Gaussian 09 GINC-KIMIK2079 CBGUSER 000254041 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.1159999999998 0 1 AuxInfo=1/0/N:13,21,22,20,19,15,16,14,12,17,18,10,11,6,8,9,7,5,4,1,2,3/E:(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClNC3C3C3C3C3C3CCC3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s1s10;s2s11;s12;s14s19;s15;s16s21;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16767.inp" -scrdir="/scratch/" chk=000254041.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254041 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 17 18 4 10 11 5 6 7 12 8 13 9 14 9 15 16 17 23 24 18 25 26 19 27 28 29 30 20 31 21 32 22 33 34 35 36 37 20 38 39 22 40 41 1.7889 1.7946 1.4535 1.4866 1.4901 1.464 1.3729 1.4128 1.4221 1.4597 1.4971 1.4567 1.4214 1.4138 1.4229 1.4215 1.5315 1.1148 1.1179 1.5337 1.1115 1.1145 1.3809 1.0921 1.1012 1.0974 1.1014 1.3803 1.0916 1.3808 1.09 1.38 1.0921 1.1078 1.1066 1.1066 1.1044 1.4128 1.0887 1.0887 1.4126 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 17 17 23 3 3 3 18 18 25 5 5 19 6 6 6 28 28 29 7 7 20 8 8 21 9 9 22 1 1 1 10 10 34 2 2 2 11 11 36 12 12 20 14 14 19 15 15 22 16 16 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 17 23 24 23 24 24 18 25 26 25 26 26 19 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 33 33 10 34 35 34 35 35 11 36 37 36 37 37 20 38 38 19 39 39 22 40 40 21 41 41 114.5142 116.3831 115.4062 113.0931 125.7767 121.1243 119.412 121.67 118.9166 119.8969 123.11 116.991 119.6767 119.0923 121.2255 120.0838 121.3648 118.5506 119.7302 120.9946 119.2715 115.6571 108.0493 107.1998 110.1961 109.1588 106.1257 106.5135 113.3393 110.9216 110.2022 109.15 106.6926 120.9915 119.1798 119.8246 110.6388 114.0846 111.5337 107.3176 107.1216 105.7618 121.0423 118.9828 119.9747 121.2529 119.5058 119.2412 121.1137 118.9279 119.9582 108.2983 107.8021 107.9605 111.8634 112.5554 108.186 107.8748 108.0896 107.8527 111.8204 112.6753 108.3578 120.0542 120.5506 119.3949 119.8738 120.6455 119.4799 120.0513 120.5538 119.3949 119.7553 120.7137 119.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 6 6 3 3 5 5 4 4 12 12 4 4 7 7 4 4 13 13 4 4 4 8 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 9 9 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 27 27 7 7 31 31 8 8 32 32 9 9 33 33 12 12 38 38 15 15 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 5 6 5 6 17 23 24 17 23 24 18 25 26 18 25 26 7 12 7 12 8 13 8 13 9 14 9 14 19 27 19 27 9 15 9 15 28 29 30 28 29 30 8 16 8 16 20 31 20 31 7 16 7 16 21 32 21 32 22 33 22 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 20 38 20 38 19 39 19 39 22 40 22 40 21 41 21 41 14 39 14 39 16 41 16 41 90.4011 -90.4748 -130.7854 48.3386 60.4867 -175.5024 -61.5066 -78.7387 45.2722 159.2679 128.9436 -109.7099 10.2814 -92.6086 28.7379 148.7292 -179.2573 1.166 1.5729 -178.0038 -178.1022 1.3504 0.9565 -179.5909 -2.3781 178.4581 177.2104 -1.9534 -178.763 1.9691 1.6583 -177.6096 -2.6768 177.6756 177.8377 -1.8098 -101.8586 19.2576 139.0097 77.6088 -161.2749 -41.5228 0.6813 -178.6158 179.8268 0.5296 0.9271 -179.2135 -178.2233 1.6362 1.8456 -178.8451 -178.497 0.8124 179.0991 -0.9741 -0.5538 179.3731 178.7827 -1.0784 -0.5176 179.6213 172.6042 -68.7327 53.3271 49.7202 168.3833 -69.5569 -66.4537 52.2094 174.2692 179.4342 -61.844 60.4971 56.1083 174.8301 -62.8287 -60.7494 57.9724 -179.6865 -0.2818 179.8905 178.9814 -0.8463 0.4586 -179.8677 -179.3995 0.2742 -0.0249 179.951 -179.952 0.024 -0.0659 -179.9553 179.7938 -0.0956 -0.7876 179.535 179.0421 -0.6353 0.3397 -179.7696 -179.6366 0.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13964 LenP2D= 43824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.14D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00283 0.00356 0.00440 0.00638 0.00860 0.01336 0.01468 0.01578 0.01652 0.01691 0.01711 0.01759 0.01781 0.01963 0.01986 0.02002 0.02005 0.02063 0.02071 0.02119 0.02123 0.02151 0.02154 0.02224 0.02227 0.02706 0.04184 0.04248 0.04751 0.05224 0.05399 0.05501 0.05712 0.05740 0.05770 0.07219 0.07370 0.09032 0.09339 0.12331 0.12685 0.15123 0.15484 0.15940 0.15980 0.15999 0.16000 0.16000 0.16000 0.16001 0.16012 0.16027 0.16036 0.16096 0.16281 0.16526 0.18416 0.21648 0.22001 0.22008 0.22300 0.22516 0.22617 0.23144 0.24389 0.24548 0.24685 0.24929 0.25080 0.25110 0.25709 0.25925 0.26804 0.27934 0.29159 0.29284 0.31785 0.32061 0.32208 0.32434 0.32794 0.32876 0.32976 0.33040 0.33267 0.33303 0.33529 0.33587 0.34149 0.34484 0.34577 0.34623 0.34707 0.34881 0.34947 0.34962 0.34968 0.34999 0.35919 0.36222 0.37863 0.38611 0.39117 0.39232 0.39963 0.40738 0.42204 0.42668 0.43170 0.43697 0.45687 0.47294 0.47304 0.48491 0.48850 0.56447 RFO step: Lambda=-7.74645260D-08. 1 2 0.00116617 0.00000095 0.00000084 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.58566 3.58746 2.72205 2.78378 2.78287 2.76905 2.64469 2.72310 2.70387 2.75848 2.86742 2.76687 2.70047 2.72560 2.70645 2.69928 2.91124 2.09329 2.08607 2.91166 2.09179 2.08675 2.64438 2.06619 2.09289 2.07856 2.08894 2.64680 2.06666 2.64537 2.06639 2.64700 2.06648 2.07846 2.08025 2.07797 2.08006 2.68730 2.06987 2.06971 2.68691 2.06998 2.06984 2.10308 2.10405 2.07546 2.06835 2.10781 2.10698 2.09654 2.11132 2.07525 2.09087 2.11426 2.07783 2.08120 2.06644 2.13508 2.10660 2.10450 2.07189 2.08179 2.13251 2.06884 1.93079 1.93316 1.92177 1.90598 1.90021 1.87066 1.93590 1.92381 1.92718 1.90731 1.89929 1.86891 2.11972 2.07487 2.08848 1.95395 1.93415 1.93785 1.88419 1.86645 1.88417 2.12336 2.09244 2.06736 2.12119 2.08504 2.07694 2.12336 2.09283 2.06699 1.91248 1.84588 1.83882 1.95673 1.96601 1.93605 1.91027 1.84650 1.83877 1.95857 1.96646 1.93523 2.08921 2.09743 2.09654 2.09171 2.09492 2.09648 2.08930 2.09775 2.09613 2.09172 2.09503 2.09642 1.18068 -1.97224 -1.92344 1.20682 1.65350 -2.51371 -0.44771 -1.52496 0.59102 2.65702 1.52905 -2.63933 -0.57791 -1.57565 0.53915 2.60057 -3.11020 0.04419 0.04272 -3.08607 -3.11419 0.05030 0.01581 -3.10288 -0.05711 3.11659 3.07195 -0.03754 -3.12305 0.03471 0.03119 -3.09423 -0.05971 3.10315 3.05946 -0.06086 -1.94871 0.15596 2.24982 1.21562 -2.96290 -0.86904 0.01391 -3.11719 3.12207 -0.00902 0.01555 -3.13483 -3.09289 0.03992 0.04441 -3.10730 -3.11807 0.01341 3.11097 -0.03674 -0.00977 3.12570 3.12384 -0.01377 -0.00733 3.13825 3.11264 -1.12661 1.07182 0.98066 3.02459 -1.06016 -1.05651 0.98742 -3.09732 3.13419 -1.10460 1.09459 1.00970 3.05410 -1.02990 -1.02561 1.01879 -3.06521 -0.00152 -3.13891 3.12379 -0.01361 0.01417 -3.14099 -3.11876 0.00927 -0.00045 3.13918 -3.13595 0.00367 -0.00291 -3.13998 3.13476 -0.00231 -0.02138 3.13379 3.11602 -0.01200 0.00688 -3.13923 -3.13274 0.00433 0.00002 0.00003 -0.00003 0.00003 -0.00004 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00134 0.00120 0.00124 0.00144 0.00129 0.00134 0.00020 0.00018 0.00008 0.00007 0.00018 0.00014 0.00029 0.00025 0.00005 0.00006 0.00005 0.00007 -0.00001 -0.00012 -0.00001 -0.00012 0.00000 -0.00004 -0.00002 -0.00005 0.00044 0.00045 0.00039 0.00049 0.00050 0.00044 0.00037 0.00038 0.00032 -0.00011 -0.00008 -0.00007 -0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00011 -0.00007 0.00005 -0.00003 -0.00005 0.00001 -0.00001 -0.00009 -0.00004 0.00001 0.00007 -0.00009 -0.00005 -0.00005 -0.00002 -0.00005 -0.00003 -0.00017 -0.00015 0.00014 0.00011 0.00009 0.00005 0.00019 0.00018 -0.00022 0.00001 -0.00019 0.00013 0.00004 -0.00003 0.00002 -0.00006 -0.00004 0.00008 0.00007 0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00003 0.00007 0.00004 -0.00003 0.00000 0.00000 0.00006 0.00008 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00021 0.00004 -0.00025 0.00016 -0.00008 -0.00008 0.00000 -0.00002 0.00002 0.00008 -0.00014 0.00006 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00027 0.00014 -0.00007 0.00016 0.00014 -0.00008 -0.00024 0.00011 0.00013 -0.00002 0.00015 -0.00013 0.00000 0.00006 -0.00006 0.00024 -0.00006 0.00006 -0.00025 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00009 -0.00001 0.00000 0.00001 0.00023 -0.00013 -0.00006 0.00000 -0.00008 0.00004 0.00013 -0.00013 0.00007 0.00012 -0.00023 0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00095 -0.00088 -0.00077 -0.00070 0.00103 0.00114 0.00108 0.00086 0.00097 0.00091 -0.00062 -0.00073 -0.00074 -0.00045 -0.00056 -0.00057 0.00052 0.00064 0.00045 0.00057 0.00005 0.00016 0.00013 0.00024 -0.00065 -0.00040 -0.00076 -0.00052 0.00024 0.00038 0.00036 0.00050 -0.00050 -0.00057 -0.00061 -0.00068 0.00258 0.00238 0.00244 0.00269 0.00249 0.00254 0.00028 0.00044 0.00002 0.00018 0.00033 0.00026 0.00058 0.00052 0.00029 0.00014 0.00036 0.00021 -0.00007 -0.00023 -0.00014 -0.00030 -0.00023 -0.00017 -0.00007 -0.00001 -0.00029 -0.00031 -0.00032 -0.00039 -0.00040 -0.00041 -0.00046 -0.00048 -0.00049 -0.00043 -0.00043 -0.00047 -0.00040 -0.00040 -0.00044 -0.00032 -0.00032 -0.00036 0.00001 0.00010 -0.00013 -0.00004 0.00004 -0.00004 0.00010 0.00002 -0.00006 -0.00008 0.00010 0.00008 -0.00013 -0.00005 -0.00019 -0.00011 -0.00021 -0.00013 -0.00030 -0.00022 0.00019 0.00011 0.00021 0.00014 3.58585 3.58764 2.72183 2.78379 2.78268 2.76918 2.64473 2.72306 2.70388 2.75842 2.86738 2.76696 2.70053 2.72561 2.70645 2.69934 2.91119 2.09333 2.08604 2.91172 2.09183 2.08671 2.64439 2.06619 2.09295 2.07864 2.08891 2.64680 2.06664 2.64535 2.06640 2.64701 2.06646 2.07847 2.08023 2.07796 2.08008 2.68731 2.06987 2.06972 2.68692 2.06998 2.06985 2.10329 2.10409 2.07521 2.06850 2.10773 2.10690 2.09654 2.11131 2.07527 2.09095 2.11412 2.07790 2.08118 2.06642 2.13511 2.10656 2.10451 2.07193 2.08181 2.13252 2.06880 1.93051 1.93330 1.92170 1.90613 1.90035 1.87058 1.93566 1.92392 1.92731 1.90729 1.89944 1.86878 2.11972 2.07493 2.08842 1.95420 1.93409 1.93791 1.88394 1.86640 1.88421 2.12335 2.09244 2.06736 2.12117 2.08497 2.07703 2.12335 2.09284 2.06699 1.91271 1.84575 1.83876 1.95673 1.96592 1.93609 1.91041 1.84637 1.83884 1.95869 1.96622 1.93526 2.08919 2.09748 2.09651 2.09172 2.09493 2.09646 2.08930 2.09776 2.09612 2.09174 2.09502 2.09641 1.17973 -1.97312 -1.92421 1.20612 1.65454 -2.51257 -0.44662 -1.52409 0.59198 2.65793 1.52843 -2.64006 -0.57865 -1.57611 0.53859 2.60000 -3.10968 0.04483 0.04317 -3.08550 -3.11414 0.05046 0.01594 -3.10264 -0.05776 3.11619 3.07118 -0.03806 -3.12280 0.03509 0.03155 -3.09374 -0.06021 3.10258 3.05885 -0.06154 -1.94613 0.15835 2.25226 1.21831 -2.96040 -0.86649 0.01419 -3.11675 3.12210 -0.00884 0.01588 -3.13457 -3.09230 0.04044 0.04469 -3.10717 -3.11771 0.01362 3.11089 -0.03697 -0.00992 3.12540 3.12361 -0.01394 -0.00740 3.13823 3.11235 -1.12692 1.07151 0.98028 3.02419 -1.06057 -1.05697 0.98695 -3.09781 3.13376 -1.10503 1.09412 1.00930 3.05370 -1.03034 -1.02593 1.01847 -3.06557 -0.00151 -3.13881 3.12366 -0.01365 0.01421 -3.14103 -3.11866 0.00929 -0.00050 3.13910 -3.13585 0.00375 -0.00304 -3.14003 3.13457 -0.00242 -0.02159 3.13365 3.11572 -0.01222 0.00707 -3.13912 -3.13253 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.005282 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.891740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 17 18 4 10 11 5 6 7 12 8 13 9 14 9 15 16 17 23 24 18 25 26 19 27 28 29 30 20 31 21 32 22 33 34 35 36 37 20 38 39 22 40 41 1.8974 1.8984 1.4404 1.4731 1.4726 1.4653 1.3995 1.441 1.4308 1.4597 1.5174 1.4642 1.429 1.4423 1.4322 1.4284 1.5406 1.1077 1.1039 1.5408 1.1069 1.1043 1.3993 1.0934 1.1075 1.0999 1.1054 1.4006 1.0936 1.3999 1.0935 1.4007 1.0935 1.0999 1.1008 1.0996 1.1007 1.4221 1.0953 1.0952 1.4219 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 17 17 23 3 3 3 18 18 25 5 5 19 6 6 6 28 28 29 7 7 20 8 8 21 9 9 22 1 1 1 10 10 34 2 2 2 11 11 36 12 12 20 14 14 19 15 15 22 16 16 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 17 23 24 23 24 24 18 25 26 25 26 26 19 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 33 33 10 34 35 34 35 35 11 36 37 36 37 37 20 38 38 19 39 39 22 40 40 21 41 41 120.4978 120.5531 118.915 118.5075 120.7684 120.7209 120.1231 120.9699 118.9031 119.798 121.1382 119.051 119.2438 118.3984 122.3309 120.6993 120.5792 118.7105 119.2779 122.1839 118.5355 110.6258 110.7619 110.1094 109.2044 108.874 107.1808 110.9188 110.2262 110.4194 109.2809 108.8215 107.0808 121.4508 118.8815 119.6613 111.9534 110.8187 111.0307 107.9559 106.9399 107.9552 121.6594 119.8878 118.451 121.5351 119.4641 119.0 121.6596 119.9104 118.4297 109.5769 105.7611 105.3568 112.1124 112.6438 110.9273 109.4506 105.7966 105.354 112.2176 112.6696 110.8803 119.7028 120.1738 120.123 119.8459 120.0299 120.1196 119.7078 120.1925 120.0996 119.8469 120.0363 120.1163 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 6 6 3 3 5 5 4 4 12 12 4 4 7 7 4 4 13 13 4 4 4 8 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 9 9 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 27 27 7 7 31 31 8 8 32 32 9 9 33 33 12 12 38 38 15 15 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 5 6 5 6 17 23 24 17 23 24 18 25 26 18 25 26 7 12 7 12 8 13 8 13 9 14 9 14 19 27 19 27 9 15 9 15 28 29 30 28 29 30 8 16 8 16 20 31 20 31 7 16 7 16 21 32 21 32 22 33 22 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 20 38 20 38 19 39 19 39 22 40 22 40 21 41 21 41 14 39 14 39 16 41 16 67.6483 -113.0013 -110.2047 69.1457 94.7387 -144.025 -25.6518 -87.3735 33.8628 152.236 87.6084 -151.2225 -33.1118 -90.2782 30.8909 149.0016 -178.2014 2.532 2.4478 -176.8188 -178.4301 2.8821 0.906 -177.7819 -3.2722 178.5674 176.0095 -2.151 -178.9374 1.9889 1.7872 -177.2865 -3.4212 177.7975 175.2941 -3.4872 -111.6526 8.9361 128.9054 69.6499 -169.7614 -49.7921 0.7967 -178.6017 178.8817 -0.5168 0.891 -179.6125 -177.2094 2.2871 2.5442 -178.0353 -178.6521 0.7684 178.2452 -2.1052 -0.5599 179.0897 178.9829 -0.7891 -0.4199 179.8082 178.3414 -64.5502 61.411 56.1879 173.2963 -60.7425 -60.5333 56.5752 -177.4636 179.5759 -63.2887 62.7152 57.8516 174.9871 -59.0091 -58.763 58.3725 -175.6237 -0.0869 -179.8465 178.9797 -0.7799 0.8118 -179.9652 -178.6918 0.5312 -0.0256 179.8617 -179.6767 0.2105 -0.1668 -179.9078 179.6084 -0.1326 -1.225 179.5527 178.5347 -0.6876 0.3944 -179.8648 -179.493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 313.1159999999998 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1.103899 3.417395 2.714749 4.406828 4.874669 6.052648 6.253232 2.166145 4.020995 3.813076 4.772033 7.154551 7.239530 1.779903 0.000000 4.555201 2.957913 2.126281 3.401705 4.513005 3.996290 5.815949 5.418169 6.196273 2.652436 1.106927 4.690478 3.706112 6.952441 6.330099 7.595517 3.053980 2.173851 6.039395 7.056933 7.687002 8.245871 2.567428 3.707542 0.000000 5.756881 2.958562 2.126673 2.677305 3.845526 2.907746 4.892634 4.164190 5.021025 3.409860 1.104259 4.412782 2.735424 6.122620 4.975052 6.334671 3.965302 2.165924 5.735739 6.483863 6.284375 6.875415 3.725841 4.236340 1.778405 0.000000 5.110467 4.825133 2.511784 2.729654 2.180361 4.121535 3.460051 4.926879 4.681272 2.620137 3.291525 1.093379 5.154084 3.905741 6.338861 5.962959 4.142656 2.979661 2.160550 3.430975 7.311779 7.149555 2.670295 2.317723 4.000354 4.081834 0.000000 6.552629 5.498486 3.579647 3.232286 4.520227 2.187583 4.966115 2.956809 4.323508 4.735965 3.521007 5.684988 1.107510 6.377988 3.017485 5.339858 4.688460 4.754131 6.930385 7.229852 4.355330 5.364682 5.510482 5.327465 3.960967 2.672767 5.770779 0.000000 4.787497 5.208601 2.445426 2.643123 4.101574 2.167632 4.927114 3.480923 4.678281 3.234427 2.677785 5.042627 1.099926 6.321402 4.008077 5.922859 2.936355 4.177860 6.396341 6.945725 5.403789 6.229141 4.028292 3.940962 2.840744 2.352846 4.906756 1.785360 0.000000 5.771553 6.769041 3.781713 3.318091 4.557065 2.174457 4.893056 2.805815 4.170071 4.514303 4.295160 5.789739 1.105421 6.297604 2.785707 5.125060 4.092358 5.691207 6.996263 7.212478 4.088404 5.104418 5.485245 4.906021 4.610406 3.814961 5.954888 1.778190 1.783660 0.000000 8.646064 8.573376 5.945373 4.702417 3.461445 4.993343 2.189899 4.202978 2.772475 6.530237 6.932322 3.905957 6.486677 1.093630 5.153941 2.661687 7.529567 6.958239 3.425035 2.148782 5.086408 4.002366 7.215728 5.874998 7.937360 6.994173 4.998985 6.962505 7.081421 6.829319 0.000000 7.775850 7.608816 5.094337 4.121261 4.941338 2.730005 4.691486 2.188040 3.465000 6.122019 5.525239 6.350920 2.531607 5.973315 1.093487 3.906129 6.065142 6.620119 7.323268 7.160605 2.153966 3.426851 7.097477 6.335160 6.135459 4.810501 6.812474 2.424079 3.611982 2.214619 6.200978 0.000000 9.214268 9.119141 6.401171 4.982484 4.198219 4.704989 2.768962 3.463539 2.189499 7.178531 7.321346 5.149898 6.017557 2.659953 3.906025 1.093532 7.904183 7.635018 5.083308 4.000621 3.424776 2.148567 8.035891 6.682049 8.314335 7.113714 6.192359 6.358828 6.850486 6.150773 1.968432 4.999316 0.000000 2.437986 6.564590 2.801772 3.258329 4.260427 3.495002 5.204366 4.638262 5.370888 2.204244 3.827345 4.805926 3.302513 6.347398 5.445095 6.620801 1.099874 5.119876 6.021304 6.698588 6.669859 7.185186 3.102809 2.510108 3.745163 4.250525 4.564462 4.327807 2.667929 3.365888 7.176203 5.346008 7.340608 0.000000 2.432785 5.499327 2.785539 3.866963 5.027624 4.257908 6.223334 5.644586 6.489836 2.211554 3.135002 5.338868 3.749379 7.389184 6.447969 7.841662 1.100822 4.412928 6.658401 7.581125 7.792387 8.412134 2.551612 3.103688 2.557585 3.682258 4.768061 4.487520 2.724046 4.114270 8.322265 6.188462 8.592190 1.812860 0.000000 6.583063 2.439182 2.798527 3.162316 3.357926 4.090988 4.451975 4.996309 5.171951 3.854342 2.205548 3.203248 4.736860 5.210496 6.149235 6.430728 5.118185 1.099612 4.199952 5.122112 7.218144 7.341909 3.792017 4.302317 3.104692 2.522302 2.799587 4.808361 4.532471 5.809935 6.164319 6.388685 6.875985 5.593450 5.187687 0.000000 5.547720 2.433537 2.801252 3.807799 4.113537 4.944596 5.463465 6.103737 6.338877 3.192481 2.211992 3.571044 5.377549 6.173255 7.315340 7.697184 4.443993 1.100722 4.598878 5.831295 8.494507 8.663597 2.635376 3.771135 2.542006 3.103131 2.662047 5.652142 4.820282 6.381648 7.228249 7.464737 8.130939 5.221224 4.456133 1.812051 0.000000 6.986685 6.748917 4.918835 4.686622 3.459622 5.925543 3.953716 6.235159 5.416285 4.925263 5.702710 2.167649 7.227603 3.434693 7.642038 6.306632 6.364467 5.102114 1.095326 2.187553 8.270958 7.680149 4.938100 4.255323 6.466116 6.373292 2.491004 7.829063 7.186264 7.930909 4.325734 8.371001 6.092889 6.648745 7.133823 4.588881 4.701602 0.000000 8.547774 8.425620 6.225536 5.410942 3.945790 6.245689 3.459610 5.952951 4.699581 6.493752 7.159754 3.432236 7.740210 2.167191 7.169237 5.033927 7.760705 6.784101 2.187448 1.095243 7.372995 6.417306 6.851529 5.715040 8.090321 7.540783 4.335892 8.296552 8.039326 8.266015 2.469806 8.118014 4.437186 7.708423 8.610816 6.029457 6.702986 2.521380 0.000000 9.802615 9.631891 7.146495 5.912512 6.237033 4.678865 5.417393 3.462209 3.953518 8.141315 7.706492 7.642048 4.940180 6.309371 2.168366 3.434638 8.213709 8.591743 8.271685 7.682451 1.095387 2.187167 9.151289 8.116414 8.447599 7.020811 8.359921 4.838353 6.029702 4.562344 6.096144 2.480898 4.325437 7.407093 8.498675 8.131682 9.419827 9.365364 8.429165 0.000000 10.403757 10.269758 7.652669 6.232669 5.950780 5.408184 4.697856 3.948914 3.459217 8.558533 8.423478 7.166260 6.275623 5.033686 3.432658 2.167416 8.960292 9.002787 7.370716 6.416591 2.187285 1.095313 9.527791 8.247914 9.335536 7.943071 8.107297 6.388128 7.305774 6.112649 4.437877 4.329966 2.469638 8.215811 9.487639 8.326922 9.689580 8.426266 6.905440 2.520776 0.000000 0.2503284 0.1460851 0.1390129 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= 258 258 262 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13916 LenP2D= 43487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.09D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 255 255 256 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1708.75239003097 -1708.85753716318 -0.105147132201 -1709.02391600821 -0.166378845034 -1709.02801095451 -0.004094946304 -1709.04097039199 -0.012959437474 -1709.04208265901 -0.001112267022 -1709.04212333645 -0.000040677442 -1709.04212975330 -0.000006416853 -1709.04240570290 -0.000275949594 -1709.04241534777 -0.000009644873 -1709.04241090193 0.000004445842 -1709.04241607684 -0.000005174908 -1709.04241624468 -0.000000167840 -1709.04241624549 -0.000000000815 -1709.04241624556 -0.000000000072 -1709.04241624562 -0.000000000057 -1709.04241625 16 1.703202700969e+03 -8.002801913659e+03 2.598315178086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25025580e-01 3.13877529e-02 -4.99618812e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020998938 0.008969007 -0.029412940 0.020101450 0.007404628 0.031898992 -0.004144084 0.026000458 0.006356140 0.010153150 -0.028597148 -0.008175981 0.007712642 0.006541986 0.002414982 -0.010699169 0.010053096 0.002398064 -0.013902558 0.000976090 -0.001956609 0.009340201 0.004756988 0.003253186 -0.005549535 -0.012620113 -0.004600112 0.001907526 -0.021045336 0.000121163 -0.003036154 -0.007626735 -0.002950513 0.012062270 0.006163982 0.002347938 0.006597933 0.010827529 0.002392893 -0.009276005 0.007368169 0.001996140 0.011492044 0.005609664 0.002243380 0.003591965 -0.011094456 -0.004243086 -0.020788509 0.001881183 0.022155773 -0.012004945 -0.010537089 -0.020686598 -0.000631769 -0.010672047 -0.003554262 0.000150674 -0.011627674 -0.004431083 -0.011104890 0.004980724 0.001453400 -0.010827040 0.005759668 0.001432363 -0.004618872 0.003115025 -0.000750401 0.002925350 0.005903910 0.002821512 0.001451755 -0.001583481 0.000216891 0.003893926 -0.002842596 -0.006206125 0.000607899 0.002335454 0.001033900 -0.000327106 0.002481522 0.004294415 -0.001320922 -0.002496076 0.002951043 -0.000852533 0.001040275 -0.000676304 0.000003979 -0.003181234 -0.000968200 -0.000269899 0.001751549 0.001338063 -0.002643915 0.001655448 0.000663243 0.004123099 -0.001585364 0.001692747 0.002978824 -0.003330439 -0.004634902 -0.000231439 0.004888546 -0.001290423 -0.001807727 0.002223519 0.000163901 0.003081355 -0.003534371 -0.000737230 -0.002792009 -0.003538465 -0.001385944 -0.001802058 0.003945718 0.001458989 -0.004543842 -0.000721516 -0.000438404 0.031898992 0.008738968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1709.06376713136 -1709.06377818264 -0.000011051281 -1709.06377800864 0.000000173993 -1709.06377828210 -0.000000273452 -1709.06377828453 -0.000000002432 -1709.06377828709 -0.000000002558 -1709.06377828716 -0.000000000074 -1709.06377828716 0.000000000003 -1709.06377829 8 1.702311972727e+03 -7.946307488905e+03 2.570576867519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. (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 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97399 1.01225 1.08041 0.92992 1.79691 1.80249 1.78801 0.22828 0.22786 0.22895 0.84356 0.91405 0.73046 0.86566 0.99023 0.69078 0.74383 1.22404 0.97399 1.01227 1.08014 0.93027 1.79754 1.80230 1.78757 0.22824 0.22788 0.22899 0.85144 0.91165 0.72484 0.87941 0.98607 0.68343 1.15905 0.83127 0.78929 0.77064 0.91816 1.27107 0.90552 0.06346 0.49017 0.07469 1.17436 0.81378 0.74880 0.41296 0.81382 0.91712 0.83707 -0.10139 0.12752 0.23051 1.17435 0.81371 0.75060 0.47564 0.91762 0.89669 0.79162 -0.30324 -0.01889 0.20937 1.17438 0.81372 0.74969 0.44199 0.90779 0.88594 0.78407 -0.08585 0.00355 0.21859 1.17433 0.81372 0.74971 0.48467 0.91279 0.90367 0.79204 -0.13261 -0.06146 0.17739 1.17433 0.81375 0.74909 0.49435 0.91275 0.90088 0.79587 -0.11921 -0.20069 0.14742 1.17433 0.81372 0.75021 0.48173 0.92144 0.89558 0.79053 -0.10818 -0.06434 0.15765 1.17434 0.81417 0.73287 0.63036 0.91834 0.88516 0.82712 0.16801 0.09088 0.10878 1.17434 0.81417 0.73375 0.62981 0.91824 0.88702 0.82462 0.15992 0.09547 0.11112 1.17435 0.81395 0.75179 0.55067 0.94341 0.90289 0.77671 0.19316 0.02857 0.23584 1.17416 0.81426 0.71838 0.75432 0.93593 0.88467 0.92027 0.26735 0.18500 0.22755 1.17435 0.81397 0.75037 0.55717 0.94521 0.89917 0.77562 0.19207 0.05366 0.22461 1.17436 0.81397 0.75040 0.56808 0.92774 0.91065 0.78155 0.05800 0.18320 0.24490 1.17435 0.81398 0.75070 0.54909 0.91715 0.91997 0.78347 0.05147 0.18106 0.24300 1.17452 0.81400 0.73739 0.77839 0.88906 0.92578 0.75326 0.23170 0.14428 0.14327 1.17452 0.81400 0.73771 0.77580 0.89730 0.92680 0.74443 0.23592 0.14355 0.13706 1.17440 0.81409 0.75259 0.55277 0.92080 0.92011 0.76915 0.03059 0.12668 0.23259 1.17440 0.81410 0.75325 0.54094 0.91556 0.91954 0.77268 0.00403 0.13666 0.23407 1.17440 0.81410 0.75350 0.54480 0.92778 0.90456 0.77553 0.03973 0.10944 0.22356 1.17440 0.81410 0.75340 0.53952 0.94110 0.89189 0.77431 0.15192 0.01504 0.21027 0.51335 0.26032 0.51236 0.22235 0.51363 0.25995 0.51418 0.22698 0.51836 0.21984 0.50699 0.25337 0.51313 0.21832 0.50864 0.25445 0.51947 0.25182 0.51921 0.22416 0.51968 0.25034 0.51085 0.21373 0.51162 0.23109 0.51033 0.20817 0.51152 0.23228 0.51616 0.25139 0.51592 0.25179 0.51607 0.25316 0.51599 0.25261 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 37 38 39 40 41 Cl Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071676 -0.073897 -0.273336 0.025448 0.292543 0.106112 0.185748 0.331455 0.187313 -0.350031 -0.348460 -0.371351 -0.881881 -0.386209 -0.412849 -0.384255 -0.591668 -0.587093 -0.293769 -0.265221 -0.267408 -0.265958 0.226329 0.265289 0.226422 0.258842 0.261800 0.239641 0.268550 0.236916 0.228709 0.256629 0.229980 0.275426 0.257292 0.281498 0.256203 0.232455 0.232297 0.230772 0.231394 0.00000 -1.11471191e+00 3.93668364e-02 4.21258864e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8333 0.1001 0.1071 2.8371 -146.1222 -131.7211 -165.0495 -1.7222 -0.6546 11.9811 1.5087 15.9098 -17.4185 -1.7222 -0.6546 11.9811 -330.5134 -46.4870 -1.7376 -85.0754 -24.5796 -2.0541 -132.4359 -15.5838 -0.6342 15.1499 -6755.5909 -2601.5082 -2820.0138 -145.4312 16.4351 -106.1474 155.6961 40.9332 96.8131 -1541.5818 -1906.7662 -925.1081 183.5841 29.7542 -57.6960 0 -1709.0637783 7.571E-9 1.904E-5 1.1216727,11.8285778,-12.9502505,-1.280389,-0.4866585,8.9076794 C01 [X(C19H19Cl2N1)] -1.1147119 0.0393668 0.0421259 @ 0.000008317 0.000009671 -0.000022809 0.000011689 -0.000003753 0.000031464 -0.000062664 0.000022621 0.000034361 0.000092016 0.000015833 0.000025440 -0.000067274 -0.000022315 -0.000015241 -0.000019399 0.000003892 0.000003450 0.000036063 0.000007800 -0.000002318 -0.000000671 0.000002534 -0.000018360 0.000021451 0.000019378 0.000010899 0.000040221 0.000012530 -0.000020303 -0.000020901 0.000006866 -0.000048156 0.000004692 -0.000001131 0.000011120 -0.000037849 -0.000032683 -0.000034788 -0.000012064 -0.000031837 -0.000011402 -0.000022501 0.000015493 0.000002152 -0.000031485 -0.000004809 0.000001977 -0.000008562 -0.000017578 0.000023507 -0.000030053 -0.000013159 -0.000008173 0.000022542 0.000003513 -0.000002316 -0.000018439 0.000006506 0.000010159 0.000019798 0.000008210 0.000001352 0.000001534 -0.000011385 -0.000008794 -0.000008162 -0.000011183 0.000009396 0.000012714 -0.000009154 0.000001484 0.000007038 0.000008981 0.000007309 0.000008126 0.000012287 -0.000008652 -0.000002898 -0.000015411 0.000009555 0.000022939 0.000012717 0.000014527 0.000016125 0.000005939 -0.000000737 -0.000000248 0.000003523 0.000011767 0.000006483 0.000002709 -0.000001462 0.000008975 -0.000000746 -0.000000746 0.000002958 0.000005237 0.000003040 0.000000744 0.000000282 -0.000006557 -0.000001050 -0.000012818 0.000001677 0.000009273 0.000000556 0.000009452 0.000000206 0.000007523 -0.000015477 -0.000005845 -0.000007652 0.000007387 0.000002395 -0.000005366 0.000000955 -0.000003503 0.000000427 -0.000002480 -0.000002731 0.000005952 -0.000003659 313.1159999999998 AuxInfo=1/0/N:13,21,22,20,19,15,16,14,12,17,18,10,11,6,8,9,7,5,4,1,2,3/E:(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClNC3C3C3C3C3C3CCC3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s1s10;s2s11;s12;s14s19;s15;s16s21;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000254041 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.1159999999998 0 1 AuxInfo=1/0/N:13,21,22,20,19,15,16,14,12,17,18,10,11,6,8,9,7,5,4,1,2,3/E:(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClNC3C3C3C3C3C3CCC3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s1s10;s2s11;s12;s14s19;s15;s16s21;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17607.inp" -scrdir="/scratch/" chk=000254041-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 000254041 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000160 0.000044 0.089173 0.023495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104680e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.3548779808 274 628 274 87 87 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 41 41 41 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 0 0 0 0 0 313.1159999999998 AuxInfo=1/0/N:13,21,22,20,19,15,16,14,12,17,18,10,11,6,8,9,7,5,4,1,2,3/E:(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClNC3C3C3C3C3C3CCC3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s1s10;s2s11;s12;s14s19;s15;s16s21;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.244718 0.000000 4.157980 4.159833 0.000000 5.049775 5.000939 1.440445 0.000000 5.723102 5.618614 2.497358 1.465315 0.000000 5.706476 5.660636 2.469023 1.399509 2.490186 0.000000 6.852467 6.768856 3.818484 2.518532 1.441002 2.904236 0.000000 6.884230 6.771381 3.802736 2.473829 2.873554 1.459723 2.507915 0.000000 7.381213 7.282374 4.332736 2.892598 2.506337 2.522071 1.464166 1.442327 0.000000 2.816480 5.004237 1.473112 2.529571 3.219195 3.561359 4.552894 4.825609 5.228403 0.000000 4.972846 2.815309 1.472632 2.529851 3.568907 3.226061 4.833825 4.571279 5.244505 2.537030 0.000000 5.680822 5.488874 2.889873 2.520354 1.430824 3.795573 2.473221 4.302930 3.808432 3.214138 3.836072 0.000000 5.612053 5.693576 2.922371 2.541116 3.891524 1.517374 4.420046 2.565992 3.895968 3.903278 3.275797 5.061383 0.000000 7.722124 7.632654 4.961795 3.811680 2.465225 4.332273 1.429026 3.832174 2.534540 5.516043 5.962922 2.812603 5.848084 0.000000 7.826540 7.679934 4.980040 3.782094 4.305354 2.511784 3.810286 1.432189 2.473079 6.005639 5.580456 5.733958 2.927666 5.006748 0.000000 8.656065 8.548526 5.760316 4.319924 3.828880 3.812458 2.532202 2.467587 1.428401 6.625404 6.636161 5.003374 5.030318 2.989263 2.812730 0.000000 1.897448 5.883692 2.478358 3.385268 4.356253 3.935420 5.518617 5.226463 5.894459 1.540561 3.318313 4.624795 3.776938 6.601480 6.157348 7.231768 0.000000 5.897568 1.898402 2.482524 3.324315 3.831452 4.264367 5.093611 5.404985 5.771791 3.351492 1.540781 3.650550 4.628874 5.957183 6.522805 7.112292 4.492784 0.000000 6.712776 6.524490 4.288418 3.807893 2.468767 4.958454 2.858494 5.169073 4.321419 4.484184 5.183753 1.399347 6.327650 2.442638 6.566321 5.235177 5.875702 4.787385 0.000000 7.667319 7.541561 5.158054 4.315769 2.850571 5.175322 2.470819 4.977745 3.818958 5.497899 6.117874 2.439767 6.660900 1.400625 6.258126 4.389152 6.758443 5.845487 1.422057 0.000000 9.021136 8.868727 6.243582 4.944987 5.170061 3.801411 4.322073 2.471432 2.858149 7.234442 6.886525 6.565536 4.325079 5.237526 1.399867 2.442567 7.431916 7.712040 7.176985 6.601697 0.000000 9.394193 9.262811 6.573360 5.162099 4.976189 4.312924 3.817802 2.853606 2.470368 7.501611 7.344634 6.255616 5.211173 4.389786 2.440100 1.400734 7.904242 7.971604 6.600008 5.789292 1.421852 0.000000 2.943511 4.625656 2.134013 3.381947 3.914981 4.506314 5.322369 5.792370 6.134408 1.107724 2.676239 3.552229 4.795185 6.154524 6.997515 7.540564 2.173261 3.112575 4.723366 5.920080 8.235141 8.472903 0.000000 2.977965 5.811379 2.122934 2.640238 2.867930 3.758292 4.089393 4.789982 4.924855 1.103899 3.417395 2.714749 4.406829 4.874669 6.052648 6.253232 2.166145 4.020995 3.813076 4.772032 7.154551 7.239531 1.779903 0.000000 4.555200 2.957913 2.126281 3.401705 4.513004 3.996290 5.815949 5.418169 6.196273 2.652436 1.106928 4.690478 3.706112 6.952441 6.330100 7.595518 3.053979 2.173852 6.039396 7.056933 7.687002 8.245872 2.567427 3.707542 0.000000 5.756881 2.958562 2.126674 2.677305 3.845526 2.907746 4.892633 4.164190 5.021024 3.409861 1.104259 4.412782 2.735424 6.122620 4.975052 6.334671 3.965302 2.165924 5.735739 6.483863 6.284374 6.875415 3.725842 4.236340 1.778406 0.000000 5.110466 4.825133 2.511784 2.729654 2.180361 4.121535 3.460051 4.926879 4.681272 2.620136 3.291525 1.093379 5.154084 3.905741 6.338861 5.962959 4.142655 2.979661 2.160550 3.430975 7.311779 7.149555 2.670295 2.317722 4.000354 4.081834 0.000000 6.552628 5.498485 3.579646 3.232286 4.520226 2.187583 4.966114 2.956809 4.323507 4.735965 3.521007 5.684988 1.107509 6.377988 3.017485 5.339858 4.688460 4.754130 6.930385 7.229851 4.355329 5.364682 5.510482 5.327465 3.960967 2.672767 5.770779 0.000000 4.787497 5.208601 2.445425 2.643123 4.101574 2.167632 4.927113 3.480922 4.678280 3.234427 2.677785 5.042627 1.099926 6.321402 4.008077 5.922858 2.936356 4.177860 6.396341 6.945724 5.403788 6.229141 4.028292 3.940962 2.840744 2.352846 4.906755 1.785360 0.000000 5.771553 6.769040 3.781712 3.318091 4.557065 2.174457 4.893055 2.805814 4.170071 4.514303 4.295160 5.789739 1.105421 6.297604 2.785707 5.125060 4.092358 5.691207 6.996263 7.212477 4.088404 5.104418 5.485245 4.906020 4.610406 3.814961 5.954887 1.778190 1.783659 0.000000 8.646064 8.573376 5.945373 4.702417 3.461446 4.993343 2.189899 4.202979 2.772476 6.530236 6.932323 3.905957 6.486677 1.093630 5.153941 2.661687 7.529567 6.958240 3.425035 2.148782 5.086409 4.002367 7.215729 5.874999 7.937360 6.994174 4.998986 6.962505 7.081421 6.829319 0.000000 7.775850 7.608815 5.094337 4.121261 4.941338 2.730005 4.691485 2.188040 3.465000 6.122019 5.525239 6.350920 2.531607 5.973315 1.093487 3.906129 6.065141 6.620119 7.323269 7.160605 2.153966 3.426852 7.097477 6.335159 6.135459 4.810501 6.812474 2.424079 3.611981 2.214619 6.200978 0.000000 9.214268 9.119141 6.401172 4.982485 4.198220 4.704989 2.768962 3.463540 2.189500 7.178531 7.321346 5.149898 6.017557 2.659953 3.906025 1.093533 7.904183 7.635018 5.083308 4.000622 3.424776 2.148567 8.035892 6.682049 8.314336 7.113714 6.192359 6.358828 6.850486 6.150774 1.968432 4.999317 0.000000 2.437986 6.564590 2.801772 3.258329 4.260427 3.495003 5.204366 4.638262 5.370887 2.204244 3.827346 4.805926 3.302513 6.347398 5.445096 6.620801 1.099874 5.119876 6.021304 6.698588 6.669859 7.185187 3.102810 2.510108 3.745163 4.250525 4.564462 4.327808 2.667930 3.365888 7.176203 5.346008 7.340609 0.000000 2.432785 5.499328 2.785539 3.866963 5.027623 4.257907 6.223333 5.644586 6.489835 2.211555 3.135002 5.338869 3.749379 7.389184 6.447968 7.841661 1.100822 4.412928 6.658402 7.581125 7.792387 8.412134 2.551613 3.103689 2.557584 3.682258 4.768061 4.487520 2.724046 4.114269 8.322265 6.188461 8.592190 1.812860 0.000000 6.583063 2.439182 2.798528 3.162316 3.357926 4.090988 4.451976 4.996309 5.171951 3.854342 2.205547 3.203249 4.736860 5.210496 6.149236 6.430729 5.118185 1.099612 4.199952 5.122112 7.218144 7.341909 3.792017 4.302317 3.104692 2.522302 2.799588 4.808361 4.532470 5.809935 6.164320 6.388685 6.875985 5.593451 5.187687 0.000000 5.547719 2.433537 2.801252 3.807799 4.113537 4.944596 5.463465 6.103737 6.338877 3.192481 2.211992 3.571044 5.377550 6.173255 7.315340 7.697184 4.443992 1.100722 4.598879 5.831295 8.494507 8.663598 2.635375 3.771135 2.542006 3.103131 2.662047 5.652141 4.820282 6.381648 7.228249 7.464737 8.130939 5.221224 4.456133 1.812051 0.000000 6.986684 6.748917 4.918835 4.686622 3.459623 5.925543 3.953717 6.235159 5.416285 4.925262 5.702710 2.167648 7.227603 3.434693 7.642038 6.306632 6.364467 5.102113 1.095326 2.187553 8.270958 7.680149 4.938100 4.255322 6.466115 6.373291 2.491004 7.829063 7.186263 7.930909 4.325734 8.371001 6.092889 6.648745 7.133823 4.588881 4.701601 0.000000 8.547774 8.425621 6.225537 5.410942 3.945790 6.245689 3.459611 5.952952 4.699581 6.493752 7.159754 3.432236 7.740210 2.167191 7.169237 5.033928 7.760705 6.784102 2.187448 1.095243 7.372996 6.417306 6.851529 5.715040 8.090322 7.540783 4.335893 8.296552 8.039326 8.266015 2.469805 8.118015 4.437186 7.708423 8.610817 6.029458 6.702987 2.521381 0.000000 9.802614 9.631891 7.146495 5.912512 6.237033 4.678865 5.417392 3.462209 3.953518 8.141315 7.706492 7.642048 4.940180 6.309370 2.168366 3.434638 8.213709 8.591743 8.271685 7.682452 1.095387 2.187167 9.151290 8.116414 8.447600 7.020811 8.359920 4.838353 6.029701 4.562345 6.096145 2.480898 4.325437 7.407093 8.498675 8.131682 9.419828 9.365364 8.429165 0.000000 10.403757 10.269757 7.652669 6.232669 5.950780 5.408184 4.697855 3.948915 3.459217 8.558532 8.423478 7.166260 6.275623 5.033686 3.432658 2.167416 8.960292 9.002788 7.370716 6.416592 2.187285 1.095312 9.527791 8.247914 9.335536 7.943071 8.107297 6.388128 7.305773 6.112649 4.437878 4.329967 2.469638 8.215811 9.487638 8.326923 9.689581 8.426267 6.905440 2.520776 0.000000 C19H19Cl2N 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 0 0 0 0 0 313.1159999999998 AuxInfo=1/0/N:13,21,22,20,19,15,16,14,12,17,18,10,11,6,8,9,7,5,4,1,2,3/E:(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41ClClNC3C3C3C3C3C3CCC3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s5;s6;s7;s8;s9;s1s10;s2s11;s12;s14s19;s15;s16s21;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503284 0.1460851 0.1390129 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= 15931 NPrTT= 79123 LenC2= 13916 LenP2D= 43487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.09D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 255 257 257 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1708.78622554001 -1708.87934623511 -0.093120695100 -1709.03721897093 -0.157872735820 -1709.04549318989 -0.008274218964 -1709.06202678052 -0.016533590634 -1709.06343286478 -0.001406084261 -1709.06349326177 -0.000060396982 -1709.06350638074 -0.000013118975 -1709.06376246307 -0.000256082330 -1709.06376975331 -0.000007290239 -1709.06376567436 0.000004078951 -1709.06377047082 -0.000004796466 -1709.06377062426 -0.000000153439 -1709.06377062585 -0.000000001591 -1709.06377062599 -0.000000000134 -1709.06377062595 0.000000000039 -1709.06377062596 -0.000000000009 -1709.06377063 17 1.702312065702e+03 -7.946307895822e+03 2.570577181513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.35D+02 1.35D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.55D+02 2.67D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.75D-01 8.43D-02. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.96D-04 1.21D-03. 83 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.28D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 8.35D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.16D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.907 15.557 192.542 -20.629 -49.203 246.199 578.958 46.191 335.462 -60.679 -143.300 505.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7013S 2018-02-14T19:01:05.000+01:00 -100.68618 -100.68577 -14.02095 -9.95720 -9.95623 -9.95052 -9.94950 -9.94881 -9.92701 -9.92662 -9.92600 -9.92563 -9.92466 -9.91422 -9.91392 -9.91372 -9.91344 -9.91328 -9.91262 -9.91193 -9.91151 -9.90176 -9.16477 -9.16436 -6.99036 -6.98993 -6.97707 -6.97680 -6.97667 -6.97640 -0.87199 -0.80793 -0.77839 -0.77199 -0.76570 -0.74379 -0.71436 -0.69939 -0.68766 -0.67470 -0.66407 -0.64752 -0.62001 -0.58503 -0.57670 -0.57282 -0.55233 -0.53633 -0.52932 -0.49019 -0.48603 -0.46329 -0.45462 -0.44100 -0.43290 -0.42974 -0.42065 -0.41007 -0.40176 -0.39462 -0.38917 -0.38534 -0.38430 -0.38173 -0.37064 -0.35921 -0.35823 -0.35679 -0.34924 -0.34315 -0.33759 -0.33191 -0.32747 -0.32485 -0.32440 -0.29985 -0.29351 -0.28168 -0.26265 -0.25676 -0.25512 -0.25225 -0.25161 -0.24320 -0.21194 -0.20700 -0.18340 -0.07944 -0.07256 -0.03853 -0.03654 -0.02029 -0.01093 0.02164 0.05875 0.07136 0.07818 0.08207 0.08938 0.09303 0.09481 0.09768 0.11302 0.12138 0.12236 0.12526 0.12959 0.13242 0.13331 0.14035 0.14569 0.15321 0.15437 0.16638 0.16865 0.17160 0.18266 0.19148 0.19279 0.19754 0.20172 0.20806 0.20916 0.22230 0.22771 0.23391 0.24052 0.24625 0.24857 0.25846 0.26319 0.26539 0.27004 0.27546 0.28149 0.28500 0.29460 0.29831 0.30764 0.30918 0.31595 0.32008 0.33112 0.33278 0.34743 0.35455 0.35876 0.36174 0.36647 0.36738 0.37223 0.37449 0.37918 0.38423 0.39070 0.39390 0.39765 0.40287 0.40833 0.41104 0.41663 0.42174 0.42649 0.43564 0.43997 0.44124 0.46144 0.46458 0.47502 0.48623 0.49018 0.50413 0.51167 0.52541 0.54885 0.55251 0.56219 0.56651 0.58343 0.58699 0.60440 0.60906 0.61593 0.62169 0.62915 0.63927 0.64956 0.65893 0.67031 0.67483 0.69216 0.70441 0.70977 0.72340 0.72973 0.73652 0.76188 0.79142 0.80553 0.81797 0.84481 0.85393 0.87521 0.88247 0.89212 0.92754 0.93679 0.94907 0.95360 0.96363 0.96498 0.97480 0.98933 0.99574 0.99955 1.00052 1.02145 1.04234 1.05218 1.06432 1.08074 1.11075 1.11690 1.12763 1.14159 1.14929 1.16367 1.17433 1.18195 1.20032 1.21327 1.23916 1.24820 1.26374 1.27128 1.29763 1.31989 1.34131 1.38803 1.41238 1.44956 1.47257 1.52081 1.55685 5.90668 5.90695 5.90776 5.91058 5.92713 5.92819 8.67400 8.68771 22.26383 22.45200 22.49253 22.50029 22.50225 22.56054 22.58518 22.60048 22.61455 22.62964 22.63171 22.64465 22.67443 22.69174 22.72409 22.75793 22.77402 22.79772 22.83726 31.56916 217.54871 217.56489 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 37 38 39 40 41 Cl Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071688 -0.073915 -0.273471 0.025590 0.292467 0.106394 0.185716 0.331150 0.187271 -0.350025 -0.348452 -0.371395 -0.881906 -0.386200 -0.412745 -0.384210 -0.591664 -0.587020 -0.293770 -0.265232 -0.267441 -0.265958 0.226338 0.265315 0.226440 0.258851 0.261845 0.239633 0.268562 0.236917 0.228671 0.256623 0.229944 0.275436 0.257291 0.281490 0.256198 0.232470 0.232296 0.230796 0.231386 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 Cl Cl N C C C C C C C C C C C C C C C C C C C -0.071688 -0.073915 -0.273471 0.025590 0.292467 0.106394 0.185716 0.331150 0.187271 0.141628 0.136839 -0.109551 -0.136794 -0.157528 -0.156122 -0.154265 -0.058936 -0.049331 -0.061300 -0.032936 -0.036645 -0.034572 0.00000 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