Gaussian 09 GINC-KIMIK2080 CBGUSER 000055496 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.6583999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10792.inp" -scrdir="/scratch/" chk=000055496.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055496 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 8 5 8 9 11 12 28 6 7 23 8 24 10 11 13 25 26 12 14 27 15 16 17 18 29 19 30 20 31 21 32 19 33 34 22 35 22 36 37 1.7854 1.2098 1.4603 1.359 1.429 1.3692 1.3767 1.0107 1.5486 1.5215 1.0966 1.5381 1.0959 1.4229 1.3759 1.4996 1.096 1.0952 1.3965 1.4092 1.0811 1.3994 1.391 1.3908 1.3997 1.0862 1.3978 1.0848 1.3949 1.0865 1.3948 1.0866 1.3935 1.0868 1.0871 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 11 11 12 3 3 3 6 6 7 1 1 1 5 5 8 5 5 10 2 2 3 3 3 3 13 13 25 7 7 12 4 4 7 4 4 10 9 9 16 10 10 18 12 12 19 13 13 20 13 13 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 12 28 28 6 7 23 7 23 23 5 8 24 8 24 24 10 11 11 3 6 6 13 25 26 25 26 26 12 14 14 7 27 27 10 15 15 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 22 35 35 22 36 36 21 37 37 96.3098 130.8595 132.6316 110.1767 124.9564 124.8669 86.8853 112.507 110.9803 117.4641 113.0432 113.1815 121.4434 114.158 107.1072 85.8075 115.1448 111.8832 126.5492 125.7357 107.7151 132.671 136.3288 90.9925 108.994 108.7469 109.5032 110.2887 111.5329 107.7273 107.0724 134.159 118.7686 107.9257 120.3129 131.7614 107.1101 130.2254 122.6645 119.7001 119.7252 120.5746 119.1935 121.0457 119.7608 117.5489 121.4638 120.9873 119.7104 120.957 119.3325 119.7066 120.9115 119.3818 120.782 119.5181 119.6999 121.0425 119.4042 119.5533 119.9975 120.005 119.9976 120.0076 119.9966 119.9958 120.0032 119.9952 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 12 12 28 28 11 11 28 28 3 3 3 7 7 7 23 23 23 3 3 6 6 23 23 1 1 5 5 24 24 5 5 11 11 5 5 10 10 3 3 25 25 26 26 7 7 14 14 7 7 12 12 4 4 10 10 9 9 17 17 9 9 16 16 10 10 29 29 12 12 30 30 13 13 31 31 13 13 32 32 14 14 33 33 16 16 35 35 17 17 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 6 7 23 6 7 23 2 6 2 6 13 25 26 13 25 26 7 27 7 27 10 15 10 15 1 8 24 1 8 24 1 8 24 10 11 10 11 10 11 2 3 2 3 2 3 12 14 12 14 4 27 4 27 16 17 16 17 16 17 4 15 4 15 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 19 33 19 33 18 34 18 34 22 35 22 35 22 36 22 36 15 34 15 34 21 37 21 37 20 37 20 37 -0.5548 117.9614 -114.0687 174.7236 -66.7602 61.2097 179.6455 0.5578 4.4996 -174.5881 -83.6113 156.118 38.6453 90.004 -30.2667 -147.7394 -0.0034 179.9382 -179.9881 -0.0465 -0.0007 -179.9936 179.984 -0.0089 -115.3707 0.4885 112.725 130.8152 -113.3256 -1.0891 -3.8694 111.9898 -135.7737 127.1518 -52.8471 -134.2744 45.7268 0.3505 -179.6483 -56.8432 122.1854 -179.5528 -0.5243 64.9995 -115.9719 179.9945 -0.0023 -0.0065 179.9967 -179.9949 0.0726 0.0061 -179.9264 -89.981 90.0012 29.3352 -150.6826 148.9952 -31.0225 0.0044 179.998 -179.9982 -0.0046 179.9992 -0.0551 0.0026 179.9483 179.9925 -0.0042 0.0005 -179.9962 179.9906 0.0811 0.0085 -179.901 -179.9868 -0.0767 -0.0047 179.9054 0.0034 179.9803 -179.943 0.0339 0.0056 -179.9991 -179.9976 -0.0024 -0.0076 -179.9678 179.9034 -0.0568 0.0 179.9631 -179.9115 0.0516 -0.0077 179.9971 -179.9845 0.0202 0.0029 -179.9706 179.9631 -0.0104 0.0009 179.9744 -179.9622 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12134 LenP2D= 38603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.02D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00162 0.00529 0.00692 0.01376 0.01387 0.01601 0.01664 0.01951 0.02012 0.02025 0.02050 0.02091 0.02094 0.02113 0.02128 0.02138 0.02153 0.02157 0.02158 0.02159 0.02162 0.02183 0.02191 0.02204 0.02223 0.02287 0.03526 0.03940 0.04436 0.05259 0.05401 0.06178 0.06690 0.07090 0.08000 0.10184 0.10520 0.11450 0.13269 0.15738 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16029 0.16181 0.18642 0.21425 0.21999 0.22002 0.22051 0.22284 0.22548 0.23517 0.24030 0.24363 0.24505 0.24853 0.24954 0.25112 0.25756 0.26975 0.28466 0.30464 0.32795 0.34094 0.34144 0.34179 0.34391 0.34913 0.35162 0.35192 0.35222 0.35246 0.35264 0.35275 0.35278 0.35405 0.35620 0.36037 0.38791 0.39948 0.40969 0.41485 0.42409 0.42726 0.44128 0.45465 0.45790 0.45873 0.46307 0.46464 0.46639 0.47031 0.47305 0.47762 0.49154 0.50039 0.51449 0.99817 RFO step: Lambda=-4.89900338D-08. 1 2 0.00113318 0.00000087 0.00000043 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 D105 D106 D107 3.52903 2.35805 2.84620 2.64119 2.76959 2.64475 2.64873 1.92309 2.99126 2.82865 2.08815 2.94804 2.07520 2.74697 2.64188 2.88731 2.09128 2.09116 2.72046 2.68462 2.05748 2.66920 2.68156 2.67522 2.65980 2.07044 2.66312 2.07044 2.66726 2.07305 2.67331 2.07347 2.69684 2.07002 2.07030 2.67565 2.07052 2.67054 2.07072 2.07066 1.68188 2.28642 2.30622 1.91002 2.18487 2.18823 1.49779 2.02004 1.95642 2.06657 1.93888 1.94470 2.00940 1.99419 1.86339 1.52002 2.02384 2.04384 2.20491 2.21282 1.86513 2.31664 2.38677 1.57977 1.96727 1.84883 1.90533 1.93357 1.92141 1.88441 1.87206 2.33379 2.07731 1.90891 2.11688 2.25739 1.86866 2.27732 2.13721 2.09588 2.10745 2.07985 2.07334 2.10984 2.10000 2.04703 2.12546 2.11069 2.10121 2.08701 2.09497 2.10366 2.08794 2.09158 2.11545 2.08906 2.07867 2.11600 2.08433 2.08285 2.09724 2.09154 2.09440 2.09467 2.09281 2.09570 2.08972 2.09653 2.09694 0.06318 2.15097 -1.87556 3.07403 -1.12136 1.13529 3.07740 -0.06394 0.06887 -3.07246 -1.13933 3.02671 1.00158 1.82664 -0.29050 -2.31563 0.00240 3.14000 -3.12738 0.01022 -0.00100 3.14110 3.12875 -0.01233 -2.07222 -0.05632 2.01814 2.16724 -2.10004 -0.02559 -0.11594 1.89997 -2.30876 2.66866 -0.50408 -1.87422 1.23622 0.40632 -2.76642 -1.05048 2.09084 -3.08078 0.06053 1.14648 -1.99539 3.11765 -0.01649 0.00213 -3.13202 -3.11815 0.02786 -0.00278 -3.13995 -1.10087 2.03637 0.96735 -2.17859 3.05043 -0.09551 -0.00070 3.14044 3.13473 -0.00731 3.14095 0.00471 0.00749 -3.12875 -3.13941 -0.00099 0.00275 3.14118 -3.13962 0.00019 0.00625 -3.13713 3.13923 -0.00477 -0.00667 3.13252 -0.00354 3.14121 3.13273 -0.00571 0.00145 3.13994 -3.13701 0.00149 -0.00190 3.13790 3.14148 -0.00190 0.00273 -3.14120 -3.13645 0.00280 -0.00105 -3.13955 3.13741 -0.00109 -0.00210 3.14097 3.14128 0.00117 0.00169 -3.14138 -3.13756 0.00256 0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 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 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 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-0.00001 -0.00006 0.00003 -0.00002 0.00007 0.00003 -0.00011 -0.00015 0.00007 0.00008 -0.00014 -0.00012 -0.00009 -0.00005 -0.00007 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 -0.00009 -0.00011 -0.00005 -0.00007 0.00006 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00003 0.00002 0.00053 0.00001 0.00008 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00005 -0.00012 -0.00004 -0.00008 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00013 0.00032 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00033 0.00010 0.00019 -0.00025 -0.00034 -0.00019 0.00007 0.00035 0.00041 0.00005 -0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00008 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00003 0.00010 -0.00010 0.00000 -0.00001 -0.00008 0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00039 -0.00077 -0.00049 0.00091 0.00053 0.00081 0.00051 0.00039 -0.00076 -0.00087 -0.00064 -0.00072 -0.00072 0.00106 0.00098 0.00098 0.00037 0.00021 -0.00034 -0.00050 -0.00048 -0.00021 0.00024 0.00050 0.00073 0.00035 0.00092 0.00077 0.00038 0.00096 0.00071 0.00032 0.00090 0.00061 0.00035 0.00042 0.00015 0.00044 0.00018 -0.00079 -0.00067 -0.00049 -0.00037 -0.00102 -0.00089 -0.00040 -0.00026 -0.00018 -0.00004 0.00010 0.00029 -0.00011 0.00007 -0.00129 -0.00141 -0.00120 -0.00131 -0.00117 -0.00128 0.00040 0.00016 0.00029 0.00005 -0.00021 -0.00010 -0.00006 0.00005 -0.00033 -0.00016 -0.00003 0.00013 -0.00012 -0.00003 0.00000 0.00008 0.00016 0.00019 0.00005 0.00007 0.00006 0.00003 -0.00005 -0.00007 0.00002 0.00005 -0.00014 -0.00011 -0.00004 -0.00005 -0.00012 -0.00013 -0.00005 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00002 -0.00005 0.00004 0.00003 0.00005 0.00004 0.00000 0.00002 0.00000 0.00001 3.52956 2.35806 2.84628 2.64121 2.76959 2.64473 2.64874 1.92309 2.99120 2.82869 2.08810 2.94792 2.07516 2.74689 2.64189 2.88726 2.09127 2.09117 2.72047 2.68464 2.05747 2.66919 2.68155 2.67524 2.65978 2.07043 2.66311 2.07044 2.66724 2.07305 2.67330 2.07347 2.69685 2.07001 2.07030 2.67565 2.07052 2.67053 2.07071 2.07066 1.68186 2.28629 2.30654 1.91002 2.18491 2.18820 1.49777 2.02007 1.95640 2.06624 1.93898 1.94489 2.00915 1.99385 1.86320 1.52010 2.02418 2.04425 2.20497 2.21274 1.86514 2.31664 2.38675 1.57979 1.96726 1.84889 1.90525 1.93361 1.92140 1.88442 1.87207 2.33376 2.07733 1.90889 2.11695 2.25734 1.86865 2.27735 2.13718 2.09598 2.10736 2.07985 2.07333 2.10976 2.10008 2.04704 2.12547 2.11067 2.10121 2.08695 2.09503 2.10367 2.08793 2.09159 2.11544 2.08910 2.07864 2.11602 2.08434 2.08283 2.09724 2.09156 2.09439 2.09466 2.09281 2.09572 2.08973 2.09649 2.09696 0.06279 2.15020 -1.87605 3.07494 -1.12083 1.13610 3.07791 -0.06354 0.06812 -3.07333 -1.13997 3.02600 1.00086 1.82770 -0.28952 -2.31465 0.00278 3.14021 -3.12771 0.00972 -0.00148 3.14088 3.12899 -0.01184 -2.07149 -0.05597 2.01906 2.16801 -2.09966 -0.02463 -0.11523 1.90029 -2.30786 2.66928 -0.50373 -1.87381 1.23637 0.40676 -2.76624 -1.05128 2.09017 -3.08128 0.06016 1.14546 -1.99628 3.11726 -0.01676 0.00195 -3.13206 -3.11804 0.02815 -0.00289 -3.13988 -1.10216 2.03497 0.96615 -2.17990 3.04926 -0.09679 -0.00031 3.14060 3.13502 -0.00726 3.14074 0.00461 0.00742 -3.12870 -3.13974 -0.00115 0.00272 3.14131 -3.13973 0.00016 0.00625 -3.13705 3.13939 -0.00459 -0.00662 3.13259 -0.00348 3.14124 3.13268 -0.00579 0.00147 3.14000 -3.13715 0.00138 -0.00194 3.13785 3.14136 -0.00203 0.00268 -3.14125 -3.13652 0.00273 -0.00109 -3.13962 3.13739 -0.00114 -0.00206 3.14099 3.14133 0.00120 0.00170 -3.14136 -3.13755 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.005290 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.638426e-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 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 8 5 8 9 11 12 28 6 7 23 8 24 10 11 13 25 26 12 14 27 15 16 17 18 29 19 30 20 31 21 32 19 33 34 22 35 22 36 37 1.8675 1.2478 1.5061 1.3977 1.4656 1.3995 1.4016 1.0177 1.5829 1.4969 1.105 1.56 1.0982 1.4536 1.398 1.5279 1.1067 1.1066 1.4396 1.4206 1.0888 1.4125 1.419 1.4157 1.4075 1.0956 1.4093 1.0956 1.4115 1.097 1.4147 1.0972 1.4271 1.0954 1.0956 1.4159 1.0957 1.4132 1.0958 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|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 11 11 12 3 3 3 6 6 7 1 1 1 5 5 8 5 5 10 2 2 3 3 3 3 13 13 25 7 7 12 4 4 7 4 4 10 9 9 16 10 10 18 12 12 19 13 13 20 13 13 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 12 28 28 6 7 23 7 23 23 5 8 24 8 24 24 10 11 11 3 6 6 13 25 26 25 26 26 12 14 14 7 27 27 10 15 15 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 22 35 35 22 36 36 21 37 37 96.3648 131.0022 132.1364 109.436 125.1841 125.3761 85.8173 115.7397 112.0947 118.4059 111.0896 111.423 115.13 114.2586 106.7642 87.0909 115.9573 117.1035 126.3322 126.7851 106.8639 132.7338 136.7519 90.5143 112.7163 105.9302 109.1673 110.7852 110.0888 107.9688 107.2612 133.7165 119.0211 109.3723 121.2884 129.3388 107.0664 130.4806 122.453 120.0849 120.7481 119.1666 118.7937 120.8847 120.3209 117.2864 121.7797 120.9337 120.3906 119.5767 120.0327 120.531 119.6301 119.8387 121.2066 119.6944 119.0988 121.2379 119.4235 119.3384 120.1631 119.8367 120.0002 120.0157 119.9092 120.0749 119.7319 120.1222 120.1459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 12 12 28 28 11 11 28 28 3 3 3 7 7 7 23 23 23 3 3 6 6 23 23 1 1 5 5 24 24 5 5 11 11 5 5 10 10 3 3 25 25 26 26 7 7 14 14 7 7 12 12 4 4 10 10 9 9 17 17 9 9 16 16 10 10 29 29 12 12 30 30 13 13 31 31 13 13 32 32 14 14 33 33 16 16 35 35 17 17 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 6 7 23 6 7 23 2 6 2 6 13 25 26 13 25 26 7 27 7 27 10 15 10 15 1 8 24 1 8 24 1 8 24 10 11 10 11 10 11 2 3 2 3 2 3 12 14 12 14 4 27 4 27 16 17 16 17 16 17 4 15 4 15 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 19 33 19 33 18 34 18 34 22 35 22 35 22 36 22 36 15 34 15 34 21 37 21 37 20 37 20 3.6198 123.2413 -107.4617 176.129 -64.2494 65.0475 176.322 -3.6633 3.9462 -176.0391 -65.2791 173.4179 57.3865 104.6586 -16.6444 -132.6757 0.1378 179.9087 -179.1855 0.5854 -0.0573 179.9716 179.2644 -0.7067 -118.7297 -3.2267 115.6307 124.1735 -120.3235 -1.4661 -6.6427 108.8603 -132.2823 152.9031 -28.8817 -107.3852 70.8301 23.2804 -158.5043 -60.1882 119.796 -176.5158 3.4684 65.6883 -114.3275 178.6284 -0.9449 0.1219 -179.4514 -178.6567 1.5963 -0.159 -179.906 -63.0755 116.6757 55.4249 -124.8239 174.7767 -5.4722 -0.0403 179.9337 179.6071 -0.419 179.963 0.2701 0.4289 -179.2639 -179.8751 -0.0565 0.1577 179.9763 -179.8868 0.0109 0.3582 -179.7441 179.8645 -0.2734 -0.3821 179.48 -0.2025 179.978 179.4921 -0.3274 0.0829 179.9056 -179.7373 0.0853 -0.1091 179.7883 179.9937 -0.1089 0.1566 -179.9776 -179.7052 0.1606 -0.0602 -179.883 179.7603 -0.0625 -0.1204 179.9642 179.9824 0.067 0.0969 -179.9877 -179.7687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.427355 0.000000 3.480347 2.353492 0.000000 6.024209 5.881439 4.325107 0.000000 2.910387 3.309550 1.460346 3.695179 0.000000 1.785407 2.553657 2.070010 4.460505 1.548575 0.000000 4.117521 4.360907 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0.91451 0.87335 0.84343 0.18759 0.11698 0.19820 1.17430 0.81414 0.74668 0.51984 0.90465 0.88301 0.86080 0.14881 0.10761 0.20439 1.17435 0.81402 0.75404 0.53766 0.92070 0.90961 0.80683 0.03875 0.20143 0.22379 1.17434 0.81401 0.75260 0.53190 0.93952 0.89189 0.80881 0.20664 0.08002 0.20045 1.17436 0.81412 0.75283 0.51086 0.89224 0.89207 0.84718 0.00563 0.18297 0.18612 1.17437 0.81415 0.75481 0.51044 0.91357 0.87983 0.83411 0.11510 0.10344 0.11506 1.17438 0.81410 0.75702 0.50876 0.94498 0.88659 0.79264 0.15685 0.02844 0.17275 1.17438 0.81411 0.75619 0.50741 0.92183 0.90403 0.79985 -0.02734 0.17430 0.21492 1.17438 0.81414 0.75613 0.51716 0.92892 0.89413 0.80263 0.05354 0.09100 0.20619 0.51807 0.19592 0.51243 0.17148 0.51331 0.23622 0.51519 0.24495 0.51637 0.20041 0.49689 0.19136 0.52049 0.24476 0.51966 0.24576 0.51828 0.22396 0.52092 0.23638 0.51968 0.24907 0.51956 0.24926 0.52030 0.24534 0.52084 0.24747 0.52035 0.24452 -4.2887 2.5683 2.6400 5.6532 -120.5616 -138.5590 -133.6300 15.8457 -9.4340 -11.6555 10.3553 -7.6422 -2.7131 15.8457 -9.4340 -11.6555 -55.9093 97.1242 75.4798 -63.6542 41.9290 57.3850 -25.8135 13.3091 8.1082 10.8258 -5879.0517 -2793.2794 -1143.6933 138.1610 -198.7471 220.6641 -202.9069 26.8061 -164.5752 -1533.5213 -1275.5554 -647.5244 -170.6997 -30.5228 39.1279 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557450 0.000000 3.562555 2.424355 0.000000 6.152811 6.212725 4.404342 0.000000 2.916129 3.410822 1.506144 3.735630 0.000000 1.867484 2.612784 2.103875 4.611278 1.582907 0.000000 4.077856 4.540684 2.543072 2.282804 1.496857 2.645842 0.000000 2.883594 1.247828 1.397657 5.169574 2.165328 1.560033 3.337986 0.000000 4.909300 3.232913 1.465604 4.875646 2.704252 3.568344 3.386153 2.617248 0.000000 4.767164 5.912391 3.887661 2.285053 2.632850 3.736733 1.453632 4.682632 4.611366 0.000000 5.112216 4.825898 3.059877 1.399541 2.588677 3.420252 1.398020 3.796971 3.647750 2.290543 0.000000 6.010376 6.790392 4.815085 1.401650 3.783984 4.787462 2.329680 5.624571 5.376974 1.439606 2.286667 0.000000 5.251331 4.158034 2.492380 5.842934 3.347107 4.357128 4.173237 3.572082 1.527897 5.116805 4.753524 6.054397 0.000000 4.858017 6.701008 4.721195 3.622159 3.327132 4.352090 2.643024 5.456730 5.459777 1.420637 3.696328 2.464755 5.630737 0.000000 7.099746 8.176752 6.181773 2.555438 5.076328 6.061930 3.683442 6.996070 6.694196 2.499971 3.672115 1.412480 7.240702 2.887202 0.000000 5.057067 4.087097 3.114663 7.009182 3.956556 4.607279 5.100070 3.750156 2.553775 6.041495 5.842122 7.141123 1.419020 6.368579 8.326496 0.000000 6.240946 5.516973 3.567061 5.927341 4.072353 5.362717 4.540213 4.812539 2.559358 5.166682 5.100088 5.985574 1.415667 5.552806 6.994991 2.444539 0.000000 6.127549 8.082411 6.083546 4.176644 4.713524 5.697048 3.853158 6.838616 6.737991 2.434231 4.653753 2.797101 6.866722 1.407505 2.471556 7.651482 6.604451 0.000000 7.127437 8.728303 6.699461 3.766650 5.429934 6.423501 4.254518 7.499711 7.267533 2.831294 4.644426 2.409606 7.575851 2.469651 1.409260 8.530290 7.249830 1.427105 0.000000 5.910817 5.399720 4.430245 8.058466 5.043120 5.759189 6.141111 5.067262 3.854021 6.875088 6.994544 8.024372 2.456072 6.967054 9.089961 1.411451 2.823059 8.149417 9.124661 0.000000 6.954048 6.552795 4.762827 7.139887 5.137768 6.383182 5.687611 5.900694 3.861238 6.122877 6.390690 7.017900 2.457663 6.231958 7.889972 2.825966 1.414655 7.176711 7.941873 2.446743 0.000000 6.810738 6.506256 5.115241 8.119584 5.554613 6.556408 6.398171 6.009094 4.368640 6.914802 7.234652 7.973528 2.840757 6.908381 8.896475 2.450563 2.449179 7.933469 8.858125 1.415895 1.413189 0.000000 2.855072 4.032697 2.177498 4.416219 1.104999 2.232795 2.160989 2.853765 3.103198 2.800597 3.456813 4.152498 3.221259 3.020799 5.285031 3.645140 3.786895 4.415828 5.366112 4.490365 4.609198 4.917695 0.000000 2.424140 3.132875 2.886424 4.336171 2.287622 1.098150 2.795260 2.280495 4.318534 3.788866 3.275779 4.609043 5.290516 4.526484 5.844190 5.651409 6.241489 5.753384 6.313541 6.836390 7.335220 7.598605 3.076518 0.000000 5.360387 2.895919 2.064707 5.594879 3.525837 4.023008 4.257777 2.724188 1.106660 5.577448 4.317376 6.263875 2.181565 6.491455 7.615578 2.839608 3.313795 7.783743 8.272060 4.182191 4.521058 4.870220 4.025523 4.705705 0.000000 5.610260 4.058757 2.106543 4.195317 3.006637 4.088871 3.171330 3.359992 1.106592 4.296730 3.126282 4.807855 2.172669 5.291475 6.083747 3.462668 2.639922 6.450133 6.786671 4.627077 4.051411 4.864268 3.504268 4.660415 1.790205 0.000000 5.403087 4.385124 2.968886 2.174140 3.005916 3.568603 2.251590 3.563038 3.424616 3.359570 1.088773 3.314226 4.762306 4.746914 4.655573 5.838310 5.271077 5.741311 5.704452 7.099606 6.644079 7.449682 4.009806 3.386824 3.837059 2.894446 0.000000 7.061171 6.856622 5.178400 1.017656 4.667970 5.455780 3.259703 5.906365 5.530060 3.269588 2.153059 2.156814 6.577202 4.551364 2.918076 7.799453 6.622433 4.934819 4.280551 8.876007 7.864154 8.908382 5.400882 5.087934 6.142985 4.744364 2.553293 0.000000 4.225705 6.413180 4.557385 4.479650 3.155796 4.080329 2.989669 5.198541 5.355236 2.194662 4.266801 3.467856 5.329139 1.095628 3.982714 5.848366 5.340032 2.176811 3.461691 6.337445 5.873459 6.352333 2.537371 4.444749 6.381201 5.398287 5.231617 5.459012 0.000000 8.060043 8.923371 6.977214 2.902567 5.979103 6.921312 4.523482 7.787313 7.412560 3.497806 4.221684 2.196715 8.045559 3.982813 1.095629 9.202696 7.761073 3.467489 2.184907 10.000144 8.693291 9.772863 6.282054 6.613259 8.274583 6.698694 5.076203 2.878336 5.078287 0.000000 4.585107 3.289627 2.993526 7.259890 3.972547 4.236332 5.276938 3.210389 2.751124 6.356784 5.985177 7.481041 2.180316 6.746732 8.738957 1.097013 3.438290 8.097357 8.989845 2.178426 3.922979 3.444577 3.807125 5.267338 2.750199 3.817794 5.871987 8.045725 6.195213 9.618687 0.000000 6.691589 5.936754 3.786749 5.275253 4.174449 5.597049 4.271409 5.146068 2.762774 4.791821 4.625233 5.384201 2.178060 5.310380 6.331247 3.439387 1.097231 6.244630 6.698206 3.920278 2.179401 3.442116 4.043670 6.341320 3.573895 2.380528 4.826166 5.879252 5.313732 7.002191 4.345172 0.000000 6.530982 8.800910 6.851381 5.271055 5.456914 6.379083 4.787799 7.566077 7.509306 3.429998 5.695962 3.892263 7.471904 2.169911 3.451701 8.132588 7.155429 1.095407 2.181061 8.477919 7.546576 8.205080 4.986598 6.496873 8.574160 7.302370 6.778376 6.025574 2.503272 4.357208 8.601938 6.883990 0.000000 8.113709 9.819748 7.790760 4.698625 6.517564 7.488947 5.348441 8.591218 8.327085 3.926623 5.681468 3.408245 8.586217 3.451649 2.168686 9.539036 8.174370 2.183798 1.095557 10.065963 8.784487 9.719252 6.412361 7.350087 9.338295 7.816262 6.722397 5.074332 4.352209 2.510710 10.032324 7.591969 2.496608 0.000000 6.135962 5.737543 5.155441 8.987790 5.756994 6.256715 6.973240 5.560464 4.727840 7.715793 7.879558 8.930671 3.446886 7.726632 9.999552 2.175208 3.918726 8.919275 9.973272 1.095670 3.440225 2.180966 5.167698 7.349659 4.928332 5.593926 7.965510 9.829039 6.998152 10.941727 2.505627 5.015945 9.175961 10.909191 0.000000 7.839394 7.575369 5.655784 7.478411 5.900978 7.250586 6.249368 6.865445 4.736953 6.489533 6.905443 7.266683 3.448050 6.512397 7.982976 3.921734 2.178959 7.280646 7.971033 3.441257 1.095776 2.179420 5.347393 8.156755 5.433310 4.732920 7.231092 8.152521 6.233838 8.732223 5.018746 2.506978 7.590856 8.719032 4.347861 0.000000 7.613306 7.503428 6.178857 9.083823 6.538685 7.520920 7.371103 7.030661 5.464384 7.777379 8.254469 8.848272 3.936504 7.631323 9.684455 3.443298 3.443060 8.565404 9.535862 2.182341 2.180158 1.095748 5.816496 8.575245 5.944927 5.939846 8.513304 9.879818 7.020910 10.569621 4.349472 4.348046 8.723279 10.334679 2.513630 2.512607 0.000000 0.3174699 0.1781762 0.1461544 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= 250 250 250 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12072 LenP2D= 38256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1338.09410697754 -1338.06972294413 0.024384033411 -1338.28370108589 -0.213978141763 -1338.26900593357 0.014695152317 -1338.41572599293 -0.146720059356 -1338.43044444251 -0.014718449586 -1338.43274750872 -0.002303066210 -1338.43313967398 -0.000392165261 -1338.43315164798 -0.000011973994 -1338.43320709694 -0.000055448962 -1338.43321251577 -0.000005418830 -1338.43320903204 0.000003483726 -1338.43321351375 -0.000004481710 -1338.43321371397 -0.000000200221 -1338.43321371984 -0.000000005870 -1338.43321372015 -0.000000000310 -1338.43321372012 0.000000000032 -1338.43321372011 0.000000000017 -1338.43321372 18 1.334380906302e+03 -6.762465571703e+03 2.277268829150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68730054e+00 1.01044061e+00 1.03864896e+00 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008409338 0.001824580 -0.026605375 0.044689013 -0.041302799 0.020795134 -0.002228836 0.002594804 0.013802710 -0.022074638 -0.008786028 0.018056214 -0.027681009 0.017382438 -0.004590726 -0.013538122 -0.020839498 0.017854762 0.038765518 -0.002551916 -0.024522785 -0.016669784 0.012039256 -0.017785720 0.002180786 0.002716234 0.010276281 0.012830055 0.013739297 -0.017321572 0.007282347 -0.013298625 0.005940648 -0.024224021 0.004133078 0.009854173 -0.008694512 -0.002381388 0.013489360 0.004163669 0.004701180 -0.004956648 -0.005997046 -0.000095067 0.003481020 0.012011281 -0.006175267 0.001844227 -0.005884627 0.009708611 -0.005373769 0.017498009 0.004462987 -0.012269754 -0.018969959 -0.000537498 0.010505287 0.011046966 -0.004141388 -0.000462713 -0.003874960 0.010406322 -0.006272764 0.008777244 0.008165458 -0.005779312 -0.004340958 0.003825073 -0.005979704 -0.005183697 0.000930699 -0.002077120 0.001370356 -0.004394959 0.004301032 -0.005936568 0.003138891 0.002323992 0.004499507 -0.003611228 0.000961065 -0.004191930 -0.002597896 0.004229191 0.005407325 0.000779362 -0.004153078 -0.006248080 -0.001089081 0.004113561 -0.000361369 -0.006178698 0.003129236 -0.007313320 0.001225619 0.002051943 0.000082613 0.004625134 -0.003489111 -0.004866452 0.003237410 0.000160864 0.006346919 -0.001752310 0.000018515 -0.001679042 0.005960254 -0.002785238 0.004597982 0.004136960 -0.002763825 0.044689013 0.011798146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1338.45723857386 -1338.45738953018 -0.000150956321 -1338.45738753567 0.000001994514 -1338.45734621066 0.000041325013 -1338.45734737295 -0.000001162293 -1338.45734025499 0.000007117964 -1338.45734531634 -0.000005061357 -1338.45734858750 -0.000003271161 -1338.45734895317 -0.000000365663 -1338.45734995406 -0.000001000894 -1338.45735020184 -0.000000247773 -1338.45735037058 -0.000000168747 -1338.45735045807 -0.000000087492 -1338.45735050672 -0.000000048648 -1338.45735050719 -0.000000000463 -1338.45735050733 -0.000000000141 -1338.45735050732 0.000000000004 -1338.45735050735 -0.000000000030 -1338.45735050734 0.000000000015 -1338.45735051 19 1.332783676756e+03 -6.699442555529e+03 2.246764870444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694314 -18.749772 -14.059314 -14.043136 -10.008484 -9.971924 -9.968131 -9.950248 -9.949757 -9.949501 -9.922752 -9.917126 -9.916482 -9.916288 -9.912722 -9.912355 -9.911705 -9.911249 -9.910503 -9.910475 -9.909465 -9.905943 -9.172918 -6.998911 -6.984904 -6.984756 -0.962121 -0.912877 -0.894803 -0.788620 -0.773592 -0.771572 -0.738550 -0.722413 -0.679859 -0.678900 -0.673538 -0.664403 -0.629569 -0.597029 -0.576224 -0.552611 -0.548059 -0.539698 -0.525138 -0.500360 -0.490820 -0.467423 -0.462046 -0.451304 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3.127391 3.037195 3.658824 2.957095 3.710981 5.037169 16.518395 16.522325 16.570464 34.776432 57.412008 57.408445 57.406006 57.409830 57.410781 57.405478 57.403682 57.405158 57.400928 57.401240 57.396256 57.392173 57.388982 57.397257 57.398260 57.391405 57.381497 57.382392 80.072071 80.074238 105.844547 561.761585 1.332783676756D+03 PT8671.500S 2017-05-25T06:32:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.003965 -0.184219 -0.108274 -0.385700 -0.192089 -0.618618 0.460977 0.190351 -0.629350 0.097480 -0.461814 0.239619 0.517360 -0.417244 -0.364236 -0.381192 -0.400175 -0.258371 -0.214871 -0.236529 -0.239688 -0.238207 0.286006 0.316088 0.250465 0.239864 0.283221 0.311754 0.234756 0.234583 0.257759 0.242704 0.231247 0.231181 0.234368 0.231691 0.235138 0.00000 -9.97192 -9.96813 -9.95025 -9.94976 -9.94950 -9.92275 -9.91713 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0.83371 0.89384 0.01764 0.19887 0.16171 1.17442 0.81418 0.75462 0.52715 0.90120 0.82897 0.87045 0.12679 0.18448 0.03107 1.17442 0.81414 0.75623 0.52480 0.86911 0.91227 0.82118 0.18424 -0.03756 0.21119 1.17442 0.81416 0.75627 0.52045 0.85332 0.93600 0.81334 0.07064 0.13767 0.14329 1.17443 0.81417 0.75612 0.53353 0.85910 0.92620 0.81511 0.12483 0.06881 0.16373 0.51211 0.20721 0.50817 0.18921 0.50646 0.24041 0.51224 0.25596 0.51263 0.20743 0.49281 0.19657 0.51527 0.24721 0.51454 0.25494 0.51368 0.23155 0.51573 0.25264 0.51572 0.25931 0.51569 0.25934 0.51559 0.25398 0.51583 0.25626 0.51565 0.25377 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.032253 -0.203488 -0.177632 -0.414425 -0.174498 -0.547435 0.420622 0.218175 -0.584272 0.103639 -0.425204 0.246928 0.489696 -0.398140 -0.350370 -0.352029 -0.420464 -0.252022 -0.213312 -0.230021 -0.219562 -0.236032 0.280677 0.302618 0.253133 0.231799 0.279940 0.310621 0.237520 0.230525 0.254777 0.231627 0.224976 0.224965 0.230430 0.227914 0.230577 0.00000 -1.47274730e+00 1.43247448e+00 1.38466127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7433 3.6410 3.5195 6.2973 -123.6988 -145.3652 -127.9218 13.1233 -11.4734 -8.8018 8.6298 -13.0366 4.4068 13.1233 -11.4734 -8.8018 -65.5123 130.7881 89.7780 -40.9018 64.0316 34.7630 -36.0278 22.2195 25.9815 9.3792 -5900.5978 -2973.6239 -1460.0866 37.5269 -481.1057 346.7024 -207.8618 -204.2594 -277.0889 -1528.5293 -1228.9880 -724.3168 -179.0884 -32.7650 8.8516 0 -1338.4573505 1.387E-9 2.495E-5 6.4160646,-9.6923964,3.2763318,9.7568722,-8.5301769,-6.5439064 C01 [X(C18H15Cl1N2O1)] -1.4727473 1.4324745 1.3846613 @ 0.000034215 0.000005367 -0.000080436 -0.000001680 -0.000000150 0.000004229 0.000054984 0.000026589 -0.000040812 0.000018325 0.000032565 0.000014417 0.000041373 0.000029479 -0.000021919 -0.000096174 -0.000022299 0.000174996 -0.000038572 -0.000007963 0.000006247 -0.000004508 0.000000634 -0.000035205 -0.000016404 0.000010092 0.000009512 0.000018923 -0.000013873 0.000009009 -0.000007934 -0.000017059 -0.000008583 -0.000015816 -0.000018341 -0.000002370 0.000010915 -0.000045123 -0.000007773 -0.000007945 0.000022610 -0.000011596 0.000006122 -0.000004757 -0.000007421 0.000011901 0.000012318 0.000001998 -0.000004017 0.000014240 -0.000003565 0.000011659 -0.000003953 -0.000004655 -0.000003783 0.000001104 0.000008118 -0.000003728 0.000002000 0.000002789 -0.000001489 -0.000006772 0.000005490 -0.000003893 -0.000001653 0.000004346 0.000002531 -0.000007260 0.000011289 0.000005330 0.000000492 -0.000035887 -0.000003356 -0.000001468 0.000003308 -0.000003066 0.000001374 0.000000990 0.000000584 0.000004806 -0.000003537 -0.000005607 -0.000005226 -0.000008796 0.000005211 -0.000006151 0.000005773 -0.000000024 0.000004921 -0.000001470 -0.000009679 -0.000001178 0.000001235 0.000000733 -0.000002815 0.000003607 -0.000002719 0.000003034 0.000002903 0.000003541 0.000002894 -0.000001649 0.000001679 -0.000000987 0.000004588 0.000000453 -0.000002493 0.000000002 0.000001915 -0.000004994 0.000000827 295.6583999999998 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000055496 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11708.inp" -scrdir="/scratch/" chk=000055496-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055496 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000047 0.069172 0.027969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.4366436125 258 600 258 81 81 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 37 37 37 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557450 0.000000 3.562555 2.424355 0.000000 6.152812 6.212726 4.404342 0.000000 2.916128 3.410822 1.506143 3.735630 0.000000 1.867484 2.612784 2.103874 4.611278 1.582907 0.000000 4.077856 4.540684 2.543072 2.282804 1.496857 2.645842 0.000000 2.883594 1.247829 1.397656 5.169574 2.165327 1.560033 3.337986 0.000000 4.909300 3.232913 1.465604 4.875646 2.704251 3.568343 3.386152 2.617247 0.000000 4.767164 5.912392 3.887661 2.285053 2.632850 3.736733 1.453632 4.682632 4.611366 0.000000 5.112216 4.825898 3.059877 1.399542 2.588677 3.420251 1.398020 3.796971 3.647749 2.290544 0.000000 6.010376 6.790393 4.815085 1.401650 3.783984 4.787462 2.329681 5.624571 5.376974 1.439606 2.286668 0.000000 5.251332 4.158034 2.492380 5.842934 3.347107 4.357128 4.173236 3.572082 1.527897 5.116805 4.753524 6.054397 0.000000 4.858018 6.701009 4.721195 3.622159 3.327132 4.352090 2.643024 5.456730 5.459777 1.420637 3.696328 2.464754 5.630737 0.000000 7.099746 8.176752 6.181773 2.555437 5.076328 6.061929 3.683442 6.996070 6.694196 2.499971 3.672115 1.412479 7.240702 2.887202 0.000000 5.057067 4.087097 3.114663 7.009182 3.956556 4.607279 5.100070 3.750156 2.553775 6.041495 5.842122 7.141124 1.419021 6.368579 8.326496 0.000000 6.240946 5.516973 3.567061 5.927341 4.072353 5.362717 4.540213 4.812538 2.559357 5.166682 5.100088 5.985574 1.415667 5.552806 6.994991 2.444539 0.000000 6.127549 8.082412 6.083546 4.176644 4.713525 5.697048 3.853159 6.838616 6.737991 2.434231 4.653753 2.797100 6.866722 1.407505 2.471556 7.651483 6.604451 0.000000 7.127437 8.728303 6.699461 3.766650 5.429935 6.423501 4.254518 7.499711 7.267532 2.831294 4.644426 2.409606 7.575850 2.469650 1.409261 8.530290 7.249830 1.427104 0.000000 5.910817 5.399721 4.430245 8.058465 5.043120 5.759189 6.141111 5.067262 3.854021 6.875088 6.994544 8.024372 2.456073 6.967054 9.089961 1.411451 2.823059 8.149417 9.124661 0.000000 6.954049 6.552795 4.762827 7.139887 5.137768 6.383182 5.687611 5.900694 3.861238 6.122877 6.390690 7.017900 2.457663 6.231958 7.889972 2.825967 1.414655 7.176710 7.941872 2.446743 0.000000 6.810740 6.506257 5.115242 8.119585 5.554614 6.556409 6.398171 6.009094 4.368641 6.914803 7.234652 7.973529 2.840758 6.908381 8.896475 2.450564 2.449179 7.933470 8.858125 1.415895 1.413190 0.000000 2.855073 4.032698 2.177499 4.416219 1.105000 2.232795 2.160989 2.853765 3.103198 2.800597 3.456813 4.152498 3.221259 3.020798 5.285031 3.645140 3.786895 4.415828 5.366111 4.490365 4.609198 4.917696 0.000000 2.424140 3.132875 2.886423 4.336171 2.287621 1.098150 2.795260 2.280495 4.318534 3.788866 3.275778 4.609043 5.290516 4.526484 5.844189 5.651409 6.241488 5.753384 6.313541 6.836390 7.335220 7.598606 3.076518 0.000000 5.360387 2.895918 2.064707 5.594879 3.525837 4.023008 4.257777 2.724187 1.106660 5.577448 4.317377 6.263876 2.181565 6.491455 7.615579 2.839608 3.313795 7.783743 8.272060 4.182191 4.521058 4.870220 4.025524 4.705705 0.000000 5.610260 4.058757 2.106543 4.195317 3.006637 4.088871 3.171330 3.359992 1.106592 4.296731 3.126283 4.807856 2.172668 5.291475 6.083747 3.462668 2.639922 6.450133 6.786671 4.627077 4.051411 4.864268 3.504269 4.660414 1.790205 0.000000 5.403087 4.385124 2.968887 2.174140 3.005916 3.568602 2.251589 3.563038 3.424616 3.359570 1.088773 3.314227 4.762306 4.746914 4.655573 5.838311 5.271078 5.741311 5.704452 7.099607 6.644079 7.449683 4.009806 3.386823 3.837059 2.894446 0.000000 7.061171 6.856623 5.178400 1.017656 4.667970 5.455780 3.259703 5.906365 5.530060 3.269588 2.153059 2.156815 6.577202 4.551364 2.918075 7.799453 6.622433 4.934818 4.280551 8.876007 7.864154 8.908382 5.400882 5.087935 6.142986 4.744364 2.553294 0.000000 4.225706 6.413180 4.557385 4.479650 3.155797 4.080329 2.989670 5.198541 5.355235 2.194662 4.266801 3.467856 5.329139 1.095628 3.982713 5.848366 5.340033 2.176811 3.461690 6.337445 5.873458 6.352333 2.537371 4.444749 6.381202 5.398287 5.231617 5.459012 0.000000 8.060043 8.923371 6.977214 2.902567 5.979103 6.921311 4.523483 7.787313 7.412560 3.497805 4.221684 2.196715 8.045559 3.982813 1.095629 9.202696 7.761074 3.467489 2.184907 10.000143 8.693290 9.772863 6.282054 6.613259 8.274584 6.698694 5.076203 2.878336 5.078287 0.000000 4.585107 3.289627 2.993526 7.259890 3.972547 4.236332 5.276938 3.210389 2.751124 6.356784 5.985177 7.481041 2.180317 6.746732 8.738956 1.097013 3.438290 8.097357 8.989844 2.178426 3.922979 3.444577 3.807125 5.267338 2.750199 3.817794 5.871988 8.045725 6.195213 9.618687 0.000000 6.691589 5.936754 3.786749 5.275253 4.174450 5.597049 4.271409 5.146068 2.762774 4.791821 4.625233 5.384201 2.178059 5.310380 6.331247 3.439388 1.097230 6.244630 6.698206 3.920278 2.179401 3.442116 4.043670 6.341320 3.573896 2.380529 4.826167 5.879252 5.313732 7.002191 4.345172 0.000000 6.530982 8.800910 6.851381 5.271054 5.456914 6.379083 4.787799 7.566077 7.509306 3.429998 5.695962 3.892262 7.471903 2.169910 3.451702 8.132588 7.155429 1.095407 2.181061 8.477918 7.546575 8.205080 4.986597 6.496872 8.574160 7.302370 6.778376 6.025574 2.503271 4.357208 8.601937 6.883989 0.000000 8.113709 9.819748 7.790759 4.698625 6.517564 7.488946 5.348441 8.591217 8.327084 3.926623 5.681468 3.408244 8.586216 3.451648 2.168686 9.539036 8.174370 2.183797 1.095556 10.065962 8.784486 9.719252 6.412360 7.350086 9.338295 7.816262 6.722396 5.074331 4.352208 2.510709 10.032323 7.591968 2.496608 0.000000 6.135962 5.737543 5.155441 8.987790 5.756994 6.256715 6.973240 5.560464 4.727839 7.715793 7.879557 8.930671 3.446886 7.726631 9.999552 2.175207 3.918725 8.919275 9.973271 1.095670 3.440226 2.180967 5.167697 7.349658 4.928331 5.593925 7.965510 9.829039 6.998152 10.941726 2.505627 5.015945 9.175960 10.909190 0.000000 7.839394 7.575369 5.655785 7.478411 5.900979 7.250586 6.249368 6.865445 4.736953 6.489534 6.905444 7.266683 3.448050 6.512397 7.982976 3.921735 2.178960 7.280647 7.971033 3.441257 1.095776 2.179420 5.347393 8.156755 5.433310 4.732920 7.231093 8.152522 6.233838 8.732224 5.018746 2.506979 7.590856 8.719032 4.347860 0.000000 7.613306 7.503428 6.178858 9.083823 6.538685 7.520920 7.371104 7.030660 5.464384 7.777379 8.254470 8.848273 3.936504 7.631323 9.684456 3.443298 3.443061 8.565405 9.535862 2.182340 2.180159 1.095747 5.816496 8.575245 5.944927 5.939846 8.513304 9.879818 7.020910 10.569621 4.349471 4.348046 8.723279 10.334678 2.513630 2.512607 0.000000 C18H15ClN2O 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,9,13,10,7,12,6,5,8,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,22.1/rA:37ClO1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s2s3s6;s3;s7;s4s7;s4s10;s9;s10;s12;s13;s13;s14;s15s18;s16;s17;s20s21;s5;s6;s9;s9;s11;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174699 0.1781762 0.1461544 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= 13861 NPrTT= 70631 LenC2= 12072 LenP2D= 38256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1338.13768311731 -1338.03512870172 0.102554415586 -1338.30088122568 -0.265752523957 -1338.25407878485 0.046802440831 -1338.42438774005 -0.170308955198 -1338.45482517013 -0.030437430078 -1338.45671253026 -0.001887360136 -1338.45726578668 -0.000553256416 -1338.45728749665 -0.000021709974 -1338.45729189676 -0.000004400111 -1338.45737612199 -0.000084225227 -1338.45738066391 -0.000004541923 -1338.45737948082 0.000001183090 -1338.45738094007 -0.000001459247 -1338.45738096095 -0.000000020881 -1338.45738096338 -0.000000002429 -1338.45738096346 -0.000000000081 -1338.45738096345 0.000000000015 -1338.45738096 18 1.332783739958e+03 -6.699442950876e+03 2.246765186342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.06D+02 1.02D+01. AX will form 113 AO Fock derivatives at one time. 112 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.50D+01 1.65D+00. 112 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 6.65D-01 8.60D-02. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 4.42D-03 9.86D-03. 92 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.07D-07 2.75D-05. 11 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.25D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.69D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.930 35.760 201.219 11.728 -18.098 198.804 397.594 103.955 375.768 41.903 -51.768 432.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5622.200S 2017-05-25T06:55:53.000+02:00 -100.69430 -18.74977 -14.05931 -14.04316 -10.00849 -9.97192 -9.96814 -9.95024 -9.94976 -9.94950 -9.92275 -9.91713 -9.91647 -9.91628 -9.91272 -9.91236 -9.91170 -9.91124 -9.91049 -9.91047 -9.90947 -9.90593 -9.17291 -6.99890 -6.98490 -6.98475 -0.96212 -0.91287 -0.89481 -0.78862 -0.77359 -0.77157 -0.73855 -0.72241 -0.67986 -0.67889 -0.67354 -0.66440 -0.62957 -0.59703 -0.57622 -0.55261 -0.54805 -0.53970 -0.52514 -0.50036 -0.49082 -0.46742 -0.46205 -0.45130 -0.44002 -0.42705 -0.42045 -0.41338 -0.40913 -0.39445 -0.39182 -0.38911 -0.38127 -0.37870 -0.36738 -0.36312 -0.36082 -0.35851 -0.34074 -0.33651 -0.32543 -0.32098 -0.31200 -0.30695 -0.30575 -0.30357 -0.26506 -0.26311 -0.25340 -0.23417 -0.23214 -0.21865 -0.21690 -0.21303 -0.19223 -0.06123 -0.05769 -0.04544 -0.04077 -0.02161 -0.00415 0.01138 0.03709 0.06632 0.07645 0.08229 0.08697 0.09482 0.09888 0.10305 0.10988 0.11799 0.12276 0.12440 0.12558 0.13046 0.13450 0.13717 0.14475 0.15006 0.15548 0.15991 0.17003 0.18137 0.18219 0.19421 0.19734 0.20143 0.21431 0.22434 0.23121 0.23632 0.24384 0.25077 0.25903 0.26713 0.26904 0.27415 0.28250 0.28629 0.29105 0.29754 0.30136 0.31523 0.32286 0.32809 0.32907 0.32980 0.33891 0.33965 0.34022 0.34839 0.35001 0.35558 0.36057 0.36403 0.36805 0.37513 0.37984 0.38024 0.38737 0.39403 0.40184 0.40455 0.41089 0.41567 0.41799 0.42170 0.42884 0.43168 0.45278 0.45650 0.45923 0.47541 0.48229 0.48529 0.49563 0.50433 0.51184 0.52167 0.53811 0.55221 0.56034 0.57258 0.57660 0.57847 0.59859 0.60964 0.61450 0.62102 0.62545 0.63198 0.64628 0.65695 0.66537 0.67236 0.69196 0.71246 0.71651 0.72554 0.73638 0.75197 0.76196 0.76430 0.79805 0.81073 0.81782 0.83834 0.86076 0.89591 0.89780 0.90297 0.91112 0.91156 0.93370 0.94037 0.95048 0.96158 0.97292 0.98337 0.99303 1.00585 1.02384 1.04752 1.07757 1.08569 1.09426 1.10893 1.12889 1.15507 1.16296 1.18098 1.19387 1.21521 1.21738 1.24907 1.27659 1.28865 1.32590 1.33689 1.36619 1.44459 1.46861 1.47609 1.54928 1.68550 5.90551 5.90634 5.92834 8.69599 22.27725 22.30619 22.42416 22.49865 22.52396 22.54879 22.56230 22.57142 22.57833 22.60582 22.63542 22.65410 22.66165 22.67209 22.67665 22.73993 22.77096 22.78946 31.48412 31.49569 41.54198 217.57372 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.032247 -0.203485 -0.177465 -0.414399 -0.175006 -0.547200 0.420590 0.218115 -0.584237 0.103885 -0.425218 0.246956 0.489743 -0.398221 -0.350429 -0.352107 -0.420541 -0.252129 -0.213284 -0.230016 -0.219542 -0.235991 0.280779 0.302629 0.253103 0.231819 0.279921 0.310613 0.237520 0.230525 0.254809 0.231643 0.225011 0.224937 0.230445 0.227906 0.230567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N C C C C C C C C C C C C C C C C C C -0.032247 -0.203485 -0.177465 -0.103785 0.105772 -0.244571 0.420590 0.218115 -0.099315 0.103885 -0.145297 0.246956 0.489743 -0.160701 -0.119904 -0.097298 -0.188897 -0.027118 0.011653 0.000428 0.008364 -0.005424 0.00019 -1.47039516e+00 -1.71619523e+00 -1.01488750e+00 2.33930400e+02 3.57604892e+01 2.01218691e+02 1.17276124e+01 -1.80975341e+01 1.98804296e+02 -4.2672 -0.9098 -0.0015 -0.0014 4.7737 8.0387 11.6261 16.5506 25.2057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3167 16.4868 25.0973 33.2434 47.9825 64.3448 101.1201 129.8457 153.3389 184.6884 209.6428 219.6528 240.8877 272.1082 311.2721 337.2649 372.4805 402.4915 420.9074 451.3420 466.0879 517.0342 531.4143 537.5314 550.7406 575.8045 610.7755 615.5614 617.8679 640.4649 703.1656 708.3379 733.7945 751.4947 757.0906 766.0447 770.9174 793.9546 808.4724 815.7959 837.9661 853.8437 857.2901 867.5758 911.6615 931.0874 934.9566 950.7361 975.9489 980.2101 989.9745 998.5569 1012.1560 1012.4709 1026.1106 1049.3313 1081.6787 1097.0757 1100.8920 1130.7440 1140.8123 1166.0028 1170.1076 1173.6255 1189.3829 1205.2772 1211.3187 1239.0620 1250.8706 1272.1275 1301.2370 1305.7693 1325.2331 1337.6218 1353.4688 1365.4866 1387.1647 1400.6179 1426.0071 1441.9856 1458.1481 1458.5750 1484.3147 1485.1725 1557.1697 1588.2862 1595.9228 1613.6387 1632.6492 1728.7087 2990.9920 3024.5173 3048.5950 3118.2272 3119.0005 3124.1484 3127.5627 3135.3546 3135.4549 3147.9545 3148.7009 3164.6446 3165.6715 3221.6964 3609.7868 5.9907 4.1314 4.6951 8.2180 9.3444 5.6343 5.7171 6.2052 5.4459 6.0798 6.5141 4.1331 5.5357 8.4287 5.5007 2.5877 5.2095 2.8094 2.8385 4.3926 3.5480 3.5570 3.4838 1.6929 6.1858 2.6829 5.5404 6.0255 6.0782 3.2618 3.2412 2.5255 2.5365 1.3644 4.8828 3.7825 4.1635 3.0699 3.5835 1.8049 3.1132 1.5453 1.2478 5.0297 1.9735 1.7367 1.3992 5.2314 1.3103 1.3893 6.2252 1.3338 2.4986 2.8217 2.2337 3.5117 1.8885 1.6437 1.5357 1.4241 1.4525 1.1977 1.1306 1.0557 1.1218 2.1709 1.4019 1.9588 1.8883 1.9590 2.5213 1.5794 1.4478 1.8660 1.9002 1.8857 5.7880 4.8648 2.2435 2.0652 1.8435 1.7305 2.1760 3.0751 6.0481 6.1528 6.0628 6.0279 6.9359 11.8661 1.0592 1.0860 1.1029 1.0871 1.0894 1.0870 1.0851 1.0891 1.0914 1.0961 1.0955 1.1015 1.1003 1.0982 1.0810 0.0005 0.0007 0.0017 0.0054 0.0127 0.0137 0.0344 0.0616 0.0754 0.1222 0.1687 0.1175 0.1893 0.3677 0.3140 0.1734 0.4258 0.2682 0.2963 0.5272 0.4541 0.5602 0.5797 0.2882 1.1055 0.5241 1.2177 1.3452 1.3671 0.7883 0.9442 0.7466 0.8047 0.4540 1.6490 1.3078 1.4579 1.1402 1.3800 0.7077 1.2880 0.6638 0.5403 2.2305 0.9664 0.8871 0.7206 2.7861 0.7353 0.7865 3.5946 0.7836 1.5081 1.7042 1.3857 2.2782 1.3018 1.1656 1.0966 1.0728 1.1138 0.9594 0.9120 0.8567 0.9350 1.8581 1.2120 1.7718 1.7408 1.8679 2.5153 1.5867 1.4981 1.9671 2.0509 2.0716 6.5620 5.6229 2.6879 2.5301 2.3094 2.1691 2.8247 3.9963 8.6405 9.1449 9.0981 9.2476 10.8928 20.8931 5.5827 5.8532 6.0394 6.2280 6.2439 6.2508 6.2534 6.3083 6.3220 6.3995 6.3992 6.4998 6.4964 6.7158 8.2993 0.1625 0.5051 1.0418 0.1865 1.4733 1.0621 0.0754 0.2750 0.9418 2.7078 7.6585 5.6128 0.7552 7.5955 4.7918 2.8197 1.5789 0.1213 12.0647 9.1406 10.3833 22.1909 10.7890 65.1819 3.7275 14.7601 34.0834 3.9063 12.4534 1.5905 20.7617 34.1088 37.8629 97.0979 1.8495 13.7495 20.4556 21.1441 12.7188 16.0191 6.3730 0.7958 0.0768 0.8716 19.4224 24.5069 3.1374 2.9680 0.1244 0.1246 0.4841 1.3636 11.7038 5.0979 7.6891 13.3339 19.2731 22.5088 17.8231 11.0719 8.9247 4.3597 0.6493 0.0323 1.2902 9.4800 5.9540 29.1837 1.9788 29.8021 9.1768 8.3967 14.4630 49.4181 25.4042 19.6091 1.9593 50.6662 15.0881 11.1174 1.1616 46.1254 10.3066 0.1746 36.8247 0.7383 0.9496 3.2829 1.7221 484.0803 27.8323 7.9131 7.1952 6.6457 6.0225 0.7983 0.8742 4.6460 11.4877 32.3505 31.6049 21.4658 25.1159 0.1577 69.0717 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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