Gaussian 09 GINC-KIMIK2122 CBGUSER 000032726 EM64L-G09RevD.01 30-Apr-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 426.87989999999985 0 1 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6748.inp" -scrdir="/scratch/" chk=000032726.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 000032726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 22 22 22 23 23 23 12 14 16 16 19 16 20 19 20 21 13 24 25 15 26 27 17 28 29 18 30 31 21 32 33 34 35 36 23 22 1.8106 1.8086 1.81 1.8107 1.8086 1.8099 1.4429 1.4641 1.4023 1.347 1.3429 1.347 1.3428 1.3427 1.3428 1.1602 1.5264 1.0974 1.0977 1.5308 1.0978 1.097 1.5252 1.0987 1.0978 1.5209 1.0961 1.0961 1.4705 1.0965 1.0965 1.0947 1.0945 1.0947 1.4907 1.4906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 14 16 16 19 7 7 7 13 13 24 12 12 12 15 15 26 7 7 7 17 17 28 13 13 13 18 18 30 7 7 8 14 14 14 21 21 32 15 15 15 34 34 35 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 14 16 16 19 20 20 13 24 25 24 25 25 15 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 8 9 9 21 32 33 32 33 33 34 35 36 35 36 36 10 23 23 10 22 22 2 3 20 3 20 20 5 6 19 6 19 19 118.5962 121.45 119.9507 113.7212 113.7307 113.373 110.7773 111.309 109.9569 110.5333 108.9107 105.1848 112.6777 109.2496 110.2128 109.2029 109.0418 106.2475 110.8801 109.2229 111.7056 109.1142 111.0994 104.5938 111.4136 109.8231 109.7372 109.0923 109.3843 107.2961 117.0387 117.0444 125.9169 111.946 109.9262 110.0449 109.3036 109.1077 106.3501 110.9744 110.2479 111.0211 108.0923 108.322 108.0778 126.6331 116.6772 116.6897 126.6251 116.6865 116.6884 105.5625 107.8668 110.8373 105.774 115.7444 110.6144 105.5576 107.866 110.836 105.7792 115.7475 110.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 11 11 21 21 17 17 2 2 -1 -2 180.0372 estimate D2E/DX2|estimate D2E/DX2 179.8903 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 19 19 16 16 20 20 16 16 20 20 19 19 7 7 7 24 24 24 25 25 25 12 12 12 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 16 16 20 20 19 19 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 22 22 22 22 22 22 13 24 25 13 24 25 17 28 29 17 28 29 8 9 8 9 7 9 10 23 7 8 10 22 8 23 9 22 15 26 27 15 26 27 15 26 27 18 30 31 18 30 31 18 30 31 21 32 33 21 32 33 21 32 33 34 35 36 34 35 36 34 35 36 4 5 6 4 5 6 1 2 3 1 2 3 96.8196 -139.7672 -23.615 -82.5442 40.869 157.0212 90.9728 -29.3036 -144.5179 -89.6535 150.07 34.8558 -0.6415 179.3616 -179.9968 0.0062 179.9797 -0.0237 0.0234 -179.9776 -179.9857 0.0177 -0.0102 179.9898 -0.017 179.984 0.0098 -179.9902 -178.088 -56.5206 59.8629 58.0531 179.6204 -63.9961 -57.0328 64.5345 -179.082 177.3066 56.3196 -61.3968 55.7127 -65.2742 177.0093 -59.9857 179.0274 61.3109 -179.721 -58.0418 58.7664 -59.3799 62.2993 179.1075 55.4263 177.1055 -66.0863 60.1466 179.8758 -60.383 -178.4401 -58.7109 61.0302 -61.3554 58.3738 178.115 -119.9982 0.1446 120.407 60.0008 -179.8563 -59.5939 -120.0039 0.1443 120.3986 59.9961 -179.8557 -59.6013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 84771 LenC2= 13956 LenP2D= 40365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.40D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00144 0.00250 0.00279 0.00393 0.00426 0.00495 0.00906 0.01213 0.01703 0.02422 0.02437 0.02493 0.02987 0.03211 0.03600 0.03663 0.04294 0.04368 0.04822 0.04882 0.04998 0.05256 0.05427 0.05489 0.05568 0.05595 0.05920 0.06414 0.08169 0.08322 0.08754 0.09409 0.09630 0.10715 0.10866 0.11794 0.12066 0.12189 0.12580 0.12838 0.12893 0.15784 0.15979 0.16014 0.16015 0.16240 0.21100 0.21576 0.21648 0.21992 0.22149 0.22452 0.23322 0.24262 0.24645 0.24872 0.24985 0.24993 0.25003 0.25011 0.25047 0.25083 0.25135 0.25208 0.25281 0.25351 0.25448 0.25759 0.26167 0.28529 0.29323 0.29508 0.30186 0.30663 0.31304 0.33381 0.33789 0.33906 0.33929 0.33933 0.33954 0.34016 0.34058 0.34102 0.34106 0.34122 0.34261 0.34275 0.34299 0.35425 0.36033 0.37595 0.38915 0.45576 0.50710 0.51665 0.55136 0.55947 0.56636 0.57659 1.26719 RFO step: Lambda=-2.45261229D-08. 1 2 3 0.00132382 0.00000121 0.00000000 0.00000115 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.52456 3.49364 3.50995 3.50750 3.49172 3.52893 2.81032 2.79378 2.57512 2.61774 2.54458 2.62125 2.54593 2.58122 2.57873 2.25476 2.92073 2.08299 2.09164 2.92119 2.09605 2.09135 2.94570 2.08370 2.08263 2.91701 2.09635 2.09492 2.77964 2.09046 2.08833 2.08966 2.08788 2.09028 2.90160 2.90162 2.07853 2.10971 2.09335 2.00800 2.00915 1.98934 1.96838 1.88719 1.87464 1.91325 1.92609 1.89223 1.94965 1.91883 1.89840 1.91151 1.91376 1.86994 1.94757 1.87966 1.91391 1.92461 1.89992 1.89756 1.96164 1.91144 1.90602 1.91159 1.91139 1.85891 2.07097 2.05860 2.15361 1.94560 1.92337 1.89680 1.90203 1.90925 1.88579 1.93731 1.94199 1.93982 1.88098 1.88009 1.88098 2.20402 2.06268 2.01625 2.20202 2.06248 2.01863 1.89957 1.90569 1.88570 1.89808 1.96268 1.91147 1.89903 1.90506 1.91405 1.89871 1.96328 1.88296 3.14489 3.16207 1.49961 -2.66509 -0.62636 -1.58113 0.53735 2.57609 1.80227 -0.31231 -2.37440 -1.39959 2.76902 0.70693 0.01187 -3.12736 -3.06836 0.07559 3.13181 -0.01228 -0.00786 -3.12486 -3.12396 0.02011 -0.00930 3.12054 0.01746 3.13503 -0.00808 -3.13818 -3.10244 -0.97655 1.06595 1.07711 -3.08019 -1.03769 -1.00581 1.12008 -3.12060 -3.13803 1.01625 -1.01318 1.01506 -1.11385 3.13990 -1.03217 3.12210 1.09267 -3.01671 -0.90242 1.16092 -0.92850 1.18580 -3.03405 1.15179 -3.01710 -0.95376 1.04137 3.13606 -1.05074 -3.11299 -1.01830 1.07808 -1.08041 1.01427 3.11066 -2.25210 -0.13625 1.95800 0.91146 3.02731 -1.16162 -1.98566 0.11110 2.22354 1.14541 -3.04102 -0.92857 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 0.00007 -0.00011 0.00023 0.00003 -0.00015 0.00000 0.00006 0.00000 0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 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-0.00010 -0.00011 -0.00011 -0.00012 -0.00079 -0.00079 -0.00066 -0.00091 -0.00091 -0.00078 -0.00084 -0.00084 -0.00070 0.00017 0.00019 0.00021 0.00020 0.00022 0.00024 0.00017 0.00019 0.00021 0.00197 0.00182 0.00199 0.00170 0.00154 0.00172 0.00094 0.00085 0.00093 0.00083 0.00074 0.00082 0.00009 -0.00009 -0.00011 0.00010 -0.00007 -0.00014 0.00004 0.00005 -0.00006 0.00007 -0.00003 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00007 0.00006 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00013 0.00000 0.00003 0.00014 -0.00003 0.00005 -0.00004 0.00000 -0.00004 0.00006 0.00000 0.00004 0.00022 0.00020 0.00024 -0.00018 -0.00021 -0.00016 -0.00047 -0.00053 -0.00051 -0.00006 -0.00012 -0.00010 0.00030 0.00030 -0.00011 -0.00011 -0.00025 -0.00024 0.00017 0.00002 0.00014 0.00014 0.00007 -0.00011 0.00001 0.00015 -0.00014 0.00003 -0.00055 -0.00056 -0.00054 -0.00053 -0.00053 -0.00052 -0.00058 -0.00059 -0.00057 -0.00048 -0.00048 -0.00048 -0.00048 -0.00048 -0.00049 -0.00049 -0.00049 -0.00050 0.00022 0.00017 0.00022 0.00024 0.00020 0.00025 0.00031 0.00027 0.00032 -0.00023 -0.00024 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 -0.00022 -0.00022 0.00041 0.00032 0.00033 0.00028 0.00018 0.00020 0.00118 0.00107 0.00119 0.00103 0.00092 0.00103 0.00022 -0.00001 -0.00023 0.00032 -0.00004 -0.00030 0.00004 0.00011 -0.00006 0.00012 -0.00006 -0.00001 0.00002 0.00004 -0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 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-0.00057 -0.00057 -0.00059 -0.00061 -0.00060 -0.00062 -0.00058 -0.00062 -0.00044 -0.00067 -0.00071 -0.00053 -0.00053 -0.00057 -0.00039 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00238 0.00213 0.00232 0.00197 0.00173 0.00192 0.00212 0.00192 0.00212 0.00185 0.00166 0.00186 3.52478 3.49363 3.50973 3.50782 3.49168 3.52863 2.81036 2.79389 2.57506 2.61786 2.54451 2.62124 2.54595 2.58125 2.57867 2.25476 2.92077 2.08299 2.09162 2.92117 2.09603 2.09134 2.94567 2.08368 2.08262 2.91704 2.09635 2.09491 2.77971 2.09043 2.08832 2.08965 2.08787 2.09028 2.90161 2.90165 2.07853 2.10972 2.09332 2.00795 2.00914 1.98933 1.96836 1.88718 1.87464 1.91322 1.92611 1.89228 1.94966 1.91883 1.89835 1.91152 1.91375 1.86997 1.94752 1.87960 1.91389 1.92464 1.89993 1.89766 1.96161 1.91149 1.90602 1.91158 1.91139 1.85891 2.07093 2.05864 2.15362 1.94553 1.92344 1.89679 1.90200 1.90918 1.88592 1.93728 1.94201 1.93978 1.88099 1.88010 1.88101 2.20406 2.06270 2.01619 2.20203 2.06241 2.01869 1.89954 1.90567 1.88547 1.89809 1.96267 1.91175 1.89898 1.90510 1.91379 1.89873 1.96327 1.88322 3.14494 3.16205 1.49966 -2.66509 -0.62631 -1.58095 0.53748 2.57626 1.80263 -0.31191 -2.37407 -1.39935 2.76928 0.70713 0.01170 -3.12753 -3.06840 0.07555 3.13154 -0.01255 -0.00751 -3.12496 -3.12396 0.02011 -0.00906 3.12049 0.01732 3.13534 -0.00827 -3.13808 -3.10298 -0.97707 1.06544 1.07661 -3.08065 -1.03814 -1.00635 1.11957 -3.12111 -3.13857 1.01570 -1.01375 1.01448 -1.11442 3.13931 -1.03278 3.12150 1.09205 -3.01729 -0.90304 1.16048 -0.92916 1.18509 -3.03458 1.15127 -3.01767 -0.95415 1.04131 3.13601 -1.05077 -3.11302 -1.01832 1.07808 -1.08045 1.01424 3.11065 -2.24972 -0.13411 1.96032 0.91344 3.02904 -1.15971 -1.98354 0.11302 2.22567 1.14726 -3.03936 -0.92672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.006444 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.998801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 22 22 22 23 23 23 12 14 16 16 19 16 20 19 20 21 13 24 25 15 26 27 17 28 29 18 30 31 21 32 33 34 35 36 23 22 1.8651 1.8488 1.8574 1.8561 1.8477 1.8674 1.4872 1.4784 1.3627 1.3852 1.3465 1.3871 1.3472 1.3659 1.3646 1.1932 1.5456 1.1023 1.1068 1.5458 1.1092 1.1067 1.5588 1.1026 1.1021 1.5436 1.1093 1.1086 1.4709 1.1062 1.1051 1.1058 1.1049 1.1061 1.5355 1.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 14 16 16 19 7 7 7 13 13 24 12 12 12 15 15 26 7 7 7 17 17 28 13 13 13 18 18 30 7 7 8 14 14 14 21 21 32 15 15 15 34 34 35 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 14 16 16 19 20 20 13 24 25 24 25 25 15 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 8 9 9 21 32 33 32 33 33 34 35 36 35 36 36 10 23 23 10 22 22 2 3 20 3 20 20 5 6 19 6 19 19 119.0908 120.8774 119.9401 115.0499 115.1158 113.9807 112.7796 108.1282 107.4091 109.6212 110.3571 108.417 111.7065 109.9406 108.7702 109.5214 109.6503 107.1399 111.5877 107.6968 109.6588 110.2718 108.8575 108.7222 112.3934 109.5174 109.2072 109.5262 109.5146 106.5078 118.6576 117.9492 123.393 111.4745 110.2012 108.6788 108.9784 109.3921 108.048 110.9995 111.2681 111.1434 107.772 107.7213 107.7724 126.2808 118.183 115.5226 126.1665 118.1715 115.6588 108.8374 109.1879 108.0425 108.7517 112.4532 109.5194 108.8064 109.152 109.6668 108.7883 112.4877 107.8859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 11 21 17 2 -1 180.1887 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 19 19 16 16 20 20 16 16 20 20 19 19 7 7 7 24 24 24 25 25 25 12 12 12 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 16 16 20 20 19 19 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 22 22 22 22 22 13 24 25 13 24 25 17 28 29 17 28 29 8 9 8 9 7 9 10 23 7 8 10 22 8 23 9 22 15 26 27 15 26 27 15 26 27 18 30 31 18 30 31 18 30 31 21 32 33 21 32 33 21 32 33 34 35 36 34 35 36 34 35 36 4 5 6 4 5 6 1 2 3 1 2 85.9212 -152.6984 -35.8876 -90.5923 30.7881 147.5989 103.2623 -17.8938 -136.0428 -80.1908 158.6531 40.504 0.6802 -179.1847 -175.8039 4.3312 179.4393 -0.7036 -0.4504 -179.0415 -178.9897 1.1523 -0.533 178.7938 1.0004 179.6242 -0.4632 -179.8047 -177.7568 -55.9523 61.0744 61.7138 -176.4817 -59.455 -57.6286 64.1759 -178.7974 -179.7956 58.2268 -58.0511 58.1585 -63.819 179.9031 -59.139 178.8834 62.6056 -172.845 -51.7051 66.5156 -53.1989 67.9411 -173.8382 65.9929 -172.8672 -54.6465 59.6663 179.6829 -60.2031 -178.3611 -58.3446 61.7694 -61.9031 58.1135 178.2275 -129.0357 -7.8064 112.1853 52.2229 173.4522 -66.5561 -113.7701 6.3657 127.3996 65.6269 -174.2373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.87989999999985 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882140 0.000000 2.926649 2.885661 0.000000 5.878368 6.936348 5.084546 0.000000 6.935857 7.815900 6.928272 2.882088 0.000000 5.083658 6.927801 5.854162 2.926622 2.885705 0.000000 5.934223 4.977309 5.933900 5.934576 4.977304 5.933562 0.000000 5.104442 5.218130 5.098690 3.718715 2.911102 3.718134 2.344829 0.000000 3.718676 2.911100 3.718085 5.104609 5.218100 5.098448 2.344868 2.399497 0.000000 3.125344 4.036417 3.116156 3.125458 4.036428 3.116070 4.092715 2.399540 2.399479 0.000000 8.164881 5.598811 7.625292 9.948049 9.703964 10.369063 4.867204 6.940302 5.374961 7.708244 0.000000 7.161731 6.412287 7.165854 6.231480 4.677184 6.227117 1.442929 2.767689 3.683397 4.999461 5.675477 0.000000 7.420536 7.073173 7.964377 6.738237 4.720191 6.086518 2.444247 3.279027 4.389046 5.468546 6.639366 1.526350 0.000000 6.199284 4.637743 6.202143 7.167016 6.429542 7.164524 1.464137 3.692067 2.746569 4.987743 3.500322 2.499622 3.366746 0.000000 8.861693 8.587498 9.343170 7.497432 5.093109 6.890408 3.812131 4.425404 5.852588 6.728572 7.700548 2.544541 1.530778 4.683112 0.000000 4.766931 4.253806 4.764519 4.767186 4.253852 4.764335 1.402277 1.347026 1.346988 2.690439 5.670758 2.481904 3.225119 2.481964 4.614434 0.000000 6.842984 4.829827 6.207703 7.500372 7.114368 8.034408 2.462058 4.444497 3.374068 5.563920 2.630713 3.313352 4.534942 1.525195 5.669692 3.289130 0.000000 9.409062 9.412753 10.280261 8.351050 5.769243 7.254171 4.964157 5.403090 6.794113 7.529845 8.760449 3.889080 2.521172 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3.610381 2.387459 2.574669 3.750284 0.000000 5.380259 3.984291 6.058469 7.473812 6.837528 6.983145 2.120502 3.971443 2.501694 4.817963 3.661446 3.365121 3.879217 1.102081 5.338962 2.646706 2.180583 6.239962 4.808491 3.767320 2.796310 4.487135 6.268909 4.200955 3.648327 3.473865 4.089285 1.791795 0.000000 9.660697 9.118737 10.094389 8.605115 6.152260 7.960974 4.162350 5.241300 6.445922 7.604074 7.325890 2.786522 2.183130 4.749170 1.109340 5.195933 5.718249 2.181302 6.535041 7.477532 6.528406 8.875393 7.105107 3.153233 2.563000 2.540161 3.097804 4.127537 5.514903 0.000000 9.136330 9.041079 9.517217 7.293147 4.594186 6.605709 4.178714 4.383092 6.166457 6.761362 8.299191 2.779966 2.178553 5.230439 1.108583 4.802165 6.248454 2.180589 5.531135 6.945515 7.338463 8.442030 5.783076 2.580088 3.106174 3.095396 2.527617 4.945482 5.919135 1.777209 0.000000 7.373240 5.360560 6.735196 7.650273 7.035063 8.229481 2.715262 4.578739 3.807538 5.840549 3.202179 3.323498 4.654881 2.201020 5.623858 3.531698 1.106223 6.991095 5.571879 5.003105 2.108481 5.856341 6.873463 3.796880 2.869698 4.684322 5.288711 2.595506 3.096846 5.367456 5.909593 0.000000 5.827088 3.587127 5.201622 7.060351 7.024691 7.590088 2.806055 4.270018 2.627961 4.800449 3.209892 4.032523 5.239545 2.180472 6.512513 3.026480 1.105096 7.764301 4.936659 3.712959 2.112886 4.262612 6.395590 4.471794 4.031626 5.209498 5.564233 3.095954 2.463370 6.510902 6.802551 1.789539 0.000000 9.198601 9.611592 10.344029 8.343378 5.664232 6.695335 5.266242 5.412523 6.934428 7.443322 9.232873 4.263257 2.830720 6.099759 2.197482 5.761352 7.477122 1.105798 6.362226 7.619354 8.396426 8.991323 6.568654 4.453043 4.801855 3.156694 2.618215 5.705035 6.413755 3.107406 2.545304 7.468649 8.031509 0.000000 10.686193 10.753659 11.569469 9.475374 6.660147 8.197487 6.023945 6.504484 8.030500 8.748017 9.533211 4.753045 3.530375 6.740170 2.200166 6.774618 7.951930 1.104860 7.597036 8.859198 8.769059 10.274562 7.812629 4.933064 4.918096 3.815002 3.819130 6.149331 7.259656 2.526527 2.524514 7.747473 8.661275 1.785871 0.000000 9.725326 9.688604 10.883469 9.519676 6.995682 8.043831 5.256659 6.134669 7.188808 8.223222 8.367522 4.270706 2.837285 5.693851 2.199553 6.098467 7.041288 1.106131 7.259133 8.113029 7.698203 9.404831 7.765978 4.812438 4.470980 2.614718 3.177453 5.012219 6.044276 2.547311 3.108168 7.048653 7.788354 1.786320 1.786145 0.000000 0.1417877 0.1393779 0.0814451 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= 288 288 289 289 289 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 84771 LenC2= 13861 LenP2D= 39976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.62D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 287 287 287 287 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3497.24924162212 -3496.98361646707 0.265625155052 -3497.46970207402 -0.486085606953 -3497.37241354238 0.097288531641 -3497.60841450816 -0.236000965777 -3497.62795871572 -0.019544207559 -3497.63294153553 -0.004982819813 -3497.63497096783 -0.002029432294 -3497.63516532333 -0.000194355509 -3497.63516890028 -0.000003576943 -3497.63529853737 -0.000129637089 -3497.63529793737 0.000000599995 -3497.63529888717 -0.000000949803 -3497.63529954829 -0.000000661116 -3497.63529962894 -0.000000080649 -3497.63529963706 -0.000000008117 -3497.63529963783 -0.000000000778 -3497.63529963788 -0.000000000050 -3497.63529963793 -0.000000000051 -3497.63529964 19 3.487880147838e+03 -1.419612941326e+04 4.249692530722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134266. IVT= 300126 IEndB= 300126 NGot= 2818572288 MDV= 1743624183 LenX= 1743624183 LenY= 1743531326 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18306649e+00 1.65248446e+00 -2.26451286e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 7 7 7 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 0.015049151 0.010602839 0.020845846 -0.023781739 -0.009804032 0.002257407 0.015410153 -0.002194842 -0.023202689 0.013588150 -0.014137461 -0.019727116 -0.020291948 0.015622207 -0.004070339 0.013479403 -0.001420739 0.024263977 0.031242777 -0.022703671 0.001770301 0.012704591 0.015944961 -0.004385281 0.008619853 -0.018518070 0.004107670 0.015408171 -0.001855159 0.000777086 -0.044811378 -0.055727431 0.014636467 -0.003816934 0.017287836 -0.004417830 -0.001483706 0.006663164 0.001138345 -0.003433344 0.001826772 0.014342735 0.001543045 -0.003415274 0.000619810 -0.069011791 0.009587679 -0.002829097 -0.002835835 -0.010406579 -0.006276221 -0.001517753 0.004857357 0.000749701 -0.010359991 0.013123835 -0.004236623 -0.013077792 -0.010568353 0.003514420 0.043743210 0.054920463 -0.016251013 0.007421054 -0.018511017 0.005330270 0.012409877 0.015557603 -0.004385074 0.006621299 0.001377939 -0.001086147 -0.005624740 -0.005182539 -0.000985478 -0.004372663 -0.003832692 0.005138427 0.006543253 -0.000035499 0.000027472 -0.003287489 0.005657414 0.000052642 0.006841417 -0.001894856 -0.001900573 -0.007177673 -0.001304322 -0.004586194 0.003536858 0.002816765 -0.006380494 -0.004101172 0.003227673 -0.004412667 0.005249780 -0.003567665 -0.000679548 0.005872680 0.001605924 0.003597722 -0.002722154 0.006915797 0.000855533 -0.003576620 -0.002516025 0.005786552 0.069011791 0.015320264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3497.66054294128 -3497.66055992213 -0.000016980849 -3497.66056006542 -0.000000143288 -3497.66056011115 -0.000000045731 -3497.66056017393 -0.000000062779 -3497.66056019203 -0.000000018105 -3497.66056019248 -0.000000000453 -3497.66056019243 0.000000000052 -3497.66056019241 0.000000000026 -3497.66056019 9 3.486436093752e+03 -1.410419874697e+04 4.204757550468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134266. IVT= 300126 IEndB= 300126 NGot= 2818572288 MDV= 1743624183 LenX= 1743624183 LenY= 1743531326 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733815 -100.733807 -100.732186 -100.732106 -100.732096 -100.731811 -14.085628 -14.055335 -14.054768 -14.047828 -14.029448 -10.095600 -10.095356 -10.056578 -10.040988 -10.040754 -9.982577 -9.967098 -9.965468 -9.964788 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9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|35 H 1S|2S|36 H 1S|2S 0.74388 1.22395 0.97505 1.01092 1.09753 0.91193 1.79778 1.80328 1.78522 0.22766 0.22713 0.22908 0.86073 0.93182 0.69619 0.83315 0.94480 0.58189 0.74388 1.22396 0.97510 1.01046 1.09923 0.90331 1.79204 1.79144 1.80298 0.22826 0.22826 0.22712 0.78594 0.77920 0.92852 0.70029 0.71844 0.93334 0.74388 1.22395 0.97503 1.01091 1.09803 0.91008 1.79338 1.80199 1.79097 0.22813 0.22721 0.22836 0.80327 0.91573 0.77231 0.74821 0.91565 0.68460 0.74388 1.22395 0.97503 1.01090 1.09815 0.90988 1.79298 1.80178 1.79157 0.22819 0.22718 0.22830 0.79789 0.91343 0.78029 0.74790 0.90042 0.69850 0.74387 1.22396 0.97506 1.01049 1.09894 0.90236 1.79897 1.78668 1.80088 0.22749 0.22882 0.22735 0.87674 0.71653 0.90102 0.83737 0.62670 0.89125 0.74388 1.22395 0.97505 1.01093 1.09725 0.91233 1.79765 1.80265 1.78599 0.22774 0.22719 0.22899 0.85823 0.92376 0.70622 0.84017 0.93001 0.59402 1.15917 0.83104 0.82014 0.71628 0.95551 0.98225 1.14270 0.01805 0.09479 0.37500 1.15971 0.83026 0.88718 0.73847 0.94957 1.10176 0.89096 -0.07493 0.24004 0.29163 1.15971 0.83027 0.88587 0.73919 1.01552 1.03913 0.88970 0.03346 0.14088 0.29842 1.15975 0.83023 0.89197 0.74056 1.14257 0.91083 0.87957 0.25142 -0.14208 0.25203 1.16046 0.82960 0.95539 0.75200 0.94679 0.93029 0.82671 0.19070 0.19107 0.22246 1.17433 0.81416 0.73492 0.66074 0.93511 0.77624 0.91941 0.17625 0.06597 0.14467 1.17430 0.81423 0.72702 0.60832 0.92408 0.86816 0.86504 0.18160 0.06486 0.10562 1.17432 0.81420 0.73708 0.65426 0.88853 0.83707 0.90703 0.15601 0.08126 0.13754 1.17430 0.81431 0.72361 0.61305 0.90937 0.85892 0.88503 0.16451 0.07825 0.11759 1.17436 0.81425 0.78003 0.25138 0.88253 0.86928 0.80234 -0.01071 0.19215 0.18775 1.17423 0.81422 0.72873 0.64089 0.91149 0.87764 0.90792 0.15308 0.09477 0.11914 1.17425 0.81437 0.72455 0.68897 0.92087 0.90306 0.87851 0.23025 0.19756 0.16048 1.17441 0.81413 0.78041 0.26569 0.88518 0.88107 0.77679 0.03828 -0.07337 0.19152 1.17441 0.81414 0.78050 0.26381 0.88119 0.88669 0.77516 0.17077 -0.20086 0.18323 1.17465 0.81381 0.78715 0.32884 0.86054 0.85432 0.78943 0.16375 0.16795 0.20870 1.17480 0.81363 0.69521 1.17571 0.78035 0.85025 0.76469 0.18653 0.17255 0.17098 1.17480 0.81363 0.69552 1.17650 0.81331 0.82028 0.76105 0.18260 0.17767 0.16933 0.50903 0.23032 0.51388 0.26903 0.51285 0.29631 0.51151 0.26032 0.51352 0.24107 0.50853 0.21577 0.51370 0.29303 0.51309 0.28053 0.50379 0.24422 0.50001 0.20123 0.51026 0.27155 0.51074 0.26621 0.51061 0.27732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl N N N 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 0.117990 0.128238 0.128312 0.129763 0.125524 0.113982 -0.094936 -0.014654 -0.032138 0.083153 -0.005469 -0.401799 -0.333236 -0.387318 -0.338927 0.056630 -0.422119 -0.692856 0.265886 0.270964 -0.149129 -0.784707 -0.784690 0.260654 0.217088 0.190833 0.228170 0.245406 0.275694 0.193263 0.206384 0.251994 0.298755 0.218189 0.223046 0.212062 0.00000 -1.24700403e+00 1.69239045e+00 -2.30395074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1696 4.3016 -0.5856 5.3752 -196.8521 -194.4116 -172.6018 -21.8943 1.0877 3.3762 -8.8969 -6.4565 15.3534 -21.8943 1.0877 3.3762 -251.5426 110.1565 5.7124 -57.4983 117.8552 2.4386 -102.0824 3.7193 1.9283 8.6241 -8894.0047 -7821.4644 -1325.5079 -435.5950 146.1002 -210.7805 135.7026 195.8809 137.1173 -3075.1169 -1524.7094 -1486.6356 55.0652 40.4729 57.2332 0 -3497.6605602 3.971E-9 1.736E-5 -6.6146203,-4.8002332,11.4148535,-16.2779076,0.8086865,2.5101065 C01 [X(C12H13Cl6N5)] -1.247004 1.6923905 -0.2303951 @ -0.000000880 0.000006291 0.000017482 0.000018396 0.000015074 0.000004777 0.000001111 0.000001722 0.000019247 0.000017860 -0.000005584 -0.000022424 0.000004282 -0.000014601 0.000006081 -0.000019338 0.000000731 -0.000028499 0.000053779 0.000023600 0.000015219 0.000039547 0.000039124 -0.000025885 -0.000012336 0.000010869 -0.000004403 0.000004406 -0.000020270 0.000015051 0.000019340 0.000013378 -0.000006928 -0.000014211 -0.000001228 -0.000026373 -0.000000388 -0.000002030 0.000004175 -0.000030668 -0.000027344 0.000009261 0.000000505 -0.000001935 -0.000013817 -0.000033417 -0.000058095 0.000020022 0.000022476 0.000015374 -0.000018400 -0.000011619 0.000005396 0.000002538 -0.000034848 0.000014757 -0.000000117 0.000020419 0.000018769 0.000011401 -0.000017818 -0.000026528 0.000008133 -0.000013417 -0.000016252 -0.000018187 -0.000001975 0.000025219 0.000072132 0.000000708 -0.000000281 0.000003225 0.000002877 -0.000005776 -0.000001414 -0.000002983 0.000005054 -0.000003791 -0.000005153 -0.000003034 -0.000006164 0.000005138 0.000001527 -0.000000669 0.000005482 0.000004145 -0.000006593 -0.000001335 -0.000002580 -0.000007654 -0.000003200 -0.000002607 0.000000259 0.000002226 -0.000006294 0.000004718 0.000000752 -0.000002772 0.000005399 -0.000007520 -0.000001386 -0.000007049 -0.000002665 -0.000001624 -0.000009173 -0.000005532 -0.000000806 -0.000011579 426.87989999999985 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000032726 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H13Cl6N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.87989999999985 0 1 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11460.inp" -scrdir="/scratch/" chk=000032726-Freq.chk nprocshared=8 mem=21GB #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 000032726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000048 0.134817 0.028065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2915.3445653671 304 676 304 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.87989999999985 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020473 0.000000 3.034091 3.012564 0.000000 5.833988 6.895685 4.877341 0.000000 7.044849 7.887271 6.894203 3.011711 0.000000 5.135178 7.044086 5.870791 3.034244 3.020606 0.000000 5.902556 5.003924 6.087957 6.105318 5.019379 5.892763 0.000000 5.129516 5.276349 5.173088 3.859358 2.931216 3.700638 2.363557 0.000000 3.716366 2.928666 3.846665 5.171133 5.275674 5.124737 2.356444 2.440917 0.000000 3.188937 4.078868 3.089322 3.080551 4.077788 3.195505 4.108270 2.419840 2.418074 0.000000 8.109204 5.557810 7.980295 10.223138 9.819478 10.398737 4.920024 7.041157 5.411971 7.793209 0.000000 7.168137 6.482033 7.334579 6.453101 4.703657 6.177826 1.487158 2.790938 3.736912 5.040760 5.767953 0.000000 7.529400 7.259222 8.232003 7.106792 4.971043 6.171699 2.525944 3.461659 4.550847 5.668614 6.597383 1.545583 0.000000 6.126158 4.653745 6.414732 7.341721 6.485162 7.109268 1.478405 3.724189 2.752871 5.007177 3.536014 2.556411 3.361902 0.000000 8.986422 8.765742 9.586288 7.879371 5.337922 6.989000 3.889890 4.581489 6.001849 6.916841 7.671649 2.558460 1.545828 4.704680 0.000000 4.794103 4.307768 4.918913 4.925304 4.307908 4.780810 1.362693 1.385249 1.387106 2.745661 5.710359 2.479642 3.344972 2.460400 4.714954 0.000000 6.579574 4.483203 6.230925 7.660039 7.196966 7.984134 2.512233 4.477278 3.196068 5.463794 2.663976 3.514895 4.663153 1.558795 5.848704 3.221200 0.000000 9.636359 9.711031 10.611526 8.805008 6.132668 7.442943 5.092355 5.638703 7.032663 7.825455 8.708230 3.939260 2.567182 5.793945 1.543616 5.823714 7.089688 0.000000 4.400595 5.099453 4.348341 2.778669 2.818172 2.757929 3.555490 1.346532 2.719557 1.365921 7.900282 4.136694 4.713819 4.763309 5.805782 2.304694 5.382395 6.741031 0.000000 2.758679 2.818499 2.777298 4.342976 5.099153 4.400844 3.552621 2.722197 1.347246 1.364603 6.589330 4.787224 5.512953 4.098516 6.913489 2.307712 4.447997 7.872265 2.289760 0.000000 7.345531 4.927717 7.123376 9.067007 8.643888 9.303316 3.804423 5.884379 4.359290 6.719612 1.193168 4.711567 5.666135 2.504444 6.794490 4.574067 1.470923 7.922663 6.760121 5.575056 0.000000 1.865116 1.848756 1.857387 5.229542 6.492180 5.361471 4.831078 4.257174 2.475079 2.456501 6.864069 6.180822 6.890829 5.031345 8.344534 3.726847 5.156185 9.255482 3.688915 1.535470 6.012742 0.000000 5.353194 6.492385 5.239308 1.856089 1.847741 1.867426 4.837691 2.474619 4.254468 2.455747 9.375714 5.077197 5.474623 6.162359 6.279836 3.724158 6.806215 7.086737 1.535458 3.687403 8.218808 4.910943 0.000000 7.302671 6.809971 7.200873 5.686472 3.813530 5.693274 2.108728 2.404983 3.953878 4.775771 6.580236 1.102273 2.178992 3.415926 2.813339 2.599692 4.141823 4.242880 3.693789 4.785958 5.465832 6.265017 4.406113 0.000000 7.998327 6.954135 7.982950 7.310873 5.600588 7.254063 2.102789 3.772135 4.415321 5.944201 5.309146 1.106847 2.191839 2.647741 2.793816 3.302685 3.298340 4.237266 5.103779 5.568947 4.327310 6.879898 6.059996 1.791930 0.000000 7.580675 7.162241 8.519346 7.932914 5.971721 6.843307 2.759480 4.161142 4.716186 6.146785 6.087930 2.188250 1.109180 3.105041 2.183063 3.729590 4.524291 2.797895 5.373361 5.785403 5.289329 7.025029 6.285282 3.096569 2.559767 0.000000 6.903651 7.063305 7.822183 6.476160 4.338507 5.203576 2.779603 3.001005 4.324116 5.063025 7.229157 2.171261 1.106694 3.800250 2.182874 3.153011 5.173548 2.806677 4.087241 5.076575 6.259575 6.467898 4.732158 2.496270 3.094861 1.782854 0.000000 7.062662 5.653932 7.510732 8.189381 6.997032 7.783531 2.095849 4.432162 3.798151 5.966899 3.542735 2.574613 3.077314 1.102646 4.247727 3.320701 2.199252 5.248160 5.587598 5.131392 2.719241 6.084898 6.895170 3.610381 2.387459 2.574670 3.750284 0.000000 5.380259 3.984290 6.058469 7.473811 6.837528 6.983145 2.120503 3.971443 2.501694 4.817962 3.661446 3.365121 3.879217 1.102082 5.338962 2.646706 2.180583 6.239962 4.808491 3.767320 2.796310 4.487134 6.268909 4.200955 3.648326 3.473865 4.089286 1.791795 0.000000 9.660697 9.118737 10.094390 8.605115 6.152259 7.960973 4.162349 5.241300 6.445923 7.604074 7.325890 2.786522 2.183130 4.749170 1.109340 5.195933 5.718250 2.181302 6.535041 7.477532 6.528407 8.875393 7.105107 3.153232 2.563001 2.540161 3.097804 4.127538 5.514904 0.000000 9.136330 9.041079 9.517217 7.293146 4.594186 6.605708 4.178713 4.383093 6.166457 6.761362 8.299190 2.779966 2.178553 5.230439 1.108584 4.802165 6.248454 2.180589 5.531134 6.945515 7.338463 8.442030 5.783076 2.580087 3.106174 3.095395 2.527617 4.945482 5.919135 1.777209 0.000000 7.373240 5.360560 6.735195 7.650272 7.035063 8.229480 2.715262 4.578738 3.807538 5.840548 3.202179 3.323498 4.654881 2.201019 5.623858 3.531698 1.106223 6.991095 5.571879 5.003105 2.108482 5.856340 6.873463 3.796880 2.869698 4.684322 5.288711 2.595506 3.096846 5.367456 5.909593 0.000000 5.827087 3.587126 5.201621 7.060351 7.024691 7.590087 2.806055 4.270017 2.627961 4.800448 3.209892 4.032523 5.239545 2.180473 6.512512 3.026480 1.105096 7.764302 4.936659 3.712959 2.112886 4.262611 6.395590 4.471794 4.031626 5.209498 5.564233 3.095954 2.463370 6.510902 6.802551 1.789540 0.000000 9.198601 9.611592 10.344029 8.343377 5.664232 6.695335 5.266242 5.412524 6.934427 7.443322 9.232873 4.263257 2.830720 6.099759 2.197482 5.761353 7.477122 1.105798 6.362226 7.619355 8.396426 8.991324 6.568655 4.453043 4.801856 3.156694 2.618215 5.705036 6.413756 3.107406 2.545304 7.468649 8.031510 0.000000 10.686193 10.753659 11.569469 9.475374 6.660146 8.197486 6.023944 6.504484 8.030500 8.748017 9.533211 4.753044 3.530375 6.740170 2.200166 6.774618 7.951930 1.104860 7.597035 8.859198 8.769060 10.274562 7.812629 4.933063 4.918096 3.815001 3.819130 6.149331 7.259656 2.526527 2.524514 7.747473 8.661275 1.785871 0.000000 9.725326 9.688603 10.883468 9.519676 6.995682 8.043831 5.256658 6.134669 7.188808 8.223222 8.367522 4.270705 2.837284 5.693850 2.199553 6.098467 7.041288 1.106131 7.259133 8.113029 7.698203 9.404831 7.765978 4.812437 4.470980 2.614717 3.177453 5.012219 6.044276 2.547310 3.108168 7.048652 7.788353 1.786321 1.786145 0.000000 C12H13Cl6N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.87989999999985 AuxInfo=1/0/N:18,15,13,17,21,12,14,19,20,16,23,22,4,5,6,1,2,3,11,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:5.2,8.3,9.3,10.3,19.1,20.2,21.2,22.2/rA:36ClClClClClClNN2N2N2N1CCCCC3CCC3C3C2CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s13;s7s8s9;s14;s15;s8s10;s9s10;s11s17;s1s2s3s20;s4s5s6s19;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1417877 0.1393779 0.0814451 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= 17766 NPrTT= 84771 LenC2= 13861 LenP2D= 39976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.62D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 287 287 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3497.28306164016 -3496.74376689047 0.539294749684 -3497.51443302208 -0.770666131604 -3497.49802999674 0.016403025335 -3497.60022297301 -0.102192976269 -3497.65450486973 -0.054281896721 -3497.65935152085 -0.004846651116 -3497.66028116628 -0.000929645435 -3497.66072805763 -0.000446891350 -3497.66074574159 -0.000017683954 -3497.66074839152 -0.000002649937 -3497.66052077433 0.000227617189 -3497.66052099008 -0.000000215750 -3497.66052051792 0.000000472167 -3497.66052160065 -0.000001082733 -3497.66052163642 -0.000000035767 -3497.66052163815 -0.000000001736 -3497.66052163874 -0.000000000588 -3497.66052163879 -0.000000000050 -3497.66052163885 -0.000000000055 -3497.66052164 20 3.486435925396e+03 -1.410419836332e+04 4.204757350919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134758. IVT= 300618 IEndB= 300618 NGot= 2818572288 MDV= 1743623691 LenX= 1743623691 LenY= 1743530834 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088845212. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.70D+02 1.27D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.58D+02 2.92D+00. 108 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.88D+00 1.54D-01. 108 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 3.68D-03 5.62D-03. 87 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.31D-06 1.15D-04. 25 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 6.71D-10 2.40D-06. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.27D-13 4.42D-08. 1 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 2.90D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.607 17.231 256.159 -0.611 -2.056 169.928 459.601 62.138 448.902 -9.553 5.008 323.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.200S 2017-04-30T19:38:02.000+02:00 -100.73381 -100.73380 -100.73220 -100.73209 -100.73208 -100.73182 -14.08564 -14.05534 -14.05477 -14.04783 -14.02945 -10.09560 -10.09536 -10.05659 -10.04099 -10.04076 -9.98259 -9.96710 -9.96547 -9.96479 -9.91970 -9.91410 -9.89745 -9.21253 -9.21247 -9.21072 -9.21066 -9.21061 -9.21039 -7.03945 -7.03938 -7.03761 -7.03757 -7.03748 -7.03733 -7.02419 -7.02413 -7.02371 -7.02368 -7.02244 -7.02239 -7.02232 -7.02212 -7.02209 -7.02195 -7.02187 -7.02160 -1.00244 -0.93429 -0.89967 -0.87065 -0.85411 -0.85300 -0.85055 -0.77429 -0.77322 -0.77263 -0.77238 -0.76013 -0.74236 -0.69973 -0.69199 -0.67018 -0.64357 -0.61477 -0.56707 -0.56109 -0.55602 -0.54452 -0.51265 -0.49723 -0.47580 -0.47126 -0.46133 -0.45047 -0.44513 -0.44208 -0.43653 -0.43172 -0.42726 -0.42292 -0.41099 -0.39882 -0.39114 -0.37134 -0.36780 -0.35672 -0.35178 -0.34071 -0.33400 -0.32495 -0.31541 -0.31374 -0.31310 -0.31241 -0.31051 -0.30940 -0.30731 -0.30392 -0.30312 -0.30256 -0.29860 -0.29165 -0.28825 -0.28504 -0.28439 -0.27386 -0.27327 -0.25375 -0.24993 -0.24386 -0.13696 -0.11687 -0.09907 -0.09813 -0.05942 -0.05071 -0.04512 -0.03145 -0.02402 -0.02088 0.03839 0.04730 0.05420 0.06129 0.06526 0.08163 0.08676 0.10019 0.10766 0.11045 0.11659 0.12135 0.12615 0.13847 0.14301 0.14685 0.14979 0.16089 0.16364 0.16773 0.17413 0.17581 0.18321 0.19312 0.20132 0.20855 0.21122 0.22202 0.23271 0.24441 0.25700 0.25841 0.26197 0.26747 0.27250 0.27800 0.28873 0.29366 0.29927 0.30349 0.30685 0.30907 0.31680 0.32799 0.33224 0.33485 0.34522 0.35761 0.36092 0.36702 0.37662 0.37842 0.38912 0.40333 0.41744 0.41809 0.42727 0.42852 0.43735 0.43861 0.45521 0.46531 0.46803 0.48810 0.48960 0.51007 0.51444 0.52370 0.54468 0.54846 0.55856 0.56800 0.57094 0.57860 0.59785 0.61303 0.61833 0.62441 0.63352 0.63836 0.64841 0.65666 0.66711 0.67272 0.68100 0.69015 0.70158 0.72246 0.72484 0.73135 0.74473 0.74754 0.74984 0.75814 0.77204 0.77657 0.78083 0.80097 0.81492 0.82381 0.84060 0.84999 0.87659 0.88145 0.90239 0.91213 0.93255 0.93827 0.94461 0.95692 0.97363 0.98736 0.99506 1.00433 1.01746 1.03301 1.05321 1.05998 1.07244 1.07818 1.10021 1.13214 1.14345 1.15515 1.16792 1.18245 1.21988 1.22704 1.25384 1.29406 1.30333 1.37303 1.44378 1.48058 1.50213 1.52599 5.83815 5.84401 5.84453 5.84575 5.86379 5.86929 5.87459 5.87691 5.87998 5.88112 5.88748 5.88787 5.88909 5.89168 5.89275 5.89509 5.90058 5.90220 8.57473 8.64680 8.66809 8.69564 8.71825 8.74574 22.35100 22.40188 22.41301 22.43124 22.47866 22.49697 22.51704 22.53582 22.57040 22.61888 22.62922 22.64698 31.43199 31.46881 31.48761 31.52680 31.53045 217.45060 217.53160 217.54653 217.57370 217.60177 217.63342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl N N N 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 0.117959 0.128309 0.128279 0.129708 0.125486 0.114001 -0.094721 -0.014601 -0.032055 0.083149 -0.005428 -0.401737 -0.333361 -0.387463 -0.339076 0.056429 -0.422075 -0.692788 0.265949 0.270809 -0.149186 -0.784675 -0.784663 0.260645 0.217062 0.190879 0.228228 0.245404 0.275754 0.193308 0.206430 0.251992 0.298764 0.218188 0.223046 0.212053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl N N N N N C C C C C C C C C C C C 0.117959 0.128309 0.128279 0.129708 0.125486 0.114001 -0.094721 -0.014601 -0.032055 0.083149 -0.005428 0.075970 0.085745 0.133695 0.060662 0.056429 0.128680 -0.039502 0.265949 0.270809 -0.149186 -0.784675 -0.784663 0.00000 2.02737530e+00 -5.63718563e-01 -2.11749287e-01 2.60606938e+02 1.72307930e+01 2.56159003e+02 -6.11170887e-01 -2.05647348e+00 1.69927994e+02 -8.3955 -5.6366 -4.3831 0.0009 0.0021 0.0031 1.5391 3.4751 13.2009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3190 2.7530 12.5862 20.5158 31.9105 43.3342 64.5037 65.6193 74.9459 80.6355 102.1560 114.0791 117.6523 146.0136 153.5931 161.9291 177.7878 183.1203 202.3255 217.9473 222.7160 226.3911 250.7467 254.7723 271.6490 281.6009 303.9155 306.7084 347.1578 361.1005 376.1578 388.5009 399.9172 418.8573 478.5792 485.8565 578.2180 608.6341 614.4134 653.0098 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