.915148 5.847687 5.935272 8.028109 2.442484 0.000000 2.797959 6.356787 4.182661 4.740932 3.863726 5.083378 2.444520 2.807865 4.655610 1.408385 2.486818 6.456918 7.174381 0.000000 1.830844 7.286841 3.741834 5.428483 4.235199 5.898418 2.809075 2.388846 4.616436 2.443755 1.403128 7.569220 8.093749 1.420381 0.000000 7.255022 2.825139 4.366217 1.107618 2.148188 2.190352 2.908371 4.193405 3.349366 3.248848 5.365203 2.813568 4.241071 4.628039 5.488930 0.000000 8.165233 2.692248 4.095539 1.105475 2.161311 2.160721 3.530142 4.472683 2.743071 4.392569 5.845032 3.365707 3.990387 5.759714 6.335836 1.777246 0.000000 6.957535 2.165036 4.790580 2.196672 2.814072 1.121839 3.115999 4.387850 4.010533 3.114051 5.368640 2.741808 2.829981 4.350060 5.301151 2.532357 3.091804 0.000000 7.804831 2.102716 4.424922 2.167681 2.733069 1.106106 3.607821 4.540755 3.412062 4.223373 5.734671 3.401547 2.568264 5.461119 6.075551 3.087353 2.518080 1.787619 0.000000 7.388546 5.023414 2.176496 3.005119 2.246218 3.968975 3.350433 3.308274 1.088665 4.738714 4.649750 5.953873 5.992199 5.743126 5.676033 3.839009 2.735230 4.622300 3.660482 0.000000 5.637836 6.901587 1.017244 4.686603 3.268731 5.548761 3.268952 2.153405 2.160950 4.546808 2.909848 7.730409 7.781725 4.941757 4.260599 5.324814 4.897738 5.750361 5.234493 2.557235 0.000000 4.967641 4.428220 4.477151 3.178177 2.989917 3.378506 2.193323 3.465804 4.258688 1.095244 3.983571 4.328770 5.354308 2.169788 3.436232 2.846269 4.263563 2.624823 4.078725 5.225181 5.456206 0.000000 2.918043 8.131081 2.908521 6.010524 4.540705 6.665017 3.507337 2.205749 4.232209 3.981878 1.093590 8.689987 8.946087 3.474968 2.180747 6.336853 6.658265 6.363915 6.564252 5.084630 2.885265 5.076898 0.000000 9.012229 2.131286 6.454280 2.758467 4.172601 2.746742 4.906590 6.272131 5.330227 4.911952 7.389883 1.103005 3.400159 6.242581 7.326734 2.178137 2.967173 3.098143 3.765756 5.622924 7.405547 4.128510 8.404514 0.000000 8.783982 2.176132 7.004743 3.552511 4.765478 2.795115 5.162321 6.581563 6.050145 4.820271 7.525918 1.121340 2.802054 6.007856 7.231593 3.176098 4.104192 2.591975 3.755811 6.510377 7.996409 3.874339 8.586200 1.800886 0.000000 10.325173 2.118184 7.784936 4.058021 5.516368 3.418243 6.287148 7.647836 6.608199 6.247402 8.766250 1.104610 2.642978 7.544210 8.671745 3.795066 4.134020 3.758813 4.210978 6.791317 8.716710 5.403013 9.781191 1.781429 1.800662 0.000000 10.781329 2.122566 7.912385 4.626493 5.893642 3.404101 6.746050 7.935318 6.751113 6.905053 9.075959 2.670562 1.105003 8.164669 9.130024 4.920821 4.628301 3.835591 3.583379 6.803477 8.747677 6.250487 10.002526 3.649471 3.140953 2.390630 0.000000 9.403681 2.181177 7.215522 4.297746 5.291594 2.800000 5.812470 6.996677 6.277649 5.761401 7.966695 2.786783 1.120342 6.877436 7.867932 4.619548 4.700592 2.723406 2.970729 6.581709 8.090007 5.118784 8.910959 3.821311 2.683110 3.071973 1.799137 0.000000 9.840570 2.122830 6.704334 4.032629 4.981778 2.675107 5.842780 6.835868 5.633515 6.216799 7.973733 3.397141 1.104617 7.427012 8.188708 4.687637 4.079120 3.186770 2.312500 5.665143 7.457120 5.808693 8.806956 4.230702 3.817476 3.642962 1.787677 1.799692 0.000000 2.902216 6.848123 5.275681 5.492061 4.802830 5.697375 3.443801 3.900825 5.699661 2.182192 3.460437 6.775032 7.595021 1.093522 2.178587 5.244660 6.551543 4.835135 6.165045 6.782407 6.029318 2.511637 4.354746 6.602231 6.167761 7.821883 8.542905 7.170757 7.950207 0.000000 C12H15ClN2 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 0 207.5947999999999 AuxInfo=1/0/N:12,13,14,10,4,6,11,9,5,15,7,8,1,3,2/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClNNCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s7;s3s5;s7;s8;s2;s2;s10;s1s11s14;s4;s4;s6;s6;s9;s3;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0632954 0.2205562 0.1932025 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= 7750 NPrTT= 38585 LenC2= 6894 LenP2D= 22703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.25D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1034.70669753849 -1034.76693880312 -0.060241264635 -1034.91566152170 -0.148722718579 -1034.92089140945 -0.005229887748 -1034.96120178643 -0.040310376979 -1034.96214904965 -0.000947263220 -1034.96221839127 -0.000069341624 -1034.96224296080 -0.000024569526 -1034.96224647278 -0.000003511980 -1034.96225216564 -0.000005692862 -1034.96225221486 -0.000000049221 -1034.96225230986 -0.000000095005 -1034.96225244562 -0.000000135751 -1034.96225245123 -0.000000005610 -1034.96225245168 -0.000000000452 -1034.96225245173 -0.000000000047 -1034.96225245173 -0.000000000003 -1034.96225245 17 1.030718912924e+03 -4.459445910154e+03 1.378536931278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.54D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 7.71D+01 1.66D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 6.41D-01 1.32D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 4.06D-04 2.87D-03. 52 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 7.34D-08 2.60D-05. 7 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 6.17D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.52D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.590 16.834 160.805 -10.274 7.612 90.102 344.162 44.216 339.443 -29.926 26.577 143.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1482.700S 2017-07-20T11:24:52.000+02:00 -100.69352 -14.04880 -13.98698 -9.95940 -9.94750 -9.93497 -9.91758 -9.91584 -9.91146 -9.90872 -9.90853 -9.90787 -9.90782 -9.90490 -9.89797 -9.17256 -6.99825 -6.98457 -6.98438 -0.90276 -0.83242 -0.79668 -0.75067 -0.72747 -0.68241 -0.67134 -0.64402 -0.63356 -0.59278 -0.57434 -0.53422 -0.52207 -0.50570 -0.49115 -0.44116 -0.42970 -0.42415 -0.41724 -0.40294 -0.39620 -0.39595 -0.38066 -0.37723 -0.35609 -0.35278 -0.34215 -0.33372 -0.32506 -0.32258 -0.32140 -0.31083 -0.30310 -0.29105 -0.27162 -0.26095 -0.24169 -0.20480 -0.18333 -0.15794 -0.05172 -0.01873 -0.00860 0.01927 0.04533 0.07402 0.08827 0.10272 0.10512 0.10888 0.11535 0.12216 0.12694 0.13160 0.14768 0.15030 0.15223 0.15663 0.16495 0.17904 0.18062 0.18686 0.18907 0.19446 0.20197 0.21339 0.22693 0.23037 0.23719 0.24843 0.25258 0.26645 0.27364 0.27911 0.28251 0.30149 0.31370 0.32090 0.32878 0.33559 0.33934 0.34101 0.35077 0.35436 0.36259 0.36701 0.37854 0.38001 0.38943 0.40072 0.40387 0.41171 0.41522 0.41844 0.42406 0.43434 0.44698 0.46637 0.48042 0.50243 0.51724 0.53177 0.54156 0.55521 0.57012 0.57608 0.59641 0.60522 0.62289 0.66180 0.67244 0.69091 0.69962 0.70476 0.76752 0.77686 0.80193 0.80582 0.82646 0.83781 0.84668 0.85626 0.90333 0.92364 0.93894 0.94915 0.96097 0.98142 0.99811 1.00624 1.02919 1.05569 1.06488 1.07188 1.08869 1.10463 1.12254 1.13424 1.15140 1.18620 1.19188 1.25307 1.26305 1.27628 1.28406 1.31723 1.38367 1.42900 1.46627 1.50858 5.88393 5.91795 5.91978 8.81503 22.30210 22.49527 22.52886 22.55710 22.57952 22.59650 22.60927 22.64311 22.68288 22.70166 22.73988 22.79196 31.49116 31.53094 217.71688 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.078915 -0.076084 -0.411811 -0.562120 0.414984 -0.354699 0.106055 0.254182 -0.444318 -0.400386 -0.344662 -0.621514 -0.615486 -0.252871 -0.068608 0.216379 0.225822 0.190242 0.226031 0.271897 0.308647 0.237747 0.256359 0.232738 0.184660 0.221743 0.221573 0.187688 0.226124 0.248603 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 Cl N N C C C C C C C C C C C C -0.078915 -0.076084 -0.103164 -0.119920 0.414984 0.061574 0.106055 0.254182 -0.172422 -0.162639 -0.088303 0.017628 0.019900 -0.004269 -0.068608 0.00000 7.85421927e-01 8.56457823e-01 1.67158533e-01 2.11590452e+02 1.68335489e+01 1.60804738e+02 -1.02739646e+01 7.61227641e+00 9.01015179e+01 -7.9901 -5.6610 -4.0962 -0.0034 -0.0021 -0.0017 35.4488 37.0417 52.0420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4320 36.6130 52.0357 107.5403 111.8255 176.5797 199.6075 210.5491 231.5674 244.1981 258.7396 285.3551 330.3050 360.3746 365.6898 420.0716 431.0904 447.4750 467.0940 513.3947 576.1150 590.0555 610.9427 645.4334 739.2319 748.0035 766.7987 789.0060 800.9535 806.9258 835.1278 850.4141 884.9722 940.3057 1008.8249 1015.3624 1033.4060 1050.7448 1057.5956 1069.1530 1092.2631 1097.4750 1126.0812 1141.8695 1158.7655 1216.7654 1235.8192 1238.3197 1261.6553 1282.8238 1291.6585 1307.0423 1329.8052 1366.0756 1389.2923 1398.4436 1419.0131 1442.1915 1459.4461 1461.1412 1463.7333 1468.4005 1474.1689 1476.4305 1481.3034 1486.9636 1560.3433 1583.1554 1624.3759 2837.2932 2841.1965 2862.0755 2983.4016 3018.4361 3023.0585 3029.6706 3053.5503 3077.3524 3086.3529 3141.0893 3163.4518 3173.4007 3222.3098 3614.4762 3.3894 3.3273 4.8379 2.6675 3.5711 3.4005 3.2236 3.6476 1.2166 1.4267 2.7268 3.8994 3.3181 3.0225 7.6142 2.8670 3.1684 2.4211 3.6842 1.1651 5.7169 4.2185 3.3765 4.4312 4.9633 3.3307 2.5386 1.7762 1.4578 1.5686 3.8708 1.4690 5.3097 1.3313 2.1828 2.2108 1.6647 2.0189 2.5398 2.9973 1.3100 1.5879 1.3037 1.3993 1.6722 1.7243 1.5646 2.1996 2.4870 1.9071 1.2772 1.5967 1.7780 1.3622 5.8756 2.9874 1.1423 1.1596 2.7660 1.2900 1.0635 3.1538 1.0719 1.0589 1.0766 1.0622 7.1205 6.7077 7.0170 1.0685 1.0579 1.0587 1.0621 1.0723 1.0853 1.0724 1.1003 1.1010 1.1002 1.0890 1.0931 1.0957 1.0985 1.0810 0.0025 0.0026 0.0077 0.0182 0.0263 0.0625 0.0757 0.0953 0.0384 0.0501 0.1076 0.1871 0.2133 0.2313 0.5999 0.2981 0.3469 0.2856 0.4736 0.1809 1.1180 0.8653 0.7425 1.0876 1.5980 1.0980 0.8794 0.6515 0.5510 0.6018 1.5906 0.6260 2.4501 0.6935 1.3089 1.3429 1.0474 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