Gaussian 09 GINC-KIMIK2063 CBGUSER 000190135 EM64L-G09RevD.01 23-Oct-2017 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 215.61349999999993 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5379.inp" -scrdir="/scratch/" chk=000190135.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 000190135 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 35 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 34.9688527 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 3 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 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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 3 4 5 17 6 18 19 7 9 8 10 20 21 11 22 12 23 13 24 14 25 15 26 16 27 15 28 16 29 30 31 1.7974 1.5442 1.5168 1.5183 1.1248 1.5211 1.1099 1.111 1.4051 1.402 1.4033 1.4025 1.1072 1.1052 1.3966 1.0887 1.3977 1.0881 1.3982 1.0895 1.3973 1.0892 1.3989 1.089 1.3982 1.0888 1.3975 1.0891 1.3985 1.0889 1.0878 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 18 2 2 7 2 2 8 1 1 1 3 3 20 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 17 5 17 17 6 18 19 18 19 19 7 9 9 8 10 10 3 20 21 20 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 114.0384 109.0684 107.0915 110.4844 107.4614 108.5007 111.4668 110.4097 109.2489 110.4826 110.1473 104.8784 118.4759 122.2763 119.245 119.3605 121.1379 119.4966 108.5395 107.3709 107.2798 112.3711 112.5305 108.4993 120.3125 120.0622 119.6229 120.151 120.2749 119.574 120.2735 120.2682 119.4584 120.1526 120.0386 119.8065 120.2172 119.8411 119.9416 120.2177 119.8142 119.9681 120.289 119.7386 119.9724 120.244 119.7986 119.9574 119.6613 120.1405 120.198 119.7381 120.1373 120.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 17 17 17 3 3 5 5 17 17 3 3 4 4 17 17 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 -64.4293 58.7673 173.6096 171.5419 -65.2614 49.5808 54.3138 177.5104 -67.6473 151.6082 -29.0077 -85.1281 94.256 33.0757 -147.5401 -103.4153 75.7745 130.4829 -50.3273 12.9165 -167.8937 179.4048 60.8137 -62.0204 56.2497 -62.3414 174.8245 -59.1549 -177.746 59.4199 179.7283 0.2893 0.3251 -179.1139 -179.806 0.2041 -0.4265 179.5837 179.2321 -0.7186 0.0288 -179.9219 -179.2375 1.3214 -0.0488 -179.4899 0.0003 -179.9025 179.4417 -0.4611 -0.0251 179.9728 179.926 -0.0761 0.2036 -179.8603 -179.8064 0.1297 0.0651 -179.8555 179.5075 -0.4131 -0.2266 179.9056 179.6761 -0.1916 0.0408 179.9789 -179.957 -0.019 0.1251 179.9928 -179.8108 0.0569 -0.0608 -179.9989 179.8596 -0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7809 LenP2D= 25879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.38D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00389 0.00484 0.00654 0.01439 0.01544 0.02005 0.02039 0.02076 0.02080 0.02088 0.02098 0.02109 0.02112 0.02112 0.02115 0.02116 0.02118 0.02119 0.02121 0.02126 0.02152 0.03823 0.03952 0.04618 0.04796 0.05536 0.05726 0.06487 0.08370 0.12311 0.14129 0.15903 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16039 0.16093 0.18208 0.19291 0.20358 0.21943 0.22001 0.22008 0.22035 0.22450 0.22493 0.23605 0.23843 0.24913 0.26857 0.28606 0.30379 0.31096 0.31702 0.32292 0.32552 0.33014 0.33253 0.34105 0.34924 0.34933 0.34941 0.34948 0.34965 0.34998 0.35063 0.35064 0.35272 0.36252 0.41548 0.41633 0.41970 0.42229 0.44962 0.45448 0.45581 0.45816 0.45931 0.46075 0.46280 0.48458 RFO step: Lambda=-4.01340093D-08. 1 2 0.00122624 0.00000070 0.00000041 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.58294 2.95293 2.90084 2.91159 2.09818 2.88990 2.08883 2.08813 2.68204 2.68060 2.68056 2.67879 2.07697 2.08118 2.66729 2.07379 2.66956 2.07484 2.67243 2.07215 2.67027 2.07058 2.67340 2.07094 2.67188 2.07111 2.66989 2.07110 2.67218 2.07122 2.07053 2.07063 1.99789 1.89907 1.86187 1.96435 1.87064 1.86211 1.95805 1.92659 1.89161 1.92139 1.90746 1.85557 2.07254 2.14758 2.06249 2.08594 2.12661 2.06968 1.92215 1.83489 1.83371 1.97626 1.96265 1.92441 2.11528 2.07961 2.08827 2.11084 2.08466 2.08768 2.10986 2.09760 2.07572 2.10544 2.08818 2.08938 2.09552 2.09244 2.09522 2.09504 2.09263 2.09551 2.09979 2.08873 2.09466 2.10046 2.08959 2.09313 2.08342 2.10004 2.09973 2.08489 2.09895 2.09933 -1.08473 1.06516 3.09078 2.98404 -1.14926 0.87636 0.98116 3.13104 -1.12652 2.66180 -0.51683 -1.44102 1.66354 0.60088 -2.57775 -1.55436 1.53968 2.49534 -0.69381 0.44836 -2.74078 -3.11160 1.12290 -1.07293 1.01878 -1.02990 3.05745 -1.01310 -3.06178 1.02557 3.10728 -0.02670 0.00090 -3.13307 -3.10673 0.03796 -0.00197 -3.14047 3.09148 -0.05244 -0.00411 3.13515 -3.08887 0.07337 0.00560 -3.11534 -0.00008 3.14021 3.13386 -0.00904 -0.00059 3.13743 -3.13985 -0.00183 0.00223 -3.13824 3.14077 0.00030 -0.00242 -3.13876 3.11851 -0.01783 0.00030 3.13905 -3.13999 -0.00124 0.00384 3.13942 -3.13416 0.00141 -0.00137 -3.14012 3.13911 0.00035 -0.00236 -3.13793 3.13397 -0.00160 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00004 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00006 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00008 0.00006 -0.00006 0.00000 -0.00004 0.00006 -0.00002 0.00003 0.00006 0.00006 -0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00008 0.00000 0.00010 0.00004 -0.00003 0.00006 -0.00040 -0.00041 -0.00045 -0.00046 -0.00044 -0.00045 0.00030 0.00030 0.00040 0.00040 0.00038 0.00037 -0.00003 -0.00009 0.00002 0.00003 -0.00003 0.00008 -0.00005 -0.00011 0.00001 -0.00004 -0.00006 -0.00003 -0.00005 0.00003 0.00011 0.00002 0.00010 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00007 -0.00008 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00026 0.00006 -0.00004 0.00008 0.00002 0.00008 -0.00001 0.00000 -0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00002 0.00024 -0.00004 -0.00014 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00018 -0.00016 -0.00001 -0.00017 0.00020 -0.00003 -0.00009 -0.00008 -0.00010 -0.00001 0.00008 0.00018 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00044 0.00043 0.00045 0.00017 0.00016 0.00018 0.00038 0.00037 0.00039 -0.00143 -0.00117 -0.00132 -0.00106 -0.00138 -0.00112 0.00049 0.00053 0.00036 0.00039 0.00036 0.00040 0.00015 0.00033 0.00002 0.00016 0.00034 0.00003 0.00016 0.00033 0.00003 -0.00004 0.00003 -0.00029 -0.00021 0.00003 0.00015 0.00029 0.00041 0.00006 -0.00004 0.00002 -0.00009 0.00008 -0.00003 0.00012 0.00000 0.00009 0.00003 0.00001 -0.00004 -0.00011 -0.00008 0.00000 0.00002 -0.00009 -0.00004 -0.00021 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-0.00177 -0.00153 -0.00182 -0.00158 0.00080 0.00083 0.00076 0.00079 0.00074 0.00077 0.00012 0.00023 0.00004 0.00019 0.00030 0.00011 0.00011 0.00023 0.00003 -0.00009 -0.00003 -0.00031 -0.00026 0.00006 0.00026 0.00031 0.00050 0.00006 -0.00002 0.00003 -0.00006 0.00008 -0.00001 0.00010 0.00001 0.00009 0.00003 0.00004 -0.00002 -0.00011 -0.00008 -0.00002 0.00000 -0.00009 -0.00004 -0.00028 -0.00023 -0.00015 -0.00003 -0.00006 0.00006 0.00014 0.00002 0.00020 0.00008 0.00006 0.00005 0.00003 0.00002 -0.00014 -0.00003 -0.00019 -0.00008 0.00007 0.00008 -0.00005 -0.00004 3.58305 2.95296 2.90077 2.91169 2.09819 2.89004 2.08880 2.08812 2.68200 2.68066 2.68061 2.67880 2.07698 2.08117 2.66733 2.07377 2.66954 2.07483 2.67238 2.07214 2.67029 2.07053 2.67337 2.07093 2.67189 2.07110 2.66992 2.07109 2.67214 2.07121 2.07052 2.07062 1.99782 1.89901 1.86190 1.96459 1.87062 1.86196 1.95797 1.92659 1.89165 1.92136 1.90745 1.85565 2.07278 2.14736 2.06248 2.08572 2.12688 2.06963 1.92209 1.83488 1.83368 1.97618 1.96266 1.92460 2.11529 2.07960 2.08827 2.11089 2.08462 2.08768 2.10986 2.09757 2.07575 2.10544 2.08828 2.08928 2.09552 2.09243 2.09524 2.09503 2.09264 2.09551 2.09980 2.08874 2.09465 2.10049 2.08953 2.09315 2.08342 2.10004 2.09972 2.08487 2.09894 2.09936 -1.08427 1.06553 3.09127 2.98429 -1.14910 0.87664 0.98158 3.13138 -1.12607 2.65997 -0.51842 -1.44279 1.66201 0.59907 -2.57932 -1.55357 1.54050 2.49610 -0.69301 0.44910 -2.74001 -3.11148 1.12314 -1.07289 1.01897 -1.02960 3.05756 -1.01298 -3.06155 1.02560 3.10719 -0.02673 0.00059 -3.13333 -3.10667 0.03821 -0.00166 -3.13997 3.09155 -0.05246 -0.00409 3.13509 -3.08879 0.07336 0.00570 -3.11533 0.00001 3.14024 3.13390 -0.00906 -0.00069 3.13735 -3.13987 -0.00183 0.00215 -3.13828 3.14049 0.00007 -0.00257 -3.13879 3.11845 -0.01777 0.00044 3.13907 -3.13979 -0.00115 0.00390 3.13946 -3.13413 0.00143 -0.00150 -3.14014 3.13892 0.00028 -0.00229 -3.13785 3.13392 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005480 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.755469e-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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 3 4 5 17 6 18 19 7 9 8 10 20 21 11 22 12 23 13 24 14 25 15 26 16 27 15 28 16 29 30 31 1.896 1.5626 1.5351 1.5407 1.1103 1.5293 1.1054 1.105 1.4193 1.4185 1.4185 1.4176 1.0991 1.1013 1.4115 1.0974 1.4127 1.098 1.4142 1.0965 1.413 1.0957 1.4147 1.0959 1.4139 1.096 1.4128 1.096 1.4141 1.096 1.0957 1.0957 -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 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 3 3 3 4 4 5 2 2 2 6 6 18 2 2 7 2 2 8 1 1 1 3 3 20 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 17 5 17 17 6 18 19 18 19 19 7 9 9 8 10 10 3 20 21 20 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 114.4706 108.8086 106.6771 112.5491 107.1797 106.6908 112.1879 110.3852 108.3814 110.0874 109.2893 106.3164 118.748 123.0472 118.172 119.5153 121.846 118.5842 110.1313 105.1317 105.0639 113.2313 112.4516 110.2608 121.1968 119.1527 119.6491 120.9425 119.442 119.6154 120.8861 120.1835 118.9301 120.6328 119.6437 119.7129 120.0646 119.8881 120.0472 120.0369 119.899 120.0637 120.3093 119.6754 120.0153 120.3473 119.7244 119.9277 119.371 120.3234 120.3054 119.4554 120.2611 120.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 17 17 17 3 3 5 5 17 17 3 3 4 4 17 17 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 -62.1502 61.0289 177.0885 170.973 -65.8478 50.2118 56.2163 179.3955 -64.5449 152.5097 -29.6124 -82.5643 95.3136 34.4281 -147.6939 -89.0585 88.217 142.9723 -39.7522 25.6893 -157.0352 -178.2815 64.3377 -61.4746 58.372 -59.0089 175.1788 -58.0461 -175.427 58.7608 178.0341 -1.5297 0.0518 -179.5119 -178.0025 2.1747 -0.113 -179.9358 177.1288 -3.0045 -0.2356 179.631 -176.979 4.2041 0.321 -178.4959 -0.0048 179.9206 179.5568 -0.5178 -0.0336 179.7614 -179.9001 -0.105 0.128 -179.8079 179.953 0.0171 -0.1387 -179.8377 178.6774 -1.0216 0.0173 179.8545 -179.908 -0.0709 0.2203 179.8753 -179.5744 0.0807 -0.0782 -179.9154 179.8575 0.0203 -0.1352 -179.7902 179.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.61349999999993 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114631 0.000000 2.698686 1.544197 0.000000 4.734750 1.516813 2.567780 0.000000 5.183208 1.518293 2.494327 2.493550 0.000000 1.797396 2.533261 1.521081 3.101851 3.850350 0.000000 5.889847 2.511461 3.808901 1.405118 3.261602 4.151824 0.000000 5.983845 2.522616 3.435473 3.641840 1.403259 4.692634 4.078722 0.000000 4.660344 2.556822 2.974570 1.401960 3.391195 3.358272 2.421702 4.720517 0.000000 5.759552 2.544487 3.203364 2.996513 1.402492 4.635981 3.853947 2.423666 3.398370 0.000000 6.787474 3.804347 4.954605 2.430136 4.501105 5.135713 1.396556 5.377491 2.794968 4.821071 0.000000 7.135482 3.811919 4.620248 4.794203 2.427517 5.980044 5.173074 1.397665 5.745475 2.795854 6.359822 0.000000 5.754693 3.835018 4.347652 2.428303 4.597082 4.519142 2.793348 5.879795 1.398152 4.467639 2.417607 6.834509 0.000000 6.948645 3.825922 4.450397 4.324825 2.426550 5.935460 4.997505 2.795317 4.721510 1.397296 5.897174 2.418794 5.667577 0.000000 6.732069 4.326026 5.175850 2.809776 5.055727 5.291711 2.423569 6.160202 2.424632 5.084295 1.398885 7.106023 1.397510 6.197934 0.000000 7.563028 4.324285 5.038133 5.073773 2.806182 6.512171 5.565003 2.423918 5.749664 2.424207 6.589531 1.398173 6.747937 1.398507 7.125932 0.000000 4.375095 1.124781 2.161159 2.142362 2.157345 2.701100 2.612988 2.580814 3.387904 3.441649 3.982677 3.974013 4.528504 4.578494 4.768959 4.793252 0.000000 2.858585 2.193602 1.109926 2.829272 2.789918 2.174205 4.214343 3.938086 2.747157 2.985246 5.190688 4.928229 4.092913 4.207312 5.146135 5.041708 3.096531 0.000000 2.880291 2.179447 1.110985 3.507054 2.645504 2.170737 4.650849 3.206603 4.031795 3.435536 5.894152 4.279684 5.420635 4.453250 6.218680 4.808228 2.533870 1.760532 0.000000 2.375886 2.822506 2.195807 2.804561 4.251550 1.107202 3.766077 5.258178 2.782211 4.899251 4.504197 6.557616 3.721350 6.273680 4.488212 6.993310 3.078936 2.563987 3.110730 0.000000 2.373215 2.833589 2.196221 3.527914 4.169453 1.105177 4.296324 4.738419 4.094974 5.197996 5.351754 6.085227 5.191342 6.448502 5.737760 6.829184 2.535140 3.111266 2.542155 1.795502 0.000000 6.298719 2.702132 4.134915 2.166137 3.284889 4.508612 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22407 0.97371 1.01197 1.08006 0.92157 1.80279 1.78860 1.79729 0.22758 0.22851 0.22793 0.92098 0.74310 0.85235 0.97344 0.66375 0.84576 1.17425 0.81393 0.71547 0.70248 0.87727 0.86713 0.90948 0.03788 0.06790 0.21699 1.17429 0.81415 0.72423 0.62285 0.88294 0.87240 0.90894 0.09752 0.13266 0.16800 1.17437 0.81388 0.75408 0.40256 0.83505 0.86042 0.90125 0.00898 -0.03194 -0.20230 1.17439 0.81384 0.75671 0.37876 0.89427 0.79779 0.90082 -0.13853 0.11773 -0.22895 1.17435 0.81411 0.72771 0.79618 0.94256 0.78745 0.90056 0.19192 0.10716 0.20731 1.17435 0.81401 0.75248 0.53797 0.85426 0.86671 0.91072 0.18011 0.11899 0.21647 1.17436 0.81401 0.75170 0.54245 0.91687 0.80466 0.91076 0.08920 0.24183 0.22679 1.17433 0.81400 0.74936 0.54021 0.85235 0.88215 0.90614 0.13932 0.16952 0.18099 1.17433 0.81397 0.75185 0.53606 0.93259 0.79906 0.90540 0.11253 0.19427 0.16111 1.17439 0.81410 0.75588 0.51527 0.84264 0.87138 0.90689 0.10537 0.15656 0.08700 1.17439 0.81411 0.75576 0.51077 0.92607 0.78950 0.90583 0.09724 0.18463 0.06687 1.17438 0.81409 0.75403 0.52657 0.84854 0.86142 0.91293 0.16539 0.07052 0.13892 1.17438 0.81409 0.75517 0.51873 0.91444 0.79310 0.91439 -0.01322 0.22290 0.15071 1.17438 0.81414 0.75492 0.52617 0.85610 0.87335 0.89360 0.18412 0.16041 0.01049 1.17438 0.81414 0.75486 0.52443 0.93117 0.79675 0.89481 0.13083 0.20878 0.01851 0.50971 0.29041 0.51232 0.26023 0.50933 0.23778 0.50895 0.20147 0.51063 0.22695 0.51989 0.24048 0.52084 0.24163 0.52067 0.23240 0.52025 0.22895 0.51948 0.25129 0.51978 0.25165 0.51965 0.24898 0.51952 0.25203 0.51942 0.24672 0.51954 0.24782 0.5063 2.0201 0.9811 2.3021 -97.3108 -113.3093 -93.5566 -6.3220 1.2242 -4.6180 4.0814 -11.9171 7.8357 -6.3220 1.2242 -4.6180 70.0306 158.4859 14.1560 18.7497 66.3392 0.6585 14.8621 37.1064 21.3704 -3.9449 -2994.4838 -2837.0796 -573.6283 -153.9019 33.3021 -298.3803 -94.6106 -7.0741 -86.8928 -963.7770 -590.8287 -511.8453 -70.3572 -43.2210 -49.7404 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 0 215.61349999999993 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253876 0.000000 2.815918 1.562625 0.000000 4.894294 1.535058 2.604886 0.000000 5.323257 1.540746 2.523522 2.558172 0.000000 1.896011 2.566197 1.529271 3.132887 3.894203 0.000000 6.071445 2.542921 3.862520 1.419276 3.317021 4.216673 0.000000 5.939797 2.557236 3.343330 3.785073 1.418492 4.640331 4.298021 0.000000 4.842098 2.596824 3.038665 1.418512 3.486946 3.394054 2.434651 4.856243 0.000000 6.070642 2.586153 3.365301 3.018960 1.417557 4.786271 3.789489 2.438383 3.500946 0.000000 7.004670 3.855062 5.034510 2.466149 4.574286 5.227155 1.411469 5.622109 2.820427 4.760457 0.000000 7.103223 3.865682 4.563143 4.957507 2.463422 5.950698 5.403568 1.412673 5.914510 2.823285 6.626212 0.000000 5.967786 3.890976 4.432683 2.464070 4.700039 4.587298 2.814782 6.061793 1.414188 4.534287 2.440934 7.051584 0.000000 7.211203 3.882659 4.576826 4.397950 2.459153 6.063558 5.007048 2.816395 4.860163 1.413046 5.911086 2.442331 5.788014 0.000000 6.964834 4.389229 5.270702 2.855378 5.152142 5.386885 2.448335 6.391017 2.452090 5.081696 1.414704 7.367498 1.412846 6.263184 0.000000 7.673775 4.389325 5.075475 5.210141 2.849777 6.565160 5.706881 2.448338 5.920909 2.452613 6.756464 1.413899 6.940095 1.414054 7.317338 0.000000 4.495541 1.110307 2.161108 2.143836 2.142272 2.739897 2.641270 2.614279 3.409192 3.426220 4.029819 4.015647 4.571472 4.585004 4.824909 4.825542 0.000000 2.978187 2.206113 1.105361 2.880595 2.817659 2.172933 4.277795 3.830791 2.840145 3.188776 5.287175 4.851998 4.206801 4.359286 5.264069 5.074271 3.089473 0.000000 2.962769 2.179860 1.104992 3.530574 2.658362 2.162431 4.679808 3.022348 4.097511 3.624982 5.950121 4.144911 5.503517 4.600842 6.299621 4.821307 2.498741 1.768931 0.000000 2.427097 2.892279 2.207404 2.880836 4.330581 1.099088 3.899409 5.287791 2.823125 5.045754 4.664322 6.603633 3.806911 6.409591 4.630896 7.088591 3.173719 2.550498 3.102673 0.000000 2.427575 2.859103 2.199537 3.534853 4.207854 1.101310 4.338238 4.703233 4.102659 5.318381 5.413958 6.070669 5.226349 6.558006 5.799518 6.883416 2.579083 3.105812 2.526138 1.805329 0.000000 6.459568 2.720070 4.172367 2.176256 3.313019 4.567442 1.097402 3.955649 3.429590 4.027657 2.174633 5.047651 3.912162 5.103655 3.440345 5.545579 2.422634 4.781444 4.792632 4.453396 4.457469 0.000000 5.755795 2.744974 3.421475 4.086485 2.179161 4.465810 4.496581 1.097960 5.282906 3.434353 5.884777 2.175810 6.508035 3.914343 6.768355 3.440579 2.370942 4.162983 2.962418 5.215444 4.280475 3.987573 0.000000 4.227937 2.827621 2.715895 2.186008 3.631482 3.124682 3.435786 4.996101 1.096533 3.551757 3.916804 6.003102 2.168547 4.863308 3.437002 5.952440 3.776908 2.170808 3.742170 2.636943 4.049480 4.345646 5.460757 0.000000 6.008728 2.796481 3.471386 2.722235 2.178644 4.743036 3.583101 3.433639 2.784891 1.095702 4.314583 3.918793 3.677101 2.175335 4.358894 3.442186 3.789991 3.066101 4.000771 4.779028 5.421529 4.104808 4.342793 2.808865 0.000000 7.954099 4.718535 5.987860 3.454620 5.345270 6.141175 2.175963 6.240638 3.916298 5.564419 1.095894 7.182412 3.436300 6.602288 2.180584 7.348050 4.719030 6.319952 6.845999 5.601726 6.196530 2.500450 6.438104 5.012696 5.206801 0.000000 7.746354 4.733668 5.364780 5.901565 3.452815 6.672166 6.259993 2.177239 6.932697 3.919242 7.508180 1.095985 8.080593 3.437745 8.340020 2.180112 4.698067 5.746410 4.798756 7.409415 6.664629 5.770011 2.501581 7.028831 5.014715 7.987279 0.000000 6.270127 4.770679 5.070394 3.451970 5.536247 5.150677 3.910733 6.934940 2.176184 5.217652 3.436458 7.870777 1.095977 6.405666 2.178637 7.647051 5.528310 4.656155 6.144821 4.294629 5.902350 5.008119 7.429716 2.487242 4.247883 4.345726 8.926746 0.000000 7.923582 4.759830 5.387051 5.052798 3.448417 6.852335 5.644434 3.912416 5.278973 2.175739 6.359179 3.436855 6.037359 1.096042 6.541700 2.178837 5.549834 4.996141 5.489774 7.101631 7.442678 5.858351 5.010363 5.233101 2.499642 7.041820 4.345760 6.518584 0.000000 7.889291 5.484808 6.337219 3.951055 6.209343 6.379943 3.442825 7.440446 3.445946 6.047838 2.183367 8.368025 2.181501 7.155799 1.095680 8.247603 5.897247 6.283631 7.379362 5.550181 6.786844 4.346695 7.830559 4.340164 5.271246 2.516621 9.339683 2.513979 7.332710 0.000000 8.658745 5.484962 6.127586 6.275600 3.945506 7.627247 6.720945 3.442708 6.940949 3.446040 7.711069 2.182018 7.905630 2.182388 8.259972 1.095731 5.899073 6.076661 5.813843 8.166106 7.945099 6.532165 4.346572 6.950099 4.346974 8.250328 2.515132 8.572317 2.513418 9.146059 0.000000 0.4400892 0.3579438 0.2251331 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7764 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1039.51651181389 -1039.60807875204 -0.091566938150 -1039.75556770307 -0.147488951028 -1039.75507075190 0.000496951165 -1039.76164344142 -0.006572689520 -1039.76200224592 -0.000358804491 -1039.76202569543 -0.000023449513 -1039.76202786251 -0.000002167078 -1039.76237686745 -0.000349004947 -1039.76237764298 -0.000000775531 -1039.76237742128 0.000000221705 -1039.76237774443 -0.000000323153 -1039.76237775182 -0.000000007385 -1039.76237775238 -0.000000000564 -1039.76237775251 -0.000000000127 -1039.76237775252 -0.000000000014 -1039.76237775 16 1.036021953932e+03 -4.647469822222e+03 1.467272253196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99175862e-01 7.94756450e-01 3.86013813e-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 17 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 -0.007818860 -0.031483167 -0.016215435 0.000392911 -0.005020359 0.008387775 0.006171214 0.000320696 -0.001247035 0.002260947 -0.007552801 0.005605078 -0.004786779 -0.002875899 0.008231096 -0.003066227 0.021081156 0.013422322 0.001203217 0.000624931 0.002616151 0.000843386 -0.001238447 0.002808768 0.000399762 -0.002538929 -0.004957180 -0.003829016 0.000299580 -0.005309371 -0.001059928 0.007440849 0.007884640 0.008537280 -0.001216111 0.006779896 -0.004858397 0.000396126 -0.009474531 0.000537305 0.003473432 -0.009386156 -0.007008746 0.007207938 -0.001707904 0.009489971 0.003433501 -0.001999598 0.001922874 0.002210157 -0.008647531 -0.001380796 -0.000857880 0.002535044 -0.003246542 0.001255123 0.001558253 0.004061434 -0.001605245 0.000317404 0.001636404 0.001279973 -0.001692331 0.003155483 -0.001321223 0.004467404 -0.002145234 -0.002573950 0.005085495 -0.000526122 -0.002982461 -0.003032304 -0.003146872 0.001219467 -0.002423758 -0.001077890 0.003283439 0.003427398 0.003956383 -0.000277358 0.003136796 -0.002583610 0.000242263 -0.004024873 0.000921434 0.002112904 -0.004272469 -0.003879647 0.003704282 -0.000728660 0.004924661 0.001958011 -0.001144386 0.031483167 0.006068710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.76999283389 -1039.77017650983 -0.000183675932 -1039.77017693056 -0.000000420731 -1039.77053190908 -0.000354978522 -1039.77053180450 0.000000104578 -1039.77053259337 -0.000000788866 -1039.77053305422 -0.000000460853 -1039.77053310130 -0.000000047077 -1039.77053310173 -0.000000000435 -1039.77053310191 -0.000000000178 -1039.77053310192 -0.000000000013 -1039.77053310 11 1.035290410956e+03 -4.610433258207e+03 1.449185001866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -100.679326 -9.952071 -9.926619 -9.921841 -9.919797 -9.912140 -9.911778 -9.911504 -9.910898 -9.910401 -9.909272 -9.909077 -9.908060 -9.907854 -9.907464 -9.904851 -9.158030 -6.983649 -6.970247 -6.970067 -0.793842 -0.776162 -0.766343 -0.730502 -0.680357 -0.678139 -0.674204 -0.669536 -0.609410 -0.559521 -0.553697 -0.543822 -0.539520 -0.513270 -0.470819 -0.460122 -0.434141 -0.414826 -0.413755 -0.411533 -0.399266 -0.387229 -0.380597 -0.377402 -0.374280 -0.361581 -0.348753 -0.332512 -0.326944 -0.325181 -0.316081 -0.308128 -0.300244 -0.297088 -0.290949 -0.249099 -0.246048 -0.232064 -0.228997 -0.226195 -0.217284 -0.048744 -0.044904 -0.040152 -0.036288 -0.018914 0.077227 0.080515 0.086954 0.091336 0.096589 0.103883 0.110822 0.124974 0.130138 0.133339 0.134989 0.140360 0.151290 0.154982 0.163747 0.166942 0.177983 0.179369 0.192027 0.199781 0.204036 0.218379 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217.569690 137.017126 15.957983 15.956881 15.955104 15.955082 15.955644 15.955663 15.956832 15.956216 15.954520 15.954667 15.955804 15.955496 15.954989 15.956280 15.954350 21.398305 20.479883 20.497295 20.497552 1.456607 1.492294 2.116748 1.775342 1.613393 1.615511 1.639621 1.893060 1.750524 1.452620 1.419579 1.471109 1.525926 1.353444 0.972874 1.033863 1.115264 1.239755 1.311530 1.299892 1.336107 1.304148 1.304592 1.197986 1.220939 1.289864 1.528383 1.363748 1.138139 1.092122 1.163271 1.364541 1.435696 1.367492 1.439665 2.181275 2.257452 1.164090 1.206313 1.271486 1.243269 1.410858 1.426440 1.405850 1.525937 2.292084 1.261353 1.247226 1.144645 1.594222 1.157101 1.187144 1.326281 1.147732 1.129485 1.163598 1.205661 1.203035 1.352597 1.265128 1.246948 1.293524 1.267156 1.303689 1.310121 1.403963 1.316963 1.173261 1.176497 1.190150 1.145759 1.338322 1.156792 1.198917 1.295020 1.320829 1.303848 1.432043 1.546114 1.393813 1.368942 1.767815 1.531224 1.549818 1.513134 1.911635 1.603525 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30 31 Cl 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 -0.027263 -0.382769 -0.397980 0.483629 0.533171 -0.649307 -0.426082 -0.472613 -0.408362 -0.381181 -0.229489 -0.225159 -0.266799 -0.244691 -0.247680 -0.248666 0.199886 0.227452 0.252892 0.289587 0.262420 0.239635 0.237533 0.246928 0.250804 0.229235 0.228564 0.231366 0.228450 0.233853 0.232638 0.00000 -9.91214 -9.91178 -9.91150 -9.91090 -9.91040 -9.90927 -9.90908 -9.90806 -9.90785 -9.90746 -9.90485 -9.15803 -6.98365 -6.97025 -6.97007 -0.79384 -0.77616 -0.76634 -0.73050 -0.68036 -0.67814 -0.67420 -0.66954 -0.60941 -0.55952 -0.55370 -0.54382 -0.53952 -0.51327 -0.47082 -0.46012 -0.43414 -0.41483 -0.41375 -0.41153 -0.39927 -0.38723 -0.38060 -0.37740 -0.37428 -0.36158 -0.34875 -0.33251 -0.32694 -0.32518 -0.31608 -0.30813 -0.30024 -0.29709 -0.29095 -0.24910 -0.24605 -0.23206 -0.22900 -0.22620 -0.21728 -0.04874 -0.04490 -0.04015 -0.03629 -0.01891 0.07723 0.08052 0.08695 0.09134 0.09659 0.10388 0.11082 0.12497 0.13014 0.13334 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-0.08482 -0.00122 -0.02807 -0.03334 0.00400 0.01323 -0.06236 -0.03921 -0.02897 -0.00035 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22405 0.97396 1.01221 1.08048 0.92779 1.80262 1.78626 1.79863 0.22787 0.22911 0.22819 0.91555 0.70788 0.86501 0.98969 0.66245 0.89998 1.17429 0.81394 0.71530 0.71483 0.86459 0.85697 0.91442 0.04021 0.06984 0.19551 1.17430 0.81416 0.72540 0.62366 0.88353 0.86113 0.91595 0.09706 0.11745 0.17566 1.17441 0.81391 0.75173 0.43631 0.83358 0.85471 0.88812 0.00449 -0.03649 -0.17782 1.17443 0.81388 0.75533 0.40922 0.88758 0.81114 0.87079 -0.14162 0.06875 -0.14001 1.17446 0.81409 0.73161 0.79724 0.94350 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0.51617 0.25836 0.51611 0.25593 0.51605 0.25916 0.51568 0.25401 0.51584 0.25534 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 Cl 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 -0.075540 -0.359906 -0.388289 0.457045 0.490514 -0.609319 -0.413842 -0.443895 -0.411850 -0.379659 -0.229289 -0.226600 -0.250059 -0.231224 -0.242605 -0.243766 0.203002 0.230702 0.249611 0.290617 0.259602 0.234558 0.229908 0.243774 0.252416 0.226756 0.225465 0.227960 0.224790 0.230305 0.228819 0.00000 2.02944641e-01 9.56488411e-01 3.72611807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5158 2.4312 0.9471 2.6596 -96.3324 -114.8828 -94.7256 -7.5261 1.6186 -5.1617 5.6478 -12.9025 7.2547 -7.5261 1.6186 -5.1617 72.0862 179.0909 11.1260 21.3811 65.6588 -3.3931 10.9577 37.9436 18.6632 -7.6919 -3086.6283 -3082.1694 -539.1196 -152.2143 40.6888 -291.7226 -48.4647 -3.9665 -46.6181 -1012.0040 -612.1964 -529.4979 -67.1172 -41.2660 -42.2810 0 -1039.7705331 9.009E-9 1.693E-5 4.1990194,-9.5927015,5.3936821,-5.5954888,1.203356,-3.8376207 C01 [X(C15H15Cl1)] 0.2029446 0.9564884 0.3726118 @ -0.000002478 -0.000046799 -0.000030422 -0.000031659 0.000010089 -0.000023828 0.000024559 0.000008911 -0.000019098 0.000028372 0.000023593 0.000076033 0.000005228 -0.000000451 -0.000031035 -0.000033447 0.000029837 0.000049127 -0.000004121 -0.000034889 0.000005174 0.000001814 -0.000015396 0.000015383 -0.000009300 0.000003172 -0.000039620 -0.000010272 0.000011026 -0.000001210 -0.000018887 0.000016088 -0.000013264 0.000008142 0.000003640 -0.000002218 0.000013482 -0.000016629 -0.000000326 0.000009389 -0.000004933 -0.000001964 0.000001367 0.000010966 0.000023259 -0.000003398 0.000004042 -0.000004420 0.000010384 0.000000318 0.000010499 -0.000003022 0.000000482 0.000002927 -0.000001861 -0.000002484 -0.000006731 0.000003609 0.000006981 -0.000015099 0.000008619 -0.000004851 -0.000009288 -0.000007267 -0.000003084 -0.000006468 0.000002141 0.000004687 -0.000015520 -0.000009446 -0.000000195 0.000013216 0.000023530 0.000002739 0.000002188 0.000000912 -0.000008338 0.000004659 -0.000003816 0.000001225 -0.000007326 0.000000273 0.000005223 0.000009244 -0.000004042 0.000001269 0.000007016 0.000006436 -0.000003658 0.000007392 -0.000005241 -0.000002578 0.000001722 215.61349999999993 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000190135 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.61349999999993 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18931.inp" -scrdir="/scratch/" chk=000190135-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190135 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 35 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 34.9688527 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 3 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 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| 0.000311 0.000065 0.055939 0.020701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.693333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.1873063058 198 456 198 61 61 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 31 31 31 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 0 215.61349999999993 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253875 0.000000 2.815917 1.562625 0.000000 4.894293 1.535058 2.604886 0.000000 5.323257 1.540747 2.523522 2.558172 0.000000 1.896010 2.566197 1.529272 3.132887 3.894204 0.000000 6.071444 2.542921 3.862520 1.419276 3.317020 4.216672 0.000000 5.939796 2.557236 3.343330 3.785073 1.418492 4.640331 4.298020 0.000000 4.842098 2.596823 3.038664 1.418512 3.486946 3.394053 2.434651 4.856242 0.000000 6.070642 2.586153 3.365301 3.018960 1.417557 4.786271 3.789489 2.438383 3.500946 0.000000 7.004670 3.855062 5.034511 2.466149 4.574286 5.227155 1.411470 5.622109 2.820427 4.760457 0.000000 7.103222 3.865682 4.563143 4.957507 2.463422 5.950698 5.403568 1.412674 5.914510 2.823285 6.626213 0.000000 5.967785 3.890976 4.432684 2.464070 4.700039 4.587298 2.814783 6.061793 1.414188 4.534287 2.440934 7.051585 0.000000 7.211203 3.882660 4.576826 4.397950 2.459153 6.063558 5.007048 2.816395 4.860163 1.413046 5.911086 2.442332 5.788014 0.000000 6.964834 4.389229 5.270703 2.855378 5.152143 5.386885 2.448335 6.391017 2.452090 5.081696 1.414704 7.367498 1.412846 6.263184 0.000000 7.673775 4.389326 5.075476 5.210141 2.849778 6.565160 5.706881 2.448339 5.920909 2.452613 6.756464 1.413899 6.940096 1.414055 7.317338 0.000000 4.495540 1.110308 2.161109 2.143837 2.142272 2.739898 2.641270 2.614278 3.409192 3.426220 4.029819 4.015647 4.571472 4.585004 4.824910 4.825543 0.000000 2.978187 2.206113 1.105360 2.880594 2.817659 2.172933 4.277795 3.830791 2.840144 3.188776 5.287175 4.851998 4.206801 4.359286 5.264069 5.074271 3.089473 0.000000 2.962768 2.179860 1.104991 3.530574 2.658363 2.162431 4.679807 3.022348 4.097510 3.624982 5.950121 4.144911 5.503517 4.600843 6.299621 4.821308 2.498741 1.768931 0.000000 2.427097 2.892278 2.207404 2.880836 4.330581 1.099088 3.899409 5.287791 2.823125 5.045754 4.664322 6.603633 3.806911 6.409591 4.630896 7.088592 3.173719 2.550498 3.102673 0.000000 2.427574 2.859103 2.199537 3.534854 4.207854 1.101310 4.338238 4.703232 4.102660 5.318381 5.413958 6.070669 5.226349 6.558006 5.799518 6.883417 2.579084 3.105812 2.526137 1.805329 0.000000 6.459568 2.720071 4.172368 2.176256 3.313019 4.567442 1.097402 3.955649 3.429590 4.027657 2.174632 5.047652 3.912162 5.103655 3.440345 5.545580 2.422634 4.781443 4.792632 4.453396 4.457470 0.000000 5.755794 2.744975 3.421475 4.086486 2.179161 4.465810 4.496580 1.097960 5.282906 3.434353 5.884777 2.175811 6.508036 3.914344 6.768355 3.440580 2.370941 4.162982 2.962418 5.215444 4.280475 3.987573 0.000000 4.227936 2.827621 2.715894 2.186007 3.631482 3.124682 3.435786 4.996100 1.096533 3.551756 3.916805 6.003102 2.168548 4.863308 3.437002 5.952440 3.776908 2.170807 3.742170 2.636943 4.049479 4.345645 5.460757 0.000000 6.008727 2.796481 3.471385 2.722234 2.178644 4.743036 3.583100 3.433639 2.784890 1.095702 4.314582 3.918793 3.677101 2.175335 4.358894 3.442187 3.789990 3.066101 4.000771 4.779028 5.421528 4.104808 4.342793 2.808864 0.000000 7.954098 4.718535 5.987860 3.454620 5.345270 6.141175 2.175963 6.240637 3.916298 5.564419 1.095893 7.182412 3.436300 6.602288 2.180584 7.348051 4.719029 6.319951 6.845998 5.601725 6.196530 2.500450 6.438103 5.012696 5.206801 0.000000 7.746353 4.733668 5.364780 5.901565 3.452815 6.672166 6.259993 2.177239 6.932697 3.919242 7.508180 1.095985 8.080594 3.437745 8.340020 2.180112 4.698068 5.746410 4.798756 7.409415 6.664629 5.770011 2.501581 7.028830 5.014715 7.987279 0.000000 6.270127 4.770679 5.070394 3.451970 5.536247 5.150677 3.910733 6.934939 2.176184 5.217653 3.436458 7.870777 1.095976 6.405666 2.178637 7.647052 5.528311 4.656155 6.144821 4.294628 5.902350 5.008119 7.429716 2.487242 4.247883 4.345725 8.926746 0.000000 7.923582 4.759830 5.387051 5.052798 3.448417 6.852335 5.644434 3.912416 5.278973 2.175739 6.359179 3.436854 6.037359 1.096041 6.541700 2.178836 5.549834 4.996141 5.489775 7.101632 7.442678 5.858351 5.010363 5.233102 2.499642 7.041820 4.345759 6.518584 0.000000 7.889292 5.484808 6.337220 3.951055 6.209344 6.379944 3.442826 7.440447 3.445947 6.047838 2.183368 8.368026 2.181501 7.155799 1.095680 8.247604 5.897248 6.283631 7.379363 5.550181 6.786845 4.346696 7.830560 4.340165 5.271247 2.516621 9.339683 2.513979 7.332710 0.000000 8.658745 5.484962 6.127586 6.275600 3.945506 7.627247 6.720945 3.442709 6.940949 3.446040 7.711069 2.182018 7.905630 2.182388 8.259972 1.095731 5.899073 6.076661 5.813844 8.166107 7.945100 6.532166 4.346573 6.950099 4.346975 8.250327 2.515132 8.572318 2.513418 9.146060 0.000000 C15H15Cl 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 0 215.61349999999993 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31ClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4400892 0.3579439 0.2251332 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= 8515 NPrTT= 42575 LenC2= 7764 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1039.54228437295 -1039.62534879654 -0.083064423591 -1039.76195140468 -0.136602608143 -1039.76305638202 -0.001104977346 -1039.77015778381 -0.007101401785 -1039.77040814323 -0.000250359418 -1039.77044742821 -0.000039284977 -1039.77045015811 -0.000002729900 -1039.77046006380 -0.000009905696 -1039.77046022374 -0.000000159933 -1039.77046015357 0.000000070168 -1039.77046039948 -0.000000245915 -1039.77046040762 -0.000000008139 -1039.77046040788 -0.000000000261 -1039.77046040797 -0.000000000088 -1039.77046040797 0.000000000003 -1039.77046041 16 1.035290713650e+03 -4.610433607378e+03 1.449185127014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023932. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 2.64D+02 8.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 4.90D+01 1.07D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 2.01D-01 5.48D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 4.25D-05 6.75D-04. 60 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 1.54D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 1.95D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 8.92D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.312 -16.987 170.079 10.296 -7.333 138.889 289.050 -33.390 293.601 34.559 -24.368 294.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1988.900S 2017-10-23T17:29:18.000+02:00 -100.67933 -9.95207 -9.92661 -9.92184 -9.91979 -9.91213 -9.91177 -9.91150 -9.91090 -9.91039 -9.90927 -9.90907 -9.90805 -9.90785 -9.90745 -9.90484 -9.15804 -6.98366 -6.97025 -6.97008 -0.79384 -0.77615 -0.76634 -0.73050 -0.68036 -0.67814 -0.67420 -0.66953 -0.60941 -0.55952 -0.55370 -0.54382 -0.53952 -0.51327 -0.47081 -0.46012 -0.43414 -0.41483 -0.41375 -0.41153 -0.39927 -0.38723 -0.38060 -0.37740 -0.37428 -0.36158 -0.34875 -0.33251 -0.32694 -0.32518 -0.31608 -0.30813 -0.30024 -0.29709 -0.29095 -0.24909 -0.24605 -0.23206 -0.22900 -0.22620 -0.21729 -0.04874 -0.04490 -0.04015 -0.03629 -0.01891 0.07723 0.08052 0.08696 0.09134 0.09660 0.10389 0.11082 0.12498 0.13015 0.13334 0.13499 0.14036 0.15129 0.15499 0.16374 0.16693 0.17799 0.17937 0.19202 0.19979 0.20404 0.21837 0.22716 0.23008 0.23438 0.24900 0.25509 0.26654 0.27063 0.27943 0.28742 0.29097 0.29899 0.30547 0.31509 0.31904 0.33363 0.33704 0.34531 0.34871 0.35900 0.36410 0.36562 0.36969 0.37670 0.38438 0.38644 0.39463 0.39784 0.41037 0.42058 0.42899 0.43273 0.43827 0.44488 0.45216 0.46406 0.47595 0.48319 0.49194 0.50966 0.52659 0.54225 0.54531 0.56027 0.56809 0.59153 0.61486 0.61696 0.62631 0.63837 0.64461 0.65556 0.66847 0.68794 0.69247 0.71973 0.73117 0.73827 0.75499 0.76710 0.82605 0.87111 0.87379 0.90226 0.91275 0.92273 0.92661 0.94379 0.96559 0.98431 0.98764 1.01812 1.03025 1.03608 1.07511 1.07643 1.09799 1.11098 1.13738 1.15512 1.17599 1.19493 1.20581 1.24193 1.27117 1.34133 1.34747 1.37010 1.44778 1.50213 1.53083 5.91269 5.91650 5.93503 8.69191 22.29100 22.37825 22.50638 22.54841 22.54957 22.55562 22.57095 22.63094 22.64615 22.66655 22.68001 22.68791 22.70991 22.77252 22.78480 217.56968 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 Cl 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 -0.075538 -0.360024 -0.388437 0.457202 0.490762 -0.609259 -0.413832 -0.443924 -0.411871 -0.379833 -0.229323 -0.226513 -0.250046 -0.231254 -0.242659 -0.243815 0.203020 0.230727 0.249672 0.290622 0.259579 0.234533 0.229946 0.243772 0.252400 0.226759 0.225437 0.227936 0.224799 0.230328 0.228833 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 Cl C C C C C C C C C C C C C C C -0.075538 -0.157004 0.091962 0.457202 0.490762 -0.059057 -0.179299 -0.213979 -0.168099 -0.127433 -0.002565 -0.001075 -0.022110 -0.006455 -0.012331 -0.014982 0.00000 5.74708766e-01 8.06609178e-01 3.37998436e-01 1.78312176e+02 -1.69871207e+01 1.70079230e+02 1.02960599e+01 -7.33288558e+00 1.38888507e+02 -9.7206 0.0004 0.0010 0.0010 3.2512 6.7148 20.8684 34.8788 49.6592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3612 34.7511 49.6367 58.7786 71.7630 117.3805 188.8765 220.4579 231.4416 238.1263 280.6541 292.0859 402.4826 403.6756 443.7183 476.3775 550.4952 579.4694 612.6861 616.5398 626.9942 680.0225 704.7959 707.1604 742.1537 763.1780 774.2385 813.4072 846.3096 852.3746 857.5251 918.1209 928.4586 975.9451 980.2032 984.1895 990.2808 992.6645 994.6220 997.2417 1020.7318 1027.4252 1035.0608 1066.5839 1081.3785 1084.2635 1131.2528 1171.6592 1173.6031 1184.5148 1189.0406 1193.4111 1204.1378 1235.5156 1266.9440 1276.0965 1310.0481 1327.0990 1338.0302 1348.3320 1379.1452 1386.5031 1437.9199 1441.9090 1462.4083 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