Gaussian 09 GINC-KIMIK2071 CBGUSER 000258800 EM64L-G09RevD.01 21-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 275.04659999999984 0 1 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14367.inp" -scrdir="/scratch/" chk=000258800.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 000258800 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 18 18 17 18 13 14 13 15 29 14 16 30 9 10 13 19 11 12 14 20 11 21 22 12 23 24 25 26 27 28 17 31 32 18 33 34 35 36 37 38 1.7949 1.7947 1.2196 1.2196 1.4054 1.4784 1.017 1.4034 1.4778 1.0165 1.5409 1.5401 1.5316 1.12 1.539 1.5397 1.5295 1.118 1.5338 1.1061 1.1099 1.5314 1.1064 1.109 1.1048 1.115 1.1109 1.1072 1.5271 1.1219 1.1145 1.5271 1.122 1.1146 1.1082 1.1057 1.1078 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 21 7 7 7 12 12 23 8 8 8 9 9 25 8 8 8 10 10 27 3 3 5 4 4 6 5 5 5 17 17 31 6 6 6 18 18 33 1 1 1 15 15 35 2 2 2 16 16 37 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 29 29 16 30 30 10 13 19 13 19 19 12 14 20 14 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 7 7 6 8 8 17 31 32 31 32 32 18 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 119.8842 121.3401 115.419 120.161 121.6086 115.7188 110.3482 110.0909 108.2218 111.3488 108.9271 107.8086 110.652 109.6216 109.3113 109.098 108.6324 109.5047 112.1068 109.1815 109.4821 110.3435 108.9782 106.5929 112.0105 111.0206 108.6742 109.6709 109.7338 105.5165 111.2007 110.9215 109.9219 109.8395 108.6876 106.1192 111.0197 109.4134 110.0127 110.636 110.3727 105.2289 119.8165 125.0244 115.0083 120.2091 124.7402 114.9851 111.8841 109.0567 108.4735 109.3586 110.8105 107.1261 111.8376 109.0596 108.5837 109.3458 110.7668 107.1185 109.0163 107.5378 107.7005 112.2273 111.8348 108.3363 109.0452 107.5381 107.6913 112.1842 111.8008 108.3957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 29 13 13 13 29 29 29 16 16 30 30 14 14 14 30 30 30 10 10 10 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 10 10 19 19 12 12 12 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 12 12 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 7 3 7 17 31 32 17 31 32 4 8 4 8 18 33 34 18 33 34 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 4 6 4 6 4 6 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 -10.5611 173.681 -168.9309 15.3112 -95.3512 25.759 142.1107 64.2485 -174.6413 -58.2896 -8.3805 174.4277 -169.6343 13.174 -97.4357 23.6304 140.0355 64.8785 -174.0554 -57.6503 -54.2775 68.3106 -175.3438 69.0266 -168.3853 -52.0397 -173.3758 -50.7877 65.558 54.7102 177.6875 -66.6931 -67.8594 55.1178 170.7373 173.3788 -63.6439 51.9755 -3.1992 172.3059 119.5184 -64.9765 -121.0525 54.4526 -55.7663 -178.3142 64.6397 -176.1363 61.3158 -55.7303 63.8288 -58.7191 -175.7652 56.148 -66.2456 178.6185 176.8301 54.4365 -60.6995 -63.8546 173.7518 58.6158 105.5024 -77.4511 -15.8085 161.238 -134.5809 42.4657 55.4367 178.607 -65.6955 -66.4899 56.6804 172.3779 176.7931 -60.0366 55.6609 -56.2211 65.4605 -178.4827 -179.9587 -58.2771 57.7798 64.5702 -173.7482 -57.6913 -63.7677 55.2549 177.2501 175.2969 -65.6805 56.3147 57.4285 176.4511 -61.5537 -63.9866 55.0285 177.0448 175.1132 -65.8716 56.1447 57.288 176.3032 -61.6805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 12246 NPrTT= 59776 LenC2= 10484 LenP2D= 32739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.57D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00104 0.00139 0.00284 0.00471 0.00514 0.00532 0.00559 0.00740 0.00942 0.01070 0.01683 0.01814 0.01962 0.02119 0.03170 0.03553 0.03835 0.03935 0.04074 0.04205 0.04334 0.04426 0.04561 0.04758 0.04826 0.05015 0.05280 0.05366 0.05401 0.05467 0.05482 0.05507 0.05709 0.05869 0.05968 0.06054 0.07434 0.08032 0.08165 0.08250 0.08362 0.08648 0.09096 0.09488 0.09519 0.12175 0.12849 0.13041 0.13667 0.15054 0.15467 0.15811 0.15997 0.16036 0.16129 0.16705 0.17202 0.18762 0.20065 0.20833 0.21712 0.21963 0.22510 0.22912 0.23221 0.24524 0.25125 0.25927 0.26332 0.26882 0.27218 0.27443 0.28092 0.28811 0.29112 0.29379 0.29550 0.30423 0.30735 0.31380 0.31572 0.31769 0.31847 0.32015 0.32268 0.32350 0.32616 0.32729 0.32794 0.32828 0.32896 0.32916 0.33008 0.33058 0.33106 0.33115 0.33222 0.34204 0.35059 0.36646 0.37799 0.43524 0.44970 0.45159 0.45980 0.80926 0.95386 RFO step: Lambda=-5.45829464D-08. 1 2 3 0.00180247 0.00000234 0.00000000 0.00000154 0.00000024 0.00000024 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 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 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 3.60069 3.59857 2.40288 2.40214 2.61915 2.76894 1.92929 2.62452 2.76860 1.93151 2.93414 2.93453 2.92689 2.09910 2.94333 2.93442 2.89800 2.10065 2.91945 2.09549 2.08533 2.92319 2.09620 2.09551 2.09226 2.09061 2.09028 2.09198 2.88816 2.09235 2.09044 2.88685 2.09315 2.09078 2.07759 2.07865 2.07739 2.07865 2.12936 2.09721 2.05070 2.13414 2.09121 2.05621 1.91393 1.90958 1.88470 2.02341 1.89327 1.83302 1.93314 1.90710 1.89201 1.91729 1.89838 1.91571 1.94808 1.89620 1.90149 1.92128 1.91138 1.88417 1.96569 1.95542 1.87329 1.92527 1.90402 1.83403 1.95558 1.91653 1.89636 1.91580 1.91182 1.86546 1.94606 1.88275 1.91656 1.93929 1.91551 1.86153 2.11842 2.12217 2.04186 2.12809 2.13330 2.02168 1.96370 1.85673 1.93078 1.90170 1.91754 1.89094 1.96980 1.85449 1.93069 1.90187 1.91634 1.88783 1.91681 1.83336 1.83245 1.96643 1.95868 1.94672 1.91975 1.83556 1.83254 1.96488 1.95747 1.94476 -0.05825 3.12382 -3.08018 0.10189 -1.99118 0.08990 2.13997 1.03379 3.11487 -1.11824 -0.03217 3.09286 -3.11128 0.01376 -2.02947 0.05386 2.09889 1.05082 3.13416 -1.10400 -0.97172 1.15001 -3.08461 1.26561 -2.89584 -0.84727 -3.03158 -0.90985 1.13871 0.97103 -3.12951 -1.12485 -1.20161 0.98103 2.98570 3.02556 -1.07499 0.92968 0.58516 -2.59701 2.76003 -0.42213 -1.43407 1.66696 -0.94590 -3.07966 1.16888 -3.06034 1.08908 -0.94556 1.13559 -0.99818 -3.03282 0.92987 -1.20403 3.05686 3.03828 0.90437 -1.11792 -1.14778 3.00151 0.97922 1.20914 -1.91584 -0.91490 2.24331 -3.00147 0.15673 0.97926 3.11344 -1.12658 -1.12788 1.00630 3.04947 3.08638 -1.06263 0.98054 -0.96376 1.13725 -3.09136 3.12042 -1.06175 0.99282 1.11430 -3.06788 -1.01330 -1.10355 0.93355 -3.13478 3.12496 -1.12113 1.09373 1.05585 3.09295 -0.97538 -1.09867 0.94212 -3.13114 3.12881 -1.11359 1.09633 1.06408 3.10487 -0.96840 0.00004 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00007 0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00013 -0.00018 -0.00011 -0.00008 -0.00012 -0.00018 -0.00015 -0.00020 0.00047 0.00042 0.00049 0.00036 0.00032 0.00039 0.00037 0.00032 0.00040 0.00015 0.00012 0.00019 0.00016 0.00013 0.00020 0.00025 0.00022 0.00029 0.00032 0.00027 0.00007 0.00000 -0.00009 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00007 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00009 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00015 0.00012 -0.00028 -0.00007 0.00003 0.00009 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00003 -0.00007 0.00020 0.00011 -0.00012 -0.00004 -0.00008 0.00008 -0.00004 -0.00001 0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00013 0.00010 -0.00001 0.00003 0.00007 0.00006 -0.00007 -0.00010 0.00004 -0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00007 -0.00003 0.00006 -0.00010 0.00005 -0.00005 0.00000 0.00006 -0.00030 0.00018 0.00009 0.00003 0.00020 -0.00020 -0.00006 -0.00001 0.00009 0.00004 0.00006 -0.00013 -0.00005 -0.00015 -0.00015 0.00004 0.00017 0.00010 -0.00001 -0.00013 -0.00013 0.00008 0.00006 0.00010 -0.00020 -0.00042 -0.00004 -0.00025 -0.00165 -0.00168 -0.00176 -0.00179 -0.00181 -0.00190 0.00059 0.00088 -0.00047 -0.00019 -0.00278 -0.00278 -0.00289 -0.00173 -0.00173 -0.00184 0.00023 0.00028 0.00026 0.00018 0.00023 0.00021 0.00019 0.00024 0.00023 -0.00006 0.00008 0.00003 0.00003 0.00016 0.00012 -0.00003 0.00010 0.00006 0.00102 0.00125 0.00096 0.00119 0.00102 0.00124 -0.00003 0.00001 0.00003 0.00004 0.00008 0.00009 -0.00005 -0.00002 0.00000 0.00016 0.00023 0.00023 0.00029 0.00035 0.00036 0.00009 0.00016 0.00016 -0.00042 -0.00070 -0.00038 -0.00067 -0.00021 -0.00049 -0.00014 -0.00009 -0.00014 -0.00016 -0.00011 -0.00016 -0.00014 -0.00009 -0.00014 -0.00017 -0.00018 -0.00021 -0.00023 -0.00025 -0.00027 -0.00033 -0.00034 -0.00037 0.00084 0.00064 0.00095 0.00078 0.00058 0.00089 0.00089 0.00069 0.00100 0.00043 0.00030 0.00056 0.00046 0.00033 0.00059 0.00055 0.00043 0.00068 3.60101 3.59883 2.40295 2.40213 2.61906 2.76891 1.92932 2.62450 2.76861 1.93153 2.93417 2.93456 2.92682 2.09908 2.94333 2.93443 2.89805 2.10066 2.91943 2.09549 2.08534 2.92323 2.09618 2.09551 2.09226 2.09063 2.09028 2.09197 2.88812 2.09238 2.09047 2.88676 2.09316 2.09081 2.07758 2.07862 2.07738 2.07863 2.12951 2.09732 2.05042 2.13408 2.09124 2.05630 1.91392 1.90952 1.88472 2.02342 1.89330 1.83305 1.93307 1.90730 1.89212 1.91717 1.89833 1.91564 1.94816 1.89616 1.90148 1.92130 1.91132 1.88417 1.96570 1.95540 1.87316 1.92537 1.90401 1.83407 1.95565 1.91658 1.89629 1.91571 1.91186 1.86545 1.94601 1.88279 1.91658 1.93924 1.91558 1.86150 2.11848 2.12207 2.04191 2.12804 2.13330 2.02174 1.96341 1.85691 1.93086 1.90172 1.91774 1.89074 1.96974 1.85448 1.93078 1.90191 1.91640 1.88770 1.91676 1.83321 1.83230 1.96648 1.95885 1.94682 1.91973 1.83542 1.83241 1.96497 1.95753 1.94486 -0.05844 3.12341 -3.08021 0.10164 -1.99283 0.08823 2.13821 1.03200 3.11306 -1.12014 -0.03158 3.09374 -3.11175 0.01357 -2.03225 0.05108 2.09601 1.04909 3.13242 -1.10584 -0.97149 1.15029 -3.08435 1.26580 -2.89561 -0.84706 -3.03139 -0.90961 1.13894 0.97097 -3.12944 -1.12482 -1.20158 0.98120 2.98582 3.02553 -1.07488 0.92974 0.58618 -2.59576 2.76100 -0.42094 -1.43305 1.66820 -0.94593 -3.07965 1.16891 -3.06030 1.08916 -0.94547 1.13553 -0.99820 -3.03282 0.93003 -1.20381 3.05709 3.03856 0.90472 -1.11756 -1.14768 3.00166 0.97938 1.20872 -1.91655 -0.91528 2.24264 -3.00168 0.15624 0.97912 3.11334 -1.12671 -1.12805 1.00618 3.04931 3.08623 -1.06272 0.98040 -0.96393 1.13706 -3.09157 3.12019 -1.06200 0.99255 1.11397 -3.06822 -1.01367 -1.10271 0.93419 -3.13384 3.12574 -1.12055 1.09462 1.05674 3.09364 -0.97438 -1.09824 0.94242 -3.13058 3.12927 -1.11326 1.09692 1.06463 3.10529 -0.96772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.009200 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.904403e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 18 18 17 18 13 14 13 15 29 14 16 30 9 10 13 19 11 12 14 20 11 21 22 12 23 24 25 26 27 28 17 31 32 18 33 34 35 36 37 38 1.9054 1.9043 1.2716 1.2712 1.386 1.4653 1.0209 1.3888 1.4651 1.0221 1.5527 1.5529 1.5488 1.1108 1.5575 1.5528 1.5336 1.1116 1.5449 1.1089 1.1035 1.5469 1.1093 1.1089 1.1072 1.1063 1.1061 1.107 1.5283 1.1072 1.1062 1.5277 1.1076 1.1064 1.0994 1.1 1.0993 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 21 7 7 7 12 12 23 8 8 8 9 9 25 8 8 8 10 10 27 3 3 5 4 4 6 5 5 5 17 17 31 6 6 6 18 18 33 1 1 1 15 15 35 2 2 2 16 16 37 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 29 29 16 30 30 10 13 19 13 19 19 12 14 20 14 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 7 7 6 8 8 17 31 32 31 32 32 18 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 122.0036 120.161 117.4962 122.2775 119.8176 117.8122 109.66 109.4109 107.9854 115.933 108.4764 105.0244 110.7607 109.2688 108.4043 109.8526 108.769 109.7623 111.6167 108.644 108.9471 110.0814 109.5142 107.9548 112.6255 112.0374 107.3314 110.3096 109.0924 105.0823 112.0464 109.8088 108.6533 109.7675 109.5391 106.8831 111.5011 107.8734 109.811 111.113 109.7506 106.6579 121.3767 121.5915 116.9899 121.9303 122.2291 115.8335 112.512 106.383 110.6253 108.9592 109.8671 108.3427 112.8614 106.2543 110.6202 108.9694 109.7979 108.1645 109.8252 105.0439 104.9915 112.6684 112.2239 111.5389 109.9934 105.1697 104.9965 112.5796 112.1549 111.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 29 29 13 13 13 29 29 29 16 16 30 30 14 14 14 30 30 30 10 10 10 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 10 10 19 19 12 12 12 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 12 12 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 7 3 7 17 31 32 17 31 32 4 8 4 8 18 33 34 18 33 34 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 4 6 4 6 4 6 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 -3.3372 178.9818 -176.4811 5.8379 -114.0862 5.151 122.6114 59.2318 178.469 -64.0706 -1.8434 177.2077 -178.263 0.7882 -116.2801 3.0859 120.2577 60.2078 179.5739 -63.2543 -55.6754 65.8907 -176.735 72.5144 -165.9195 -48.5452 -173.6969 -52.1308 65.2435 55.6359 -179.308 -64.449 -68.847 56.2091 171.0681 173.3516 -61.5923 53.2667 33.5269 -148.7974 158.1383 -24.1861 -82.166 95.5096 -54.196 -176.4518 66.9718 -175.3443 62.3999 -54.1765 65.0643 -57.1915 -173.768 53.2777 -68.986 175.1453 174.0804 51.8167 -64.0519 -65.7627 171.9736 56.1049 69.2784 -109.7697 -52.4199 128.532 -171.9718 8.9801 56.1074 178.3868 -64.5482 -64.6229 57.6565 174.7215 176.8364 -60.8842 56.1808 -55.2193 65.1595 -177.1219 178.7871 -60.834 56.8846 63.8445 -175.7767 -58.0581 -63.2288 53.4884 -179.6099 179.0471 -64.2358 62.666 60.4959 177.2131 -55.8852 -62.949 53.9795 -179.4013 179.2676 -63.8039 62.8153 60.9672 177.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.04659999999984 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.929049 0.000000 4.887769 7.289369 0.000000 6.602888 4.912251 4.941753 0.000000 3.129704 9.131629 2.273114 5.857297 0.000000 8.444419 3.131559 5.772137 2.275888 7.042152 0.000000 5.102084 7.467391 2.444845 4.912245 2.478035 5.369786 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3.388432 3.616428 2.579255 1.552827 2.991766 1.546887 2.559656 0.000000 4.494656 8.921960 1.271552 4.878732 1.385994 6.140827 1.548842 3.810198 2.531439 2.629456 3.144425 3.244370 0.000000 6.111920 4.516209 5.398678 1.271156 5.252613 1.388837 4.401349 1.533558 3.907243 3.905703 2.520757 2.525963 4.863827 0.000000 2.818103 10.565168 2.829755 5.692999 1.465258 7.542276 3.884446 5.537012 4.963374 4.352263 5.175743 4.608068 2.494100 6.158146 0.000000 8.090180 2.819451 7.763658 2.848253 7.702616 1.465082 6.850042 3.862340 6.156890 6.280964 4.719951 4.881766 7.338487 2.499708 8.491240 0.000000 1.905402 10.343757 3.883193 5.168356 2.489513 7.266578 4.789592 5.647423 5.713705 4.938738 5.520434 4.726773 3.533464 5.898749 1.528348 8.002407 0.000000 9.350517 1.904279 8.390440 3.922661 8.696379 2.493838 7.658275 4.770583 6.705349 7.312511 5.271965 6.029814 8.152349 3.558839 9.462816 1.527653 9.043556 0.000000 5.980270 8.950336 2.876088 5.914465 3.001817 6.455417 1.110799 3.996081 2.170203 2.176845 3.502974 3.519527 2.127151 5.440921 4.329612 7.850154 5.457322 8.620672 0.000000 6.799246 4.948263 5.233955 3.342570 5.182645 2.529212 3.432677 1.111618 2.842811 2.841349 2.180577 2.181228 4.535560 2.177223 6.446820 3.993701 6.659295 4.804241 4.207413 0.000000 7.304798 6.860012 3.865724 5.111875 4.622664 4.920497 2.177449 2.860349 1.108886 2.808969 2.189244 3.398099 3.475787 4.275271 5.930907 6.329403 6.710191 6.815100 2.433219 2.681631 0.000000 6.951408 7.624303 2.478199 5.157127 4.028822 5.591440 2.177431 3.522129 1.103509 3.492435 2.177942 3.986924 2.662460 4.691983 5.053303 6.854415 5.924786 7.240986 2.522383 3.846203 1.789354 0.000000 4.386829 8.688533 4.159623 5.062627 2.700986 5.758455 2.221391 3.525636 3.522679 1.109263 4.000722 2.194192 2.899641 4.713305 4.069888 7.055558 4.675148 8.195295 2.554229 3.835259 3.818022 4.365007 0.000000 5.959597 7.567375 4.602021 5.014464 3.958137 5.011572 2.160339 2.827517 2.776733 1.108895 3.352670 2.178224 3.539810 4.255499 5.414275 6.436764 6.044157 7.410010 2.427513 2.654712 2.588272 3.783673 1.760753 0.000000 7.279035 5.180193 4.177118 3.467109 5.166967 3.353005 3.518941 2.195581 2.183933 3.973228 1.107175 3.518337 4.117915 2.780528 6.161331 4.497257 6.471134 4.735345 4.331991 2.494449 2.509912 2.519457 5.041614 4.171951 0.000000 5.668332 6.367589 2.917858 2.791193 3.688406 3.847908 2.839340 2.179934 2.180343 3.385748 1.106305 2.841968 2.832953 2.694859 4.505531 4.902275 4.719462 5.474109 3.855260 3.086676 3.099058 2.485203 4.253456 4.041071 1.777977 0.000000 3.745601 7.132734 3.927860 2.614644 2.852453 3.961200 2.888271 2.165436 3.429348 2.202055 2.846914 1.106126 2.985113 2.671055 3.837219 5.031161 3.728642 6.208492 3.905125 3.077786 4.099802 4.246607 2.555620 3.105898 3.849961 2.683122 0.000000 4.847642 6.659042 5.318964 3.296012 4.178985 3.624898 3.530653 2.191346 3.985223 2.185344 3.518479 1.107027 4.245734 2.801310 5.344345 4.795582 5.305748 6.094236 4.341623 2.488820 4.206396 5.026917 2.510198 2.498728 4.357496 3.856099 1.775121 0.000000 2.865293 9.526765 3.229452 5.019720 1.020935 6.431901 2.651369 4.256449 4.027663 2.494623 4.342619 2.984825 2.094082 5.139489 2.137897 7.557814 2.804415 8.677219 3.134285 4.973865 4.758566 4.539806 1.978111 3.518492 5.444274 4.080479 2.534565 3.563833 0.000000 8.009975 2.885214 6.938550 3.234879 6.962941 1.022112 5.527500 2.612413 4.740367 4.928626 3.592402 3.836875 6.399458 2.094109 8.041723 2.142089 7.921841 2.821845 6.379385 2.216155 4.619803 5.560587 5.826862 4.798157 3.366514 4.229772 4.423276 3.801524 6.768443 0.000000 3.806000 10.652456 2.313060 5.933744 2.070777 7.783456 4.056638 5.796126 4.895831 4.854841 5.143408 5.123263 2.516643 6.408539 1.107222 8.713599 2.159022 9.536042 4.467905 6.722213 5.923137 4.748461 4.767316 5.884178 6.016687 4.380583 4.385913 5.992352 2.988221 8.281009 0.000000 2.993926 11.570474 3.601620 6.707217 2.124294 8.511545 4.520265 6.440703 5.755497 4.927255 6.134494 5.377135 3.235776 7.137611 1.106215 9.488381 2.169949 10.506858 4.748890 7.284207 6.647832 5.833955 4.436236 5.927280 7.143300 5.542437 4.679379 6.018515 2.546300 8.974576 1.794591 0.000000 7.480566 3.807078 7.522473 2.331849 7.380651 2.069251 6.881099 4.041611 6.311942 6.359890 4.813168 4.878979 7.140757 2.519940 8.004347 1.107649 7.358348 2.158863 7.942154 4.449022 6.665527 6.955986 7.054075 6.696890 4.719700 4.746335 4.780480 4.850712 7.276400 2.990350 8.222484 9.012833 0.000000 8.483905 2.999698 8.614342 3.603201 8.339380 2.124213 7.505370 4.496094 6.922793 6.743707 5.564074 5.335684 8.075340 3.227647 9.161476 1.106393 8.621088 2.168588 8.474649 4.484376 7.009034 7.708045 7.434405 6.812931 5.415199 5.816071 5.551526 5.021399 8.075882 2.546253 9.484318 10.109355 1.793065 0.000000 2.434486 9.397295 3.760361 4.198947 2.746428 6.381324 4.628222 4.968585 5.300253 4.760238 4.844618 4.262179 3.478091 5.029694 2.199933 7.036202 1.099411 8.029415 5.465101 6.038028 6.320548 5.540260 4.717982 5.857864 5.721104 3.962683 3.197532 4.882627 3.086965 7.098581 2.558625 3.104755 6.353100 7.701174 0.000000 2.434092 11.214712 4.600872 5.999704 3.450028 8.188115 5.802049 6.681350 6.688670 6.028041 6.483652 5.812693 4.451501 6.835224 2.194878 8.822240 1.099972 9.821476 6.416847 7.715341 7.714401 6.798025 5.735857 7.132615 7.381989 5.608056 4.793223 6.372147 3.821128 8.893040 2.542267 2.512931 8.096671 9.451497 1.818408 0.000000 9.249202 2.435230 7.787642 3.812273 8.352144 2.754299 7.298228 4.618257 6.229109 7.174722 4.792582 5.979121 7.700069 3.518019 9.067779 2.198143 8.722667 1.099307 8.254054 4.760901 6.412362 6.622574 8.112916 7.337449 4.130370 4.913356 6.098169 6.241098 8.458332 3.113197 9.021705 10.140806 2.554217 3.103082 7.691416 9.469447 0.000000 9.985492 2.433159 9.308400 4.638799 9.572375 3.452431 8.679414 5.783451 7.759890 8.307016 6.297155 6.963947 9.095068 4.472712 10.251448 2.193412 9.712395 1.099977 9.665129 5.859886 7.904782 8.271597 9.147989 8.438861 5.773867 6.407298 7.059944 6.969176 9.549537 3.835013 10.325630 11.300716 2.541979 2.507820 8.671128 10.425009 1.817112 0.000000 0.5401608 0.1310652 0.1158647 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 59776 LenC2= 10442 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.74D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1647.88171324086 -1647.78542124631 0.096291994545 -1648.11870551796 -0.333284271646 -1648.16220495942 -0.043499441464 -1648.26501232330 -0.102807363872 -1648.26582444686 -0.000812123562 -1648.26610762477 -0.000283177907 -1648.26615276164 -0.000045136877 -1648.26616145385 -0.000008692207 -1648.26626451428 -0.000103060435 -1648.26626490611 -0.000000391823 -1648.26626485063 0.000000055478 -1648.26626494610 -0.000000095471 -1648.26626495536 -0.000000009257 -1648.26626495608 -0.000000000721 -1648.26626495614 -0.000000000064 -1648.26626495617 -0.000000000032 -1648.26626496 17 1.642725301516e+03 -7.084725955522e+03 2.194060240675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43943520e-01 3.31986306e-01 6.75712214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015757155 -0.021327675 0.027389150 -0.016070488 0.034476087 0.004062904 -0.030958310 0.014236364 -0.061168146 0.022718858 -0.056508218 -0.033579340 -0.003052709 -0.002997100 -0.010589050 -0.001906505 -0.008657014 -0.008113284 0.001996191 0.009238140 0.005369344 -0.001081575 -0.005238163 0.002618874 0.001241874 0.009793607 -0.003879792 0.004246104 -0.003972729 0.009010465 -0.001148395 0.003170074 -0.009969269 0.001224589 -0.006270715 -0.000786031 0.040915551 -0.009617256 0.051385070 -0.029449397 0.048424004 0.035410242 0.001222134 0.013347510 -0.004657514 0.002599008 -0.010419156 0.007629902 -0.015548920 0.009203132 -0.028767174 0.011472466 -0.029008221 -0.013913953 -0.002105678 -0.004931851 -0.003936938 0.000204518 -0.000747848 -0.004339141 -0.000531521 -0.000802792 0.002295649 -0.000114509 -0.002139730 0.001338656 0.000991249 -0.000769921 0.000085453 -0.000868031 0.000713622 -0.000216770 -0.001938606 0.001396019 0.001205976 -0.001711941 0.000796996 0.006400251 -0.001870697 0.001939354 0.001579040 0.000034011 0.001087840 0.000238687 0.000154048 0.001520717 0.005898483 0.001706413 0.004536546 0.004364665 0.000551714 -0.004308871 0.010888331 -0.004364956 -0.003729753 -0.000980284 0.000493644 0.011456590 0.002682912 0.002585686 0.001385324 -0.004969094 0.003777027 0.003631258 0.000635476 0.000201423 0.001972205 0.002240387 -0.002127315 -0.001645774 0.004512753 0.000755885 0.000767395 0.002623111 0.061168146 0.015005936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1648.28544684323 -1648.28578214618 -0.000335302948 -1648.28578116021 0.000000985970 -1648.28578382442 -0.000002664208 -1648.28580629809 -0.000022473666 -1648.28580565325 0.000000644831 -1648.28580674959 -0.000001096330 -1648.28580696552 -0.000000215935 -1648.28580702303 -0.000000057513 -1648.28580702354 -0.000000000510 -1648.28580702362 -0.000000000077 -1648.28580702361 0.000000000015 -1648.28580702360 0.000000000007 -1648.28580702 13 1.642075321565e+03 -7.042681645295e+03 2.173367367145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696940 -100.691595 -18.733742 -18.730004 -14.033861 -14.028675 -10.001165 -9.999166 -9.969364 -9.963251 -9.953424 -9.948822 -9.917628 -9.917575 -9.909583 -9.899714 -9.895138 -9.893957 -9.175614 -9.170242 -7.001099 -6.995698 -6.988083 -6.987566 -6.982748 -6.982199 -0.947260 -0.944496 -0.852962 -0.849263 -0.776560 -0.771985 -0.763636 -0.708484 -0.684288 -0.677099 -0.671153 -0.604707 -0.585160 -0.564158 -0.555183 -0.542316 -0.533304 -0.510059 -0.472610 -0.460948 -0.446706 -0.434469 -0.427954 -0.416794 -0.413422 -0.403725 -0.398187 -0.390353 -0.383122 -0.374705 -0.368042 -0.362054 -0.357669 -0.350478 -0.340850 -0.335363 -0.330358 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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 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|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 0.74383 1.22404 0.97386 1.01266 1.07942 0.93131 1.80294 1.79190 1.79258 0.22793 0.22868 0.22856 0.91891 0.77925 0.78889 0.99077 0.78719 0.78054 0.74383 1.22404 0.97386 1.01268 1.07924 0.93155 1.79640 1.79812 1.79292 0.22834 0.22827 0.22855 0.83645 0.85791 0.79311 0.87144 0.89751 0.78739 1.13251 0.85920 0.97067 0.85917 1.16911 1.13430 1.07800 0.42516 0.36442 0.28947 1.13251 0.85920 0.97193 0.85310 1.25331 1.08167 1.04537 0.43463 0.34891 0.29606 1.15915 0.83116 0.82408 0.70897 1.07300 1.02643 1.01522 0.28766 0.20904 0.22180 1.15918 0.83116 0.82626 0.70480 0.96679 1.08066 1.06160 0.10129 0.33161 0.29984 1.17432 0.81407 0.72113 0.61282 0.87105 0.88780 0.86623 0.08054 0.07288 0.06892 1.17431 0.81405 0.72247 0.60863 0.88098 0.86722 0.87930 0.10457 0.04105 0.07852 1.17429 0.81422 0.72166 0.65057 0.85459 0.89403 0.91081 0.08594 0.16653 0.16271 1.17429 0.81420 0.71937 0.66058 0.89494 0.87268 0.88984 0.16619 0.09985 0.17621 1.17429 0.81420 0.72158 0.64569 0.90373 0.86275 0.89270 0.16923 0.10862 0.15531 1.17428 0.81421 0.72005 0.64735 0.85754 0.88641 0.91837 0.09406 0.13909 0.19167 1.17459 0.81404 0.78975 0.28229 0.79909 0.80354 0.86023 0.12270 0.07860 0.07872 1.17459 0.81394 0.79034 0.26685 0.84847 0.80477 0.81265 0.05793 0.11851 0.09528 1.17427 0.81431 0.73194 0.60811 0.88596 0.90248 0.86386 0.12986 0.07254 0.15299 1.17427 0.81432 0.73182 0.60453 0.86427 0.87419 0.91424 0.06036 0.10040 0.18822 1.17449 0.81409 0.73777 0.76533 0.98157 0.78035 0.81322 0.27040 0.08664 0.13467 1.17449 0.81410 0.73778 0.76277 0.86348 0.89634 0.81542 0.15919 0.20281 0.13146 0.51168 0.24941 0.51640 0.28663 0.51442 0.29265 0.50944 0.24198 0.51670 0.29228 0.51290 0.27504 0.51501 0.28384 0.51049 0.23531 0.50998 0.24135 0.51452 0.27971 0.49228 0.18954 0.49180 0.19925 0.50012 0.23303 0.51099 0.24584 0.49996 0.23389 0.51077 0.24435 0.50753 0.20127 0.50954 0.22362 0.50879 0.21101 0.50928 0.22238 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.083268 -0.081609 -0.282015 -0.276707 -0.356522 -0.363174 -0.169767 -0.171109 -0.435354 -0.468161 -0.448102 -0.443027 0.196444 0.216670 -0.336322 -0.326630 -0.558531 -0.557839 0.238905 0.196972 0.192930 0.248581 0.191025 0.212061 0.201155 0.254198 0.248671 0.205761 0.318185 0.308947 0.266854 0.243166 0.266157 0.244873 0.291199 0.266840 0.280207 0.268335 0.00000 -2.65243382e-01 -1.64739771e-01 7.91945990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6742 -0.4187 2.0129 2.1637 -119.8876 -134.6128 -115.2048 3.9811 3.4814 6.3988 3.3475 -11.3778 8.0303 3.9811 3.4814 6.3988 144.7028 61.3549 -12.7959 -38.5566 -28.0961 -53.7600 18.1780 9.3855 12.4865 11.1419 -9366.2299 -1924.3639 -801.1032 322.1681 190.7631 128.8569 -164.9697 72.5280 -155.0396 -1865.5338 -1453.2533 -436.3200 55.6723 76.0207 -12.2868 0 -1648.285807 2.251E-9 1.946E-5 2.4887782,-8.4590894,5.9703112,2.959841,2.5883552,4.7573217 C01 [X(C12H20Cl2N2O2)] -0.2652434 -0.1647398 0.791946 @ -0.000002834 -0.000036286 0.000040062 -0.000007938 0.000017509 0.000021124 -0.000010490 0.000031969 -0.000040606 -0.000014438 -0.000009221 0.000024489 -0.000035588 0.000041450 -0.000003090 -0.000029088 0.000008107 0.000008624 0.000007834 0.000030551 -0.000008704 0.000006816 0.000018827 -0.000015940 0.000005609 0.000004027 -0.000007236 0.000024014 -0.000025559 -0.000019480 0.000013263 -0.000004514 0.000016974 -0.000030321 0.000002954 -0.000001082 0.000016445 -0.000065932 0.000047170 -0.000005657 0.000009365 0.000000063 0.000003052 -0.000022651 0.000029414 -0.000000228 -0.000017382 0.000008797 -0.000027649 0.000054919 -0.000041764 0.000026874 -0.000027295 -0.000025915 0.000005197 0.000001665 -0.000016954 0.000000136 -0.000007967 0.000005477 0.000008618 0.000007863 -0.000013102 -0.000007341 -0.000006989 -0.000026846 -0.000003971 0.000019683 0.000007964 0.000007899 0.000030316 -0.000010469 0.000006509 0.000011488 -0.000009796 0.000001467 -0.000007915 -0.000012481 0.000015866 0.000003263 0.000010270 -0.000000806 -0.000000078 -0.000009062 0.000010154 -0.000030192 -0.000014535 0.000015851 0.000018664 0.000008212 0.000014197 -0.000021475 -0.000021046 0.000012557 0.000022280 -0.000004080 -0.000009570 -0.000004049 0.000004631 0.000002895 0.000005293 0.000010673 -0.000003120 -0.000020049 0.000008694 -0.000006672 -0.000032924 0.000015871 -0.000005260 -0.000000080 0.000012172 -0.000004283 0.000000368 0.000021507 275.04659999999984 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000258800 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.04659999999984 0 1 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19088.inp" -scrdir="/scratch/" chk=000258800-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 000258800 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000330 0.000087 0.093557 0.028002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.293877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.9530939276 236 536 236 78 78 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 38 38 38 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 0 275.04659999999984 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.583140 0.000000 5.248139 9.215273 0.000000 5.455798 5.279569 5.322389 0.000000 3.216032 9.604193 2.317976 5.059765 0.000000 7.381316 3.221589 6.648705 2.326400 6.594462 0.000000 5.349309 8.132160 2.465597 4.813129 2.503671 5.494314 0.000000 5.905615 5.322795 4.480638 2.459041 4.381831 2.477272 3.023576 0.000000 6.471292 7.053485 2.851561 4.509311 3.744433 4.808066 1.552680 2.572763 0.000000 4.945795 7.744468 3.782415 4.418241 2.913951 4.917222 1.552889 2.562211 2.538637 0.000000 6.251621 5.854270 3.425065 3.102801 4.112182 3.464786 2.562213 1.557546 1.544908 2.970660 0.000000 4.657908 6.672187 4.254734 2.979083 3.388433 3.616428 2.579255 1.552827 2.991766 1.546887 2.559656 0.000000 4.494657 8.921960 1.271552 4.878732 1.385994 6.140828 1.548842 3.810199 2.531439 2.629457 3.144425 3.244370 0.000000 6.111921 4.516208 5.398678 1.271157 5.252614 1.388837 4.401350 1.533558 3.907243 3.905704 2.520758 2.525964 4.863828 0.000000 2.818103 10.565168 2.829754 5.692999 1.465258 7.542276 3.884446 5.537012 4.963374 4.352263 5.175743 4.608068 2.494101 6.158146 0.000000 8.090180 2.819451 7.763658 2.848253 7.702617 1.465082 6.850042 3.862340 6.156890 6.280964 4.719951 4.881767 7.338487 2.499707 8.491240 0.000000 1.905402 10.343757 3.883193 5.168356 2.489513 7.266578 4.789592 5.647423 5.713705 4.938739 5.520434 4.726773 3.533464 5.898749 1.528348 8.002407 0.000000 9.350517 1.904280 8.390441 3.922661 8.696380 2.493838 7.658276 4.770583 6.705349 7.312512 5.271965 6.029814 8.152350 3.558839 9.462816 1.527653 9.043556 0.000000 5.980270 8.950336 2.876088 5.914466 3.001817 6.455418 1.110799 3.996081 2.170204 2.176846 3.502975 3.519528 2.127151 5.440922 4.329612 7.850155 5.457322 8.620674 0.000000 6.799246 4.948263 5.233955 3.342570 5.182645 2.529212 3.432677 1.111618 2.842811 2.841349 2.180577 2.181227 4.535560 2.177223 6.446820 3.993701 6.659295 4.804241 4.207414 0.000000 7.304797 6.860013 3.865724 5.111876 4.622664 4.920496 2.177448 2.860350 1.108886 2.808969 2.189244 3.398099 3.475786 4.275272 5.930907 6.329403 6.710190 6.815101 2.433219 2.681631 0.000000 6.951409 7.624304 2.478199 5.157128 4.028823 5.591440 2.177431 3.522130 1.103508 3.492435 2.177942 3.986924 2.662461 4.691984 5.053303 6.854415 5.924786 7.240987 2.522383 3.846203 1.789354 0.000000 4.386829 8.688534 4.159623 5.062628 2.700986 5.758456 2.221390 3.525636 3.522679 1.109263 4.000722 2.194192 2.899641 4.713305 4.069887 7.055559 4.675148 8.195295 2.554229 3.835259 3.818021 4.365007 0.000000 5.959598 7.567376 4.602021 5.014465 3.958138 5.011572 2.160339 2.827517 2.776733 1.108895 3.352670 2.178223 3.539810 4.255499 5.414275 6.436764 6.044157 7.410011 2.427514 2.654712 2.588271 3.783673 1.760753 0.000000 7.279036 5.180194 4.177119 3.467110 5.166967 3.353005 3.518941 2.195581 2.183932 3.973228 1.107175 3.518337 4.117915 2.780529 6.161331 4.497257 6.471135 4.735345 4.331992 2.494449 2.509912 2.519458 5.041614 4.171951 0.000000 5.668333 6.367589 2.917858 2.791194 3.688407 3.847908 2.839340 2.179934 2.180343 3.385749 1.106305 2.841968 2.832954 2.694860 4.505531 4.902275 4.719462 5.474109 3.855261 3.086676 3.099058 2.485204 4.253456 4.041071 1.777977 0.000000 3.745602 7.132735 3.927860 2.614644 2.852453 3.961200 2.888271 2.165436 3.429348 2.202055 2.846914 1.106127 2.985114 2.671056 3.837218 5.031161 3.728642 6.208493 3.905126 3.077786 4.099801 4.246607 2.555619 3.105898 3.849962 2.683123 0.000000 4.847642 6.659043 5.318963 3.296012 4.178985 3.624899 3.530653 2.191345 3.985223 2.185344 3.518479 1.107027 4.245733 2.801310 5.344345 4.795582 5.305748 6.094237 4.341623 2.488820 4.206395 5.026917 2.510198 2.498727 4.357496 3.856099 1.775121 0.000000 2.865293 9.526765 3.229452 5.019720 1.020936 6.431901 2.651369 4.256449 4.027664 2.494624 4.342619 2.984825 2.094083 5.139490 2.137898 7.557814 2.804416 8.677219 3.134285 4.973865 4.758566 4.539807 1.978111 3.518491 5.444275 4.080480 2.534565 3.563833 0.000000 8.009976 2.885214 6.938550 3.234879 6.962942 1.022111 5.527500 2.612413 4.740367 4.928626 3.592402 3.836875 6.399459 2.094109 8.041723 2.142089 7.921841 2.821845 6.379386 2.216155 4.619804 5.560587 5.826862 4.798157 3.366515 4.229772 4.423277 3.801524 6.768443 0.000000 3.806000 10.652456 2.313060 5.933744 2.070777 7.783456 4.056638 5.796126 4.895831 4.854841 5.143408 5.123263 2.516643 6.408539 1.107222 8.713599 2.159021 9.536042 4.467905 6.722213 5.923137 4.748462 4.767316 5.884177 6.016688 4.380583 4.385913 5.992351 2.988221 8.281009 0.000000 2.993925 11.570473 3.601619 6.707217 2.124293 8.511545 4.520264 6.440703 5.755497 4.927255 6.134494 5.377135 3.235776 7.137612 1.106215 9.488380 2.169949 10.506858 4.748890 7.284206 6.647832 5.833955 4.436235 5.927280 7.143300 5.542437 4.679378 6.018514 2.546300 8.974576 1.794592 0.000000 7.480566 3.807077 7.522472 2.331849 7.380651 2.069250 6.881099 4.041611 6.311941 6.359890 4.813167 4.878980 7.140757 2.519939 8.004347 1.107649 7.358347 2.158863 7.942154 4.449021 6.665527 6.955986 7.054075 6.696890 4.719699 4.746334 4.780480 4.850713 7.276399 2.990350 8.222484 9.012832 0.000000 8.483905 2.999699 8.614342 3.603201 8.339381 2.124213 7.505370 4.496095 6.922793 6.743707 5.564074 5.335685 8.075341 3.227646 9.161476 1.106393 8.621088 2.168588 8.474650 4.484376 7.009035 7.708046 7.434405 6.812931 5.415200 5.816071 5.551527 5.021399 8.075882 2.546253 9.484318 10.109355 1.793065 0.000000 2.434486 9.397295 3.760361 4.198947 2.746427 6.381324 4.628222 4.968585 5.300253 4.760239 4.844618 4.262179 3.478091 5.029695 2.199932 7.036202 1.099410 8.029415 5.465101 6.038027 6.320547 5.540260 4.717982 5.857863 5.721104 3.962684 3.197532 4.882626 3.086965 7.098581 2.558624 3.104754 6.353100 7.701174 0.000000 2.434092 11.214711 4.600871 5.999704 3.450028 8.188115 5.802049 6.681350 6.688670 6.028041 6.483652 5.812693 4.451501 6.835224 2.194877 8.822239 1.099972 9.821476 6.416847 7.715340 7.714401 6.798025 5.735856 7.132614 7.381989 5.608055 4.793223 6.372146 3.821127 8.893040 2.542266 2.512931 8.096671 9.451497 1.818407 0.000000 9.249202 2.435230 7.787642 3.812273 8.352145 2.754298 7.298228 4.618257 6.229108 7.174723 4.792582 5.979122 7.700069 3.518018 9.067779 2.198142 8.722667 1.099307 8.254054 4.760901 6.412363 6.622574 8.112916 7.337449 4.130370 4.913356 6.098170 6.241099 8.458333 3.113197 9.021705 10.140806 2.554216 3.103082 7.691417 9.469447 0.000000 9.985493 2.433158 9.308400 4.638798 9.572375 3.452430 8.679415 5.783451 7.759889 8.307017 6.297154 6.963947 9.095068 4.472711 10.251448 2.193412 9.712395 1.099976 9.665130 5.859885 7.904782 8.271597 9.147989 8.438861 5.773867 6.407298 7.059944 6.969177 9.549537 3.835013 10.325629 11.300715 2.541979 2.507821 8.671128 10.425009 1.817112 0.000000 C12H20Cl2N2O2 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 0 275.04659999999984 AuxInfo=1/0/N:9,11,10,12,17,18,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:38ClClO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401607 0.1310652 0.1158647 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= 12246 NPrTT= 59776 LenC2= 10442 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.74D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1647.89637695376 -1647.58259146902 0.313785484740 -1648.07503326491 -0.492441795887 -1648.18818314390 -0.113149878993 -1648.28108075877 -0.092897614872 -1648.28464434568 -0.003563586902 -1648.28519764571 -0.000553300033 -1648.28524766149 -0.000050015782 -1648.28525030696 -0.000002645467 -1648.28582183095 -0.000571523987 -1648.28582478866 -0.000002957715 -1648.28582327141 0.000001517249 -1648.28582518444 -0.000001913025 -1648.28582521940 -0.000000034966 -1648.28582522423 -0.000000004831 -1648.28582522437 -0.000000000131 -1648.28582522440 -0.000000000030 -1648.28582522443 -0.000000000039 -1648.28582522 18 1.642075131525e+03 -7.042680865343e+03 2.173366814666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729700. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.78D+02 5.97D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 4.71D+01 1.97D+00. 114 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D-01 2.53D-02. 114 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.64D-05 6.54D-04. 66 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.29D-09 5.99D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.44D-13 4.82D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.79D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.576 -8.834 157.987 -5.516 -1.659 140.317 266.169 -37.978 266.137 -20.805 -7.593 267.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2945.100S 2018-02-21T20:57:03.000+01:00 -100.69694 -100.69159 -18.73375 -18.73002 -14.03387 -14.02870 -10.00118 -9.99919 -9.96936 -9.96325 -9.95343 -9.94883 -9.91762 -9.91758 -9.90957 -9.89971 -9.89514 -9.89396 -9.17562 -9.17024 -7.00110 -6.99570 -6.98808 -6.98757 -6.98275 -6.98220 -0.94727 -0.94451 -0.85297 -0.84928 -0.77656 -0.77198 -0.76364 -0.70849 -0.68429 -0.67710 -0.67115 -0.60471 -0.58516 -0.56416 -0.55518 -0.54232 -0.53331 -0.51006 -0.47262 -0.46095 -0.44671 -0.43447 -0.42795 -0.41680 -0.41342 -0.40373 -0.39819 -0.39035 -0.38312 -0.37471 -0.36804 -0.36205 -0.35767 -0.35048 -0.34085 -0.33536 -0.33036 -0.32564 -0.31866 -0.31572 -0.30493 -0.28513 -0.27714 -0.26832 -0.26553 -0.26287 -0.26218 -0.25727 -0.22373 -0.21993 -0.20497 -0.20128 -0.04086 -0.03562 -0.02613 -0.02409 0.04947 0.05650 0.08146 0.09072 0.09288 0.09754 0.10379 0.10603 0.11084 0.11221 0.12086 0.12482 0.13050 0.14275 0.14545 0.14902 0.15241 0.16004 0.16210 0.16916 0.17394 0.17553 0.18013 0.18307 0.18918 0.19144 0.20076 0.20470 0.21402 0.21799 0.22539 0.22901 0.24022 0.24419 0.25594 0.26263 0.26837 0.27843 0.28121 0.28659 0.29575 0.30039 0.31269 0.31777 0.32089 0.32839 0.34485 0.35365 0.36224 0.37185 0.38071 0.38474 0.39118 0.40672 0.41640 0.42245 0.43132 0.44391 0.44745 0.46258 0.47221 0.47952 0.49170 0.50284 0.50544 0.51960 0.52851 0.53674 0.54585 0.58279 0.59238 0.60011 0.61660 0.63094 0.64519 0.65670 0.67061 0.69745 0.70227 0.71760 0.72790 0.74144 0.75384 0.77761 0.78712 0.80000 0.80415 0.81517 0.83542 0.84255 0.86098 0.86696 0.87070 0.89676 0.91224 0.92418 0.94899 0.95815 0.96456 0.98361 1.00037 1.01986 1.02121 1.03851 1.05583 1.07007 1.08982 1.09875 1.10974 1.12008 1.12972 1.13692 1.14146 1.14948 1.19248 1.19827 1.21140 1.22501 1.24982 1.26533 1.29461 1.37758 1.40427 1.42908 1.45260 1.52657 1.72636 1.73887 5.89293 5.89976 5.90358 5.91140 5.91650 5.92347 8.63229 8.63981 22.40657 22.46765 22.47232 22.47927 22.56629 22.58733 22.59470 22.60852 22.63861 22.67346 22.68021 22.68218 31.47456 31.48996 41.57090 41.57769 217.50289 217.51036 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.083296 -0.081634 -0.281886 -0.276647 -0.356517 -0.363019 -0.170006 -0.171276 -0.435332 -0.467800 -0.448107 -0.443005 0.196239 0.216359 -0.336328 -0.326672 -0.558417 -0.557742 0.238936 0.197050 0.192948 0.248582 0.190956 0.211997 0.201183 0.254224 0.248651 0.205751 0.318208 0.308963 0.266903 0.243169 0.266160 0.244887 0.291175 0.266815 0.280200 0.268328 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 Cl Cl O O N N C C C C C C C C C C C C -0.083296 -0.081634 -0.281886 -0.276647 -0.038309 -0.054057 0.068931 0.025775 0.006198 -0.064846 0.007301 0.011396 0.196239 0.216359 0.173743 0.184375 -0.000428 -0.009214 0.00000 -2.81213949e-01 6.72807281e-02 8.00581722e-01 1.87575557e+02 -8.83441685e+00 1.57986920e+02 -5.51566935e+00 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