Gaussian 09 GINC-KIMIK2080 CBGUSER 000299320 EM64L-G09RevD.01 20-Apr-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 277.0425999999998 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5585.inp" -scrdir="/scratch/" chk=000299320.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 000299320 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 17 18 10 12 9 10 12 8 12 23 11 15 16 10 13 14 11 19 20 21 22 24 25 26 27 28 29 17 30 31 18 32 33 34 35 36 37 1.7946 1.7955 1.2022 1.2099 1.4814 1.4222 1.4446 1.4962 1.4026 1.0086 1.495 1.496 1.4978 1.5709 1.5232 1.5229 1.5464 1.1136 1.1163 1.1134 1.1097 1.0971 1.0987 1.1005 1.0971 1.1005 1.0984 1.5309 1.1123 1.1144 1.5297 1.1127 1.1146 1.1052 1.1064 1.1128 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 11 11 15 6 6 6 10 10 13 5 5 5 11 11 19 3 3 5 7 7 7 9 9 21 4 4 5 8 8 8 24 24 25 8 8 8 27 27 28 7 7 7 17 17 30 7 7 7 18 18 32 1 1 1 15 15 34 2 2 2 16 16 36 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 10 12 12 12 23 23 15 16 16 10 13 14 13 14 14 11 19 20 19 20 20 5 8 8 9 21 22 21 22 22 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 125.4633 122.1931 112.322 113.2004 122.6899 124.0152 112.6177 112.3131 111.9694 101.7224 111.2951 111.0206 109.5522 109.7595 112.91 110.7522 108.6652 108.7647 110.8124 110.3652 107.3866 125.043 128.561 106.3945 106.0949 111.9236 112.9776 110.1608 110.0822 105.6534 126.2548 127.4117 106.3286 111.8738 112.2985 110.9932 107.1097 107.1881 107.089 111.845 110.956 112.2787 107.2368 107.0601 107.1835 107.1261 113.5665 110.2577 110.5566 109.3482 105.9638 108.4506 113.4004 108.9836 110.2916 109.5176 106.1316 107.9926 107.8468 108.0786 112.6812 111.8701 108.201 107.6183 107.7441 107.9332 113.1175 112.1457 108.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 12 12 12 23 23 23 8 8 23 23 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 6 6 13 13 14 14 6 6 6 10 10 10 14 14 14 6 6 6 10 10 10 13 13 13 5 5 5 19 19 19 20 20 20 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 5 5 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 19 20 11 19 20 3 8 3 8 4 6 4 6 10 13 14 10 13 14 4 5 4 5 9 21 22 9 21 22 17 30 31 17 30 31 18 32 33 18 32 33 3 5 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 -105.1361 16.8053 133.413 73.0411 -165.0174 -48.4098 -0.5445 179.87 -178.8771 1.5374 0.2247 -179.0104 178.6198 -0.6152 1.4971 -115.1005 118.2168 178.0922 61.4946 -65.1881 -179.8799 -0.6565 3.5773 -177.1993 -115.1372 124.6767 5.5612 117.3409 -2.8452 -121.9608 143.9796 -93.6585 25.0808 -88.3169 34.045 152.7843 -74.0318 48.8383 166.8094 158.1023 -79.0277 38.9435 178.6773 -1.7567 -63.4638 116.1022 61.0446 -119.3893 -69.0008 51.4827 171.321 179.294 -60.2226 59.6158 56.6392 177.1227 -63.039 69.6663 -170.6384 -50.7188 -178.6605 -58.9652 60.9545 -56.1215 63.5738 -176.5066 -155.9345 -34.6087 81.512 83.391 -155.2832 -39.1625 -35.4311 85.8947 -157.9846 -179.2587 61.7307 -60.4463 56.5214 -62.4892 175.3339 -59.7737 -178.7844 59.0387 -174.7502 66.3517 -56.1927 60.5178 -58.3803 179.0752 -55.9279 -174.826 62.6295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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= 11935 NPrTT= 58403 LenC2= 10157 LenP2D= 31776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.26D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00203 0.00338 0.00387 0.00394 0.00430 0.00461 0.00465 0.00504 0.00584 0.00805 0.00884 0.01080 0.01304 0.02662 0.04081 0.04237 0.04307 0.04378 0.04433 0.04706 0.05125 0.05370 0.05407 0.05453 0.05480 0.05630 0.05638 0.05694 0.05778 0.05791 0.05804 0.05873 0.06552 0.07968 0.09005 0.09195 0.09374 0.09493 0.12509 0.12635 0.12688 0.12742 0.13162 0.15081 0.15684 0.15946 0.15983 0.16002 0.16007 0.16014 0.16028 0.16053 0.16060 0.16277 0.18372 0.19809 0.21291 0.21849 0.22234 0.22380 0.22659 0.23281 0.23349 0.23647 0.24936 0.25073 0.25489 0.26260 0.26478 0.26672 0.28394 0.29411 0.29768 0.29855 0.30108 0.31321 0.32019 0.32125 0.32180 0.32261 0.32297 0.32329 0.32440 0.32492 0.32579 0.32715 0.33006 0.33147 0.33260 0.33621 0.33659 0.33673 0.33841 0.33910 0.34007 0.34160 0.35567 0.36799 0.39444 0.40568 0.43189 0.46483 0.86415 1.01851 RFO step: Lambda=-1.15455723D-08. 1 2 0.00098196 0.00000042 0.00000036 0.00000028 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 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 3.59027 3.58635 2.37312 2.37659 2.77236 2.64262 2.71767 2.80179 2.61354 1.92416 2.76697 2.77175 2.77843 2.94010 2.92637 2.92514 2.94655 2.08655 2.08605 2.09061 2.09842 2.08824 2.08547 2.08503 2.08822 2.08493 2.08559 2.91146 2.09549 2.09090 2.91101 2.10014 2.08828 2.08005 2.07906 2.08135 2.07984 2.20346 2.12260 1.95712 1.98820 2.17156 2.12343 2.08969 2.06295 2.08830 1.76188 1.95816 1.95919 1.91491 1.91886 1.94262 1.95281 1.87579 1.88973 1.93913 1.89665 1.90881 2.20867 2.20522 1.86927 1.97328 1.89173 1.93862 1.88059 1.90011 1.87617 2.17702 2.25789 1.84828 1.92607 1.93820 1.91110 1.89628 1.89614 1.89528 1.92650 1.91047 1.93893 1.89568 1.89600 1.89547 1.93571 1.94351 1.91168 1.90202 1.90205 1.86721 1.94039 1.94735 1.90313 1.89770 1.90376 1.86978 1.91593 1.83929 1.84799 1.96104 1.95911 1.93307 1.90481 1.83960 1.84875 1.96929 1.95514 1.93822 -1.77633 0.35694 2.41712 1.36165 -2.78827 -0.72809 -0.00270 -3.13804 -3.14097 0.00688 0.00048 3.14148 3.13892 -0.00326 0.00579 -2.03181 2.04841 -3.13937 1.10622 -1.09675 3.13891 -0.00206 0.00077 -3.14020 -1.49290 2.70662 0.64920 1.95778 -0.12589 -2.18331 1.91055 -2.25129 -0.18954 -1.54463 0.57671 2.63846 -1.31584 0.80591 2.86775 2.13459 -2.02686 0.03499 3.14049 -0.00734 -1.07348 2.06188 1.06845 -2.07937 -1.21423 0.88972 2.98259 3.12549 -1.05375 1.03913 0.99769 3.10164 -1.08867 1.21543 -2.98209 -0.88894 -3.12144 -1.03577 1.05738 -0.99593 1.08974 -3.10030 -2.89464 -0.80456 1.22518 1.29192 -2.90119 -0.87145 -0.80896 1.28112 -2.97233 3.13702 1.09642 -1.09594 0.99151 -1.04909 3.04174 -1.04037 -3.08097 1.00986 -3.13173 1.11265 -1.09008 1.00099 -1.03782 3.04264 -1.03250 -3.07131 1.00915 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00035 -0.00031 -0.00034 -0.00050 -0.00045 -0.00048 -0.00033 -0.00038 -0.00037 -0.00021 -0.00026 -0.00025 0.00060 0.00060 0.00063 0.00046 0.00046 0.00049 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00002 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00008 0.00008 0.00006 0.00006 0.00007 0.00005 0.00006 0.00006 0.00004 0.00058 0.00053 0.00053 0.00052 0.00048 0.00048 0.00058 0.00054 0.00054 -0.00007 -0.00012 -0.00009 -0.00001 -0.00006 -0.00003 -0.00001 -0.00006 -0.00003 -0.00004 -0.00009 -0.00004 -0.00006 -0.00011 -0.00006 -0.00007 -0.00013 -0.00008 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00005 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00005 0.00009 0.00001 0.00015 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00007 -0.00004 0.00002 -0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00005 -0.00006 0.00005 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00008 -0.00004 -0.00006 -0.00013 -0.00010 -0.00011 -0.00006 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00008 0.00011 0.00010 -0.00082 -0.00078 -0.00080 -0.00090 -0.00101 -0.00101 -0.00002 -0.00012 -0.00012 0.00078 0.00078 0.00080 -0.00011 -0.00011 -0.00009 0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00004 0.00005 0.00005 0.00006 0.00007 0.00008 0.00006 0.00007 0.00008 0.00011 0.00011 0.00009 0.00011 0.00010 0.00008 0.00010 0.00010 0.00008 0.00087 0.00083 0.00081 0.00082 0.00078 0.00077 0.00088 0.00084 0.00083 -0.00005 -0.00006 -0.00008 0.00005 0.00004 0.00002 0.00006 0.00005 0.00003 0.00000 -0.00003 -0.00005 -0.00003 -0.00006 -0.00008 -0.00003 -0.00005 -0.00008 3.59030 3.58636 2.37313 2.37659 2.77236 2.64260 2.71772 2.80180 2.61349 1.92416 2.76692 2.77171 2.77843 2.94014 2.92636 2.92512 2.94663 2.08656 2.08606 2.09060 2.09841 2.08824 2.08546 2.08503 2.08823 2.08493 2.08559 2.91146 2.09547 2.09092 2.91102 2.10014 2.08827 2.08006 2.07905 2.08135 2.07985 2.20349 2.12258 1.95710 1.98821 2.17150 2.12347 2.08978 2.06296 2.08844 1.76187 1.95815 1.95920 1.91490 1.91885 1.94265 1.95283 1.87582 1.88975 1.93913 1.89661 1.90878 2.20869 2.20520 1.86928 1.97334 1.89168 1.93864 1.88055 1.90007 1.87620 2.17697 2.25792 1.84829 1.92609 1.93820 1.91109 1.89628 1.89612 1.89529 1.92654 1.91045 1.93894 1.89567 1.89599 1.89546 1.93573 1.94345 1.91173 1.90196 1.90210 1.86721 1.94041 1.94738 1.90310 1.89767 1.90374 1.86980 1.91592 1.83932 1.84796 1.96101 1.95914 1.93308 1.90476 1.83964 1.84874 1.96930 1.95512 1.93823 -1.77641 0.35690 2.41706 1.36151 -2.78837 -0.72820 -0.00276 -3.13807 -3.14098 0.00690 0.00052 3.14150 3.13892 -0.00329 0.00578 -2.03180 2.04838 -3.13937 1.10624 -1.09677 3.13891 -0.00203 0.00076 -3.14018 -1.49282 2.70673 0.64930 1.95696 -0.12667 -2.18411 1.90965 -2.25230 -0.19055 -1.54465 0.57659 2.63834 -1.31506 0.80668 2.86855 2.13448 -2.02697 0.03490 3.14052 -0.00734 -1.07347 2.06185 1.06848 -2.07938 -1.21419 0.88976 2.98264 3.12555 -1.05368 1.03920 0.99776 3.10171 -1.08859 1.21554 -2.98198 -0.88885 -3.12134 -1.03567 1.05746 -0.99583 1.08983 -3.10022 -2.89377 -0.80373 1.22600 1.29274 -2.90041 -0.87068 -0.80808 1.28195 -2.97150 3.13697 1.09636 -1.09602 0.99156 -1.04905 3.04176 -1.04031 -3.08092 1.00989 -3.13173 1.11262 -1.09013 1.00096 -1.03788 3.04256 -1.03253 -3.07136 1.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004954 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163774e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 17 18 10 12 9 10 12 8 12 23 11 15 16 10 13 14 11 19 20 21 22 24 25 26 27 28 29 17 30 31 18 32 33 34 35 36 37 1.8999 1.8978 1.2558 1.2576 1.4671 1.3984 1.4381 1.4826 1.383 1.0182 1.4642 1.4667 1.4703 1.5558 1.5486 1.5479 1.5592 1.1042 1.1039 1.1063 1.1104 1.105 1.1036 1.1034 1.105 1.1033 1.1036 1.5407 1.1089 1.1065 1.5404 1.1113 1.1051 1.1007 1.1002 1.1014 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 8 8 12 11 11 15 6 6 6 10 10 13 5 5 5 11 11 19 3 3 5 7 7 7 9 9 21 4 4 5 8 8 8 24 24 25 8 8 8 27 27 28 7 7 7 17 17 30 7 7 7 18 18 32 1 1 1 15 15 34 2 2 2 16 16 36 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 10 12 12 12 23 23 15 16 16 10 13 14 13 14 14 11 19 20 19 20 20 5 8 8 9 21 22 21 22 22 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 126.2492 121.6159 112.1347 113.9154 124.4209 121.6633 119.7303 118.1983 119.6507 100.9481 112.1945 112.2531 109.7164 109.9425 111.3039 111.8875 107.475 108.2737 111.1037 108.6698 109.367 126.5476 126.3499 107.1015 113.0604 108.3879 111.0745 107.7498 108.8682 107.4968 124.7338 129.3677 105.8985 110.3558 111.0508 109.4979 108.6486 108.6406 108.5916 110.3804 109.4618 111.0925 108.6144 108.6327 108.6022 110.9079 111.3549 109.5309 108.9779 108.9795 106.9835 111.1761 111.5749 109.0412 108.7302 109.0773 107.1305 109.7746 105.3838 105.8822 112.3591 112.2486 110.7567 109.1375 105.4015 105.9255 112.8318 112.0212 111.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 12 12 12 23 23 23 8 8 23 23 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 6 6 13 13 14 14 6 6 6 10 10 10 14 14 14 6 6 6 10 10 10 13 13 13 5 5 5 19 19 19 20 20 20 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 5 5 5 5 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 19 20 11 19 20 3 8 3 8 4 6 4 6 10 13 14 10 13 14 4 5 4 5 9 21 22 9 21 22 17 30 31 17 30 31 18 32 33 18 32 33 3 5 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 -101.776 20.4512 138.4908 78.0166 -159.7562 -41.7165 -0.1547 -179.7967 -179.9641 0.394 0.0273 179.9938 179.8468 -0.1868 0.332 -116.4139 117.3652 -179.8724 63.3817 -62.8393 179.8461 -0.1182 0.0443 -179.92 -85.5366 155.0778 37.1965 112.1726 -7.213 -125.0943 109.4664 -128.9896 -10.8598 -88.501 33.0429 151.1727 -75.3918 46.1751 164.3098 122.3028 -116.1303 2.0045 179.9366 -0.4205 -61.506 118.1369 61.2179 -119.1393 -69.5703 50.9771 170.8898 179.0775 -60.3751 59.5376 57.1636 177.7109 -62.3764 69.6389 -170.861 -50.9323 -178.8456 -59.3454 60.5833 -57.0629 62.4373 -177.634 -165.8504 -46.0979 70.1977 74.0217 -166.2258 -49.9301 -46.35 73.4025 -170.3019 179.7378 62.8202 -62.7927 56.8093 -60.1083 174.2788 -59.6089 -176.5264 57.8606 -179.4348 63.75 -62.4568 57.3524 -59.4628 174.3304 -59.1578 -175.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.0425999999998 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.048524 0.000000 7.670436 8.103565 0.000000 8.121720 4.386827 4.640237 0.000000 7.190425 5.911667 2.330609 2.370276 0.000000 9.369592 6.697824 3.559587 2.343799 2.278941 0.000000 4.026978 4.034604 5.134617 4.138766 3.714209 5.634161 0.000000 9.402900 7.832676 2.503531 3.591001 2.398265 1.496196 6.037318 0.000000 5.767989 5.289865 2.980358 2.962473 1.481408 3.696673 2.430722 3.845765 0.000000 7.942024 7.315775 1.202249 3.541369 1.422232 2.379367 4.855064 1.570903 2.581103 0.000000 5.103365 4.703584 3.888301 3.343265 2.491883 4.385186 1.495016 4.670528 1.546434 3.529318 0.000000 8.163431 5.444375 3.530884 1.209945 1.444612 1.402617 4.332876 2.420622 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0.17828 0.17863 0.15151 1.17435 0.81403 0.72687 0.81210 0.93529 0.75718 0.93982 0.21266 0.07783 0.20946 0.50549 0.24711 0.50466 0.23792 0.51188 0.24259 0.51411 0.25537 0.49211 0.19070 0.51243 0.26344 0.51067 0.25069 0.50791 0.24572 0.51246 0.26368 0.50791 0.24624 0.51088 0.25304 0.51168 0.26306 0.51086 0.25573 0.51157 0.26296 0.51176 0.25973 0.51073 0.22441 0.50730 0.21967 0.50047 0.15785 0.50829 0.23412 5.3228 0.1395 -1.0897 5.4350 -117.6364 -148.4839 -118.9696 6.7872 -0.3961 -6.0942 10.7269 -20.1206 9.3937 6.7872 -0.3961 -6.0942 379.2216 -28.1136 5.7886 125.4502 60.2477 1.7325 65.5491 -11.1738 -6.0723 7.3919 -8023.5083 -3014.9441 -510.5705 -369.1397 58.9866 -157.2470 -266.6563 104.9566 -213.2751 -2067.3754 -1393.1752 -554.4091 -124.8852 58.4499 -72.2967 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 0 277.0425999999998 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148633 0.000000 6.940755 8.473857 0.000000 8.004999 5.076458 4.708577 0.000000 6.767556 6.360219 2.371523 2.389743 0.000000 9.011776 7.395491 3.570993 2.387658 2.251813 0.000000 4.159358 4.155285 5.110800 4.341302 3.795471 5.735128 0.000000 8.875180 8.419668 2.512721 3.627136 2.378186 1.482644 6.067016 0.000000 5.381003 5.523019 3.018742 2.931710 1.467069 3.652568 2.522650 3.814012 0.000000 7.350484 7.737747 1.255803 3.551707 1.398414 2.344150 4.849830 1.555832 2.556175 0.000000 5.132135 4.898194 3.893744 3.405152 2.507799 4.403616 1.464219 4.661860 1.559247 3.506862 0.000000 7.902081 6.096745 3.564572 1.257637 1.438130 1.383023 4.490492 2.402813 2.536248 2.353568 3.272604 0.000000 9.632474 9.508183 3.115825 4.625636 3.456421 2.516132 7.229017 1.548570 4.789224 2.538566 5.906183 3.489265 0.000000 9.610607 9.231860 3.117910 4.634859 3.467405 2.516449 6.735083 1.547917 4.803102 2.541552 5.272986 3.497173 2.556539 0.000000 2.822034 5.190201 5.462292 5.680331 4.713550 6.833053 1.466745 6.919138 3.353999 5.527868 2.534833 5.666861 7.986857 7.533949 0.000000 5.004416 2.809180 6.363555 4.487659 4.693260 6.312304 1.470280 6.925628 3.579358 5.907469 2.517971 5.002426 8.135898 7.588365 2.539050 0.000000 1.899890 5.491550 5.908893 6.183538 5.217744 7.409047 2.477479 7.483099 3.763062 6.038931 3.525635 6.205711 8.325730 8.322498 1.540677 3.337208 0.000000 5.746579 1.897813 6.682635 3.909502 4.683596 6.069674 2.484149 6.904556 3.689220 6.041876 3.191311 4.701089 7.964644 7.793526 3.636006 1.540441 3.930088 0.000000 4.803691 6.330222 2.647920 3.955878 2.084301 4.312289 2.917997 4.127855 1.104155 2.654922 2.211379 3.397768 4.899774 5.100018 3.261551 4.202339 3.439784 4.442185 0.000000 5.475644 4.896745 3.913090 2.698483 2.094388 3.960875 2.672945 4.396900 1.103889 3.333331 2.179863 2.696690 5.213937 5.559101 3.614771 3.411836 3.713147 3.084781 1.801700 0.000000 6.117314 4.489467 4.396733 2.804943 2.635226 4.034248 2.095188 4.573999 2.169545 3.739774 1.106301 2.901036 5.931834 5.096176 3.406489 2.524246 4.443724 3.027390 3.089064 2.576108 0.000000 5.200845 5.848259 3.563714 4.172692 2.839998 4.672146 2.132206 4.640730 2.187277 3.432388 1.110433 3.784452 5.937931 4.978643 2.702981 3.292595 3.894319 4.217296 2.476921 3.086244 1.787639 0.000000 9.947755 7.726389 4.540090 2.717279 3.225578 1.018219 6.524099 2.223000 4.568744 3.338367 5.233004 2.104269 2.944250 2.941462 7.703232 6.944307 8.293765 6.589711 5.290230 4.760121 4.716942 5.543360 0.000000 10.702800 10.132163 4.142594 5.104463 4.331283 2.860109 8.121571 2.193104 5.729922 3.506263 6.768764 4.069921 1.105047 2.785594 8.962384 8.932938 9.349807 8.701689 5.938993 6.104082 6.661349 6.810804 2.910470 0.000000 9.364629 9.176403 3.410310 4.413792 3.407279 2.727655 7.102770 2.200834 4.595816 2.795484 5.899896 3.413967 1.103582 3.520738 7.865141 7.971098 8.019430 7.632076 4.686164 4.812389 5.979454 6.102998 3.162285 1.794137 0.000000 9.590820 10.221064 2.873028 5.505683 3.951626 3.452679 7.572067 2.180832 5.154830 2.764835 6.266009 4.308308 1.103351 2.813741 8.153296 8.620524 8.462574 8.580526 5.043030 5.700178 6.443031 6.145562 3.974425 1.793859 1.792119 0.000000 10.683400 9.874631 4.143795 5.114149 4.340696 2.861470 7.685917 2.192836 5.742155 3.508528 6.224590 4.077806 2.785001 1.105039 8.561712 8.438221 9.347429 8.546488 6.105607 6.402271 5.930262 5.993262 2.908982 2.556880 3.794516 3.148507 0.000000 9.566988 9.957031 2.874091 5.512873 3.960382 3.452428 7.088634 2.179752 5.166839 2.766490 5.656265 4.314079 2.813515 1.103297 7.697456 8.091338 8.458009 8.416841 5.241313 6.024112 5.661627 5.198144 3.972119 3.149870 3.829702 2.620410 1.793515 0.000000 9.327842 8.681341 3.415215 4.430994 3.427739 2.728575 6.218634 2.200834 4.622066 2.801659 4.766213 3.428644 3.521237 1.103648 7.061221 6.987942 8.015337 7.324847 5.040008 5.434495 4.472563 4.398932 3.157706 3.794837 4.372860 3.830743 1.794006 1.792248 0.000000 2.952231 5.238980 6.436930 6.473826 5.684819 7.723450 2.136701 7.853370 4.373332 6.503777 3.328413 6.551754 8.993127 8.356779 1.108886 2.689978 2.171288 3.994796 4.351431 4.609454 4.016788 3.393676 8.555475 9.944584 8.915000 9.164365 9.373537 8.523315 7.785818 0.000000 2.977726 6.156233 4.817791 5.905535 4.529251 6.674032 2.112037 6.534639 3.317564 5.085746 2.582178 5.657692 7.588237 7.022542 1.106456 3.410115 2.169508 4.528853 3.000163 3.872923 3.571922 2.317309 7.600632 8.586734 7.570914 7.627485 8.091404 7.048967 6.573061 1.780629 0.000000 5.894962 2.938384 6.598192 4.471959 4.885160 6.237584 2.144413 6.919222 4.021183 6.057131 2.737783 5.019393 8.250057 7.400169 3.261440 1.111346 4.317934 2.169680 4.768981 4.008235 2.360189 3.348842 6.783236 8.963588 8.203911 8.778126 8.189064 7.962695 6.676122 3.261727 3.945343 0.000000 4.630311 2.958869 7.210551 5.569893 5.696948 7.400402 2.107855 7.962245 4.478664 6.867222 3.422854 6.086387 9.150895 8.607491 2.567070 1.105070 3.211056 2.169540 4.937291 4.289984 3.569123 4.048972 8.046435 9.980624 8.964426 9.585863 9.485766 9.054052 7.992345 2.322679 3.575690 1.783186 0.000000 2.435302 4.847461 6.758153 6.342535 5.765718 7.857089 2.793535 8.107742 4.303149 6.743230 4.040482 6.569864 8.948373 9.021559 2.208053 3.168244 1.100716 3.510489 4.172945 3.995906 4.787325 4.605261 8.673211 9.936730 8.563007 9.183683 10.003354 9.255506 8.694921 2.540540 3.104226 4.237346 2.839301 0.000000 2.442138 5.868226 5.220915 5.783148 4.633624 6.835378 2.791444 6.835187 3.230494 5.381057 3.459465 5.691031 7.530106 7.794935 2.206281 3.827688 1.100190 4.147278 2.726136 3.137326 4.434917 3.875977 7.743123 8.574734 7.151298 7.638969 8.808676 7.905285 7.622836 3.103843 2.523288 4.808554 3.959601 1.811174 0.000000 6.413463 2.434142 6.151907 2.850071 3.963774 5.097387 2.814902 6.050246 3.247276 5.356352 2.988772 3.747857 7.095999 6.980121 4.161174 2.214212 4.528991 1.101401 4.170104 2.600418 2.599740 4.067350 5.553094 7.766208 6.767201 7.793465 7.661701 7.684445 6.558865 4.690125 4.878248 2.540990 3.108130 4.282949 4.524609 0.000000 5.260300 2.441164 6.836453 4.414395 4.965884 6.508399 2.792558 7.258585 3.830035 6.293355 3.647918 5.128003 8.165903 8.285675 3.637696 2.203563 3.480304 1.100606 4.388125 3.050892 3.755526 4.679176 7.080811 8.961928 7.711987 8.731727 9.072294 8.845506 7.928695 4.078722 4.586358 3.101937 2.520459 2.885714 3.611265 1.815294 0.000000 0.3604732 0.1634654 0.1194254 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= 219 219 219 219 219 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 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= 11935 NPrTT= 58403 LenC2= 10164 LenP2D= 31718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1663.88832477054 -1663.72535976173 0.162965008808 -1664.14954308337 -0.424183321634 -1664.19849373087 -0.048950647501 -1664.27192029717 -0.073426566301 -1664.28057841294 -0.008658115768 -1664.28119813641 -0.000619723474 -1664.28123669464 -0.000038558228 -1664.28124002569 -0.000003331049 -1664.28140978862 -0.000169762932 -1664.28140978041 0.000000008217 -1664.28141001446 -0.000000234053 -1664.28141028935 -0.000000274893 -1664.28141032514 -0.000000035785 -1664.28141032676 -0.000000001618 -1664.28141032694 -0.000000000184 -1664.28141032701 -0.000000000070 -1664.28141032698 0.000000000029 -1664.28141033 18 1.658712779875e+03 -7.122964905015e+03 2.199685927097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09414774e+00 5.48956780e-02 -4.28728185e-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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024470635 -0.027021433 -0.010678461 -0.015344279 0.033644680 0.001889708 0.003568696 -0.076278756 -0.011714370 -0.044820801 0.049529798 0.016891918 0.009172986 -0.001871002 0.000509033 -0.011533533 -0.025115228 0.000269976 -0.005733890 0.000091889 -0.027980505 -0.014048313 0.007727834 0.002879224 0.012200063 0.002588630 0.003145403 -0.009044100 0.083790969 0.014914020 0.000088805 0.001989681 0.008920264 0.052293409 -0.046976338 -0.017904052 0.008569186 -0.006966866 0.008148326 0.004621166 -0.004511998 -0.011859653 0.005700986 0.000699725 0.007696970 -0.002303091 -0.009733089 0.008263716 0.014098049 0.016747404 0.013045237 0.019601856 -0.019243585 0.001639223 0.002595541 0.006092126 -0.001221491 0.001507655 -0.001020587 -0.009269913 -0.002636876 -0.001646685 0.004466404 -0.002566255 -0.000001792 0.002291100 0.001134279 0.008899622 0.000791684 0.003665752 0.004503550 -0.002606159 -0.003760783 0.000933842 0.002414216 -0.000104517 -0.002805899 -0.002131551 0.004590466 0.003805211 0.001849741 0.000579394 -0.003221044 0.001223833 -0.004421412 0.001295414 -0.000511440 -0.001147258 0.001728074 0.000597443 -0.002396572 0.004315147 0.004776797 0.002347821 -0.000291349 -0.001314684 0.005911566 -0.000332185 0.000915818 0.001928688 -0.000707734 -0.002307432 0.000349154 0.002102305 -0.004768781 -0.007735677 -0.001600239 0.000597922 -0.002457526 -0.001140092 -0.003869484 0.083790969 0.016700144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1664.30360615459 -1664.30363765027 -0.000031495684 -1664.30363751792 0.000000132345 -1664.30363791750 -0.000000399572 -1664.30363794395 -0.000000026457 -1664.30363796395 -0.000000019995 -1664.30363796424 -0.000000000290 -1664.30363796431 -0.000000000071 -1664.30363796436 -0.000000000046 -1664.30363796 9 1.658160504791e+03 -7.088460957471e+03 2.182597039043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -100.683899 -100.679863 -18.769249 -18.762537 -14.067966 -14.049628 -14.014494 -10.052108 -10.028717 -9.990471 -9.955999 -9.952342 -9.949747 -9.946694 -9.945326 -9.944410 -9.916148 -9.915659 -9.162492 -9.158481 -6.988032 -6.984052 -6.974800 -6.974557 -6.970783 -6.970502 -1.001259 -0.972551 -0.912107 -0.866437 -0.854087 -0.768610 -0.760215 -0.741155 -0.714355 -0.685421 -0.653972 -0.651315 -0.614085 -0.604947 -0.570176 -0.569231 -0.543490 -0.534368 -0.485002 -0.469600 -0.461438 -0.451484 -0.446719 -0.429454 -0.419809 -0.409095 -0.403729 -0.398268 -0.397079 -0.384732 -0.381224 -0.379349 -0.365545 -0.362056 -0.359896 -0.352429 -0.350319 -0.348266 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2.306583 2.492912 3.026536 2.930726 2.978137 2.912604 3.054451 2.771225 2.777069 2.684800 2.713883 2.696661 2.613523 2.769417 2.913188 2.804067 2.789081 2.944330 3.013844 3.027160 2.894595 2.872766 3.177842 2.964620 2.934236 3.037270 2.977268 3.120130 2.757107 2.709833 2.762239 2.580344 2.660138 3.102113 2.592165 2.850861 2.579469 2.682965 2.795507 2.689363 2.827778 2.744933 2.798432 2.790793 2.768243 2.989934 3.371765 2.889401 3.834389 3.998061 3.320546 5.131125 5.188965 16.521988 16.530222 16.522072 16.529817 16.559008 16.563858 34.754758 34.772449 57.397546 57.406306 57.407321 57.407545 57.408766 57.406771 57.378389 57.398263 57.380147 57.382613 57.386221 80.072379 80.071475 80.075843 105.844760 105.842127 561.694188 561.735661 1.658160504791D+03 PT5182.800S 2018-04-20T04:00:40.000+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 Cl O O N N N 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 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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 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 -100.68390 -100.67986 -18.76925 -18.76254 -14.06797 -14.04963 -14.01449 -10.05211 -10.02872 -9.99047 -9.95600 -9.95234 -9.94975 -9.94669 -9.94533 -9.94441 -9.91615 -9.91566 -9.16249 -9.15848 -6.98803 -6.98405 -6.97480 -6.97456 -6.97078 -6.97050 -1.00126 -0.97255 -0.91211 -0.86644 -0.85409 -0.76861 -0.76022 -0.74116 -0.71436 -0.68542 -0.65397 -0.65131 -0.61408 -0.60495 -0.57018 -0.56923 -0.54349 -0.53437 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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 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 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 N 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 0.74383 1.22404 0.97392 1.01248 1.07978 0.92927 1.79744 1.78791 1.80207 0.22825 0.22897 0.22791 0.85008 0.72904 0.90857 0.87848 0.69134 0.98160 0.74383 1.22405 0.97392 1.01241 1.07972 0.92966 1.79729 1.78761 1.80256 0.22826 0.22898 0.22789 0.84817 0.72523 0.91460 0.87312 0.68855 0.99216 1.13253 0.85915 0.97697 0.85132 1.30019 1.03847 1.03590 0.43841 0.21556 0.36896 1.13251 0.85919 0.97308 0.85399 1.19383 1.12314 1.06516 0.36881 0.30416 0.38257 1.15922 0.83099 0.82757 0.69589 0.98244 0.97783 1.12821 0.10036 0.07598 0.41174 1.15910 0.83118 0.81560 0.73929 0.96374 0.97972 1.18364 0.13701 0.15780 0.45094 1.15910 0.83136 0.80322 0.67739 0.91407 0.91080 1.26077 0.04422 0.03608 0.46946 1.17441 0.81395 0.73625 0.50299 0.89242 0.75848 0.89423 0.03450 -0.01441 0.03142 1.17434 0.81416 0.73893 0.63542 0.74929 0.96455 0.92265 0.03379 0.17736 0.14518 1.17453 0.81403 0.78865 0.26253 0.87931 0.86501 0.74169 0.08217 0.07998 0.15709 1.17433 0.81423 0.73441 0.63128 0.78177 0.96042 0.88991 0.02283 0.23605 0.15241 1.17448 0.81439 0.79274 0.11887 0.86238 0.85055 0.78797 0.11523 0.12409 0.15545 1.17425 0.81429 0.72646 0.69916 0.88602 0.92894 0.89485 0.16901 0.20491 0.17554 1.17425 0.81428 0.72644 0.69931 0.91609 0.94240 0.85161 0.20433 0.22944 0.11683 1.17435 0.81427 0.73642 0.61065 0.92240 0.82403 0.88506 0.16380 0.10263 0.09853 1.17435 0.81425 0.73692 0.60751 0.91215 0.81928 0.89689 0.18176 0.07225 0.11910 1.17456 0.81401 0.74307 0.76053 0.89069 0.74896 0.92192 0.22996 0.13804 0.14555 1.17453 0.81402 0.73973 0.77203 0.90502 0.74017 0.92396 0.23234 0.12067 0.15481 0.50999 0.24200 0.50964 0.24483 0.51352 0.24004 0.51382 0.25269 0.48711 0.18745 0.50947 0.27201 0.50887 0.25749 0.50614 0.24549 0.50946 0.27175 0.50615 0.24516 0.50901 0.25991 0.51248 0.25334 0.51253 0.25225 0.51193 0.25371 0.51343 0.25604 0.51172 0.22361 0.51180 0.22200 0.50834 0.18941 0.51081 0.23473 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.074981 -0.078012 -0.217450 -0.256424 -0.190215 -0.418026 -0.106481 0.175752 -0.355668 0.155011 -0.397649 0.203857 -0.673424 -0.674981 -0.332151 -0.334471 -0.567299 -0.577271 0.248004 0.245533 0.246441 0.233487 0.325439 0.218519 0.233631 0.248377 0.218799 0.248686 0.231085 0.234188 0.235218 0.234357 0.230538 0.264674 0.266198 0.302249 0.254458 0.00000 2.19675950e+00 1.72234083e-01 -5.22765856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5836 0.4378 -1.3287 5.7562 -115.0864 -154.2533 -120.1795 6.2260 2.4944 -6.1013 14.7533 -24.4136 9.6602 6.2260 2.4944 -6.1013 376.1325 -12.6884 -14.0610 139.9559 40.6086 -21.6828 64.0353 -8.9230 -21.1643 -0.4244 -7596.5674 -3332.2525 -566.3773 -43.3137 297.8198 17.1232 -180.1762 240.7879 -137.4116 -2122.2122 -1368.7693 -613.4685 -63.5736 147.7224 -8.2817 0 -1664.303638 7.46E-9 7.659E-6 10.9687489,-18.1509041,7.1821553,4.62886,1.8545164,-4.5361936 C01 [X(C11H19Cl2N3O2)] 2.1967595 0.1722341 -0.5227659 @ -0.000000100 0.000004509 0.000014677 0.000006662 -0.000003128 -0.000008840 0.000001577 -0.000009078 0.000002389 -0.000009127 0.000007797 -0.000004323 -0.000012174 0.000008635 -0.000006856 -0.000013447 0.000007874 0.000000378 -0.000012843 -0.000006312 0.000017289 0.000012977 -0.000014202 -0.000006050 0.000008210 -0.000001587 0.000003430 -0.000006218 0.000003578 0.000001679 -0.000008640 0.000005896 -0.000010208 0.000027935 0.000002235 -0.000013310 0.000000982 0.000000565 -0.000001869 -0.000003163 -0.000005115 -0.000004106 0.000002157 -0.000004033 0.000005392 0.000007933 0.000018889 -0.000012811 -0.000001464 0.000004985 0.000011694 0.000002712 0.000016162 0.000008053 -0.000005096 -0.000003813 0.000003812 -0.000000514 0.000002970 0.000006879 -0.000002897 -0.000004791 0.000001856 0.000002733 -0.000007039 0.000003719 0.000000723 -0.000006716 -0.000012825 -0.000000949 -0.000003665 -0.000006661 0.000003441 0.000002827 -0.000007462 -0.000001546 0.000001429 -0.000003645 -0.000003864 -0.000009423 -0.000011241 -0.000004873 -0.000007201 -0.000001762 -0.000000331 -0.000009709 -0.000005270 0.000001533 -0.000001052 0.000016029 -0.000002925 -0.000008855 0.000003631 -0.000003571 -0.000001218 0.000001941 0.000001259 0.000000124 0.000007177 0.000002437 0.000010016 0.000012025 -0.000001071 0.000006641 0.000007104 0.000005483 -0.000003025 -0.000007883 0.000006060 0.000004829 -0.000004031 277.0425999999998 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000299320 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H19Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.0425999999998 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6489.inp" -scrdir="/scratch/" chk=000299320-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 000299320 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000247 0.000052 0.069155 0.026027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.3997649914 234 532 234 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 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 0 277.0425999999998 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148633 0.000000 6.940756 8.473857 0.000000 8.005000 5.076457 4.708577 0.000000 6.767556 6.360219 2.371522 2.389744 0.000000 9.011776 7.395491 3.570994 2.387658 2.251814 0.000000 4.159358 4.155284 5.110800 4.341302 3.795472 5.735128 0.000000 8.875180 8.419668 2.512721 3.627136 2.378186 1.482645 6.067017 0.000000 5.381003 5.523019 3.018742 2.931710 1.467069 3.652568 2.522651 3.814012 0.000000 7.350484 7.737747 1.255803 3.551707 1.398413 2.344149 4.849831 1.555832 2.556175 0.000000 5.132136 4.898193 3.893744 3.405152 2.507799 4.403616 1.464220 4.661861 1.559247 3.506862 0.000000 7.902081 6.096745 3.564572 1.257637 1.438130 1.383024 4.490492 2.402813 2.536248 2.353568 3.272604 0.000000 9.632475 9.508182 3.115824 4.625635 3.456420 2.516131 7.229017 1.548569 4.789224 2.538565 5.906183 3.489264 0.000000 9.610607 9.231860 3.117909 4.634859 3.467405 2.516450 6.735083 1.547917 4.803102 2.541552 5.272986 3.497174 2.556538 0.000000 2.822034 5.190200 5.462292 5.680331 4.713550 6.833053 1.466744 6.919139 3.354000 5.527868 2.534833 5.666861 7.986858 7.533949 0.000000 5.004415 2.809180 6.363555 4.487659 4.693261 6.312304 1.470280 6.925628 3.579358 5.907469 2.517970 5.002426 8.135898 7.588365 2.539050 0.000000 1.899891 5.491550 5.908893 6.183538 5.217743 7.409047 2.477479 7.483098 3.763061 6.038931 3.525634 6.205710 8.325730 8.322497 1.540677 3.337208 0.000000 5.746579 1.897813 6.682635 3.909503 4.683596 6.069675 2.484149 6.904557 3.689220 6.041876 3.191311 4.701089 7.964644 7.793526 3.636006 1.540441 3.930088 0.000000 4.803691 6.330222 2.647920 3.955878 2.084301 4.312289 2.917997 4.127856 1.104155 2.654922 2.211378 3.397768 4.899774 5.100018 3.261551 4.202339 3.439784 4.442184 0.000000 5.475645 4.896745 3.913090 2.698483 2.094388 3.960875 2.672946 4.396900 1.103889 3.333332 2.179863 2.696690 5.213937 5.559101 3.614771 3.411836 3.713147 3.084781 1.801700 0.000000 6.117314 4.489467 4.396734 2.804943 2.635227 4.034249 2.095189 4.573999 2.169546 3.739774 1.106301 2.901036 5.931834 5.096177 3.406490 2.524246 4.443724 3.027390 3.089064 2.576108 0.000000 5.200845 5.848258 3.563715 4.172693 2.839999 4.672147 2.132206 4.640731 2.187278 3.432388 1.110434 3.784453 5.937931 4.978643 2.702981 3.292595 3.894318 4.217295 2.476921 3.086244 1.787640 0.000000 9.947756 7.726389 4.540090 2.717279 3.225579 1.018219 6.524100 2.223000 4.568744 3.338366 5.233004 2.104269 2.944250 2.941462 7.703232 6.944308 8.293765 6.589711 5.290231 4.760121 4.716942 5.543361 0.000000 10.702800 10.132162 4.142594 5.104463 4.331283 2.860109 8.121571 2.193104 5.729922 3.506263 6.768764 4.069921 1.105047 2.785594 8.962385 8.932938 9.349807 8.701689 5.938993 6.104082 6.661350 6.810805 2.910470 0.000000 9.364629 9.176402 3.410310 4.413792 3.407278 2.727655 7.102771 2.200834 4.595816 2.795483 5.899896 3.413967 1.103582 3.520737 7.865141 7.971098 8.019429 7.632076 4.686164 4.812388 5.979454 6.102999 3.162285 1.794138 0.000000 9.590820 10.221063 2.873027 5.505682 3.951626 3.452678 7.572067 2.180831 5.154830 2.764834 6.266009 4.308307 1.103351 2.813740 8.153296 8.620523 8.462574 8.580526 5.043030 5.700177 6.443031 6.145562 3.974425 1.793860 1.792119 0.000000 10.683400 9.874631 4.143794 5.114149 4.340696 2.861470 7.685917 2.192836 5.742155 3.508527 6.224590 4.077806 2.785000 1.105039 8.561713 8.438221 9.347429 8.546488 6.105607 6.402271 5.930262 5.993262 2.908982 2.556880 3.794516 3.148506 0.000000 9.566988 9.957030 2.874091 5.512873 3.960382 3.452428 7.088634 2.179752 5.166839 2.766490 5.656266 4.314078 2.813514 1.103296 7.697457 8.091338 8.458009 8.416841 5.241313 6.024111 5.661627 5.198144 3.972118 3.149870 3.829702 2.620410 1.793515 0.000000 9.327842 8.681341 3.415214 4.430994 3.427739 2.728576 6.218634 2.200835 4.622066 2.801658 4.766213 3.428644 3.521237 1.103649 7.061221 6.987941 8.015336 7.324847 5.040008 5.434494 4.472563 4.398932 3.157706 3.794838 4.372861 3.830743 1.794007 1.792247 0.000000 2.952231 5.238980 6.436930 6.473826 5.684820 7.723450 2.136701 7.853370 4.373332 6.503778 3.328413 6.551754 8.993127 8.356779 1.108886 2.689977 2.171288 3.994796 4.351431 4.609454 4.016788 3.393676 8.555476 9.944584 8.915000 9.164365 9.373537 8.523315 7.785818 0.000000 2.977726 6.156233 4.817791 5.905535 4.529251 6.674032 2.112037 6.534639 3.317564 5.085746 2.582178 5.657692 7.588236 7.022542 1.106457 3.410115 2.169509 4.528853 3.000163 3.872923 3.571922 2.317308 7.600632 8.586734 7.570913 7.627485 8.091403 7.048967 6.573060 1.780629 0.000000 5.894963 2.938384 6.598192 4.471959 4.885160 6.237584 2.144413 6.919222 4.021184 6.057131 2.737783 5.019393 8.250057 7.400169 3.261440 1.111347 4.317934 2.169680 4.768980 4.008234 2.360188 3.348841 6.783236 8.963588 8.203911 8.778126 8.189064 7.962694 6.676121 3.261727 3.945343 0.000000 4.630312 2.958869 7.210552 5.569894 5.696949 7.400402 2.107855 7.962246 4.478664 6.867223 3.422855 6.086388 9.150895 8.607491 2.567070 1.105070 3.211056 2.169540 4.937291 4.289985 3.569123 4.048972 8.046436 9.980624 8.964426 9.585863 9.485767 9.054052 7.992345 2.322679 3.575691 1.783186 0.000000 2.435303 4.847462 6.758153 6.342536 5.765719 7.857090 2.793535 8.107742 4.303150 6.743231 4.040483 6.569864 8.948373 9.021559 2.208053 3.168244 1.100716 3.510489 4.172946 3.995907 4.787326 4.605261 8.673212 9.936731 8.563007 9.183683 10.003355 9.255506 8.694921 2.540541 3.104227 4.237347 2.839301 0.000000 2.442138 5.868226 5.220915 5.783149 4.633624 6.835378 2.791445 6.835188 3.230495 5.381058 3.459466 5.691031 7.530106 7.794936 2.206282 3.827688 1.100190 4.147278 2.726137 3.137327 4.434918 3.875977 7.743124 8.574735 7.151298 7.638969 8.808676 7.905285 7.622836 3.103843 2.523288 4.808555 3.959602 1.811174 0.000000 6.413463 2.434142 6.151907 2.850071 3.963774 5.097387 2.814902 6.050246 3.247276 5.356352 2.988772 3.747858 7.095999 6.980121 4.161174 2.214212 4.528991 1.101401 4.170103 2.600418 2.599740 4.067350 5.553094 7.766208 6.767201 7.793465 7.661701 7.684444 6.558865 4.690125 4.878249 2.540990 3.108130 4.282950 4.524610 0.000000 5.260301 2.441164 6.836453 4.414396 4.965884 6.508399 2.792559 7.258586 3.830036 6.293355 3.647918 5.128003 8.165903 8.285675 3.637696 2.203563 3.480304 1.100606 4.388125 3.050892 3.755526 4.679176 7.080811 8.961928 7.711986 8.731727 9.072294 8.845506 7.928695 4.078723 4.586359 3.101937 2.520460 2.885714 3.611266 1.815294 0.000000 C11H19Cl2N3O2 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 0 277.0425999999998 AuxInfo=1/0/N:13,14,17,18,15,16,11,9,10,12,8,1,2,6,7,5,3,4/E:(1,2)(3,4)(5,6)(12,13)/CRV:9.3,10.3,17.1,18.1/rA:37ClClO1O1NNNCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s3s5s8;s7s9;s4s5s6;s8;s8;s7;s7;s1s15;s2s16;s9;s9;s11;s11;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3604732 0.1634654 0.1194254 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= 11935 NPrTT= 58403 LenC2= 10164 LenP2D= 31718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1663.90101573161 -1663.99544775854 -0.094432026929 -1664.08910296776 -0.093655209220 -1663.44242765265 0.646675315107 -1664.26098908331 -0.818561430656 -1664.30060273096 -0.039613647649 -1664.30355585665 -0.002953125697 -1664.30369799118 -0.000142134527 -1664.30374485450 -0.000046863325 -1664.30374910210 -0.000004247594 -1664.30360641558 0.000142686521 -1664.30360689246 -0.000000476886 -1664.30360662221 0.000000270251 -1664.30360699875 -0.000000376533 -1664.30360701801 -0.000000019260 -1664.30360701840 -0.000000000395 -1664.30360701847 -0.000000000067 -1664.30360701846 0.000000000004 -1664.30360702 18 1.658160571874e+03 -7.088460990823e+03 2.182597046939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501058. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.81D+02 6.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D+02 1.99D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.80D-01 6.50D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.43D-04 1.89D-03. 66 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.99D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.45D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.768 6.353 191.296 -3.991 -2.303 115.149 283.719 23.172 355.732 -10.991 -11.206 181.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.600S 2018-04-20T04:11:58.000+02:00 -100.68390 -100.67988 -18.76924 -18.76254 -14.06797 -14.04963 -14.01445 -10.05211 -10.02871 -9.99047 -9.95600 -9.95234 -9.94976 -9.94669 -9.94531 -9.94441 -9.91615 -9.91566 -9.16250 -9.15850 -6.98804 -6.98407 -6.97480 -6.97456 -6.97080 -6.97052 -1.00126 -0.97255 -0.91211 -0.86643 -0.85408 -0.76861 -0.76022 -0.74115 -0.71435 -0.68542 -0.65397 -0.65131 -0.61408 -0.60495 -0.57017 -0.56923 -0.54349 -0.53436 -0.48500 -0.46960 -0.46143 -0.45148 -0.44672 -0.42945 -0.41981 -0.40909 -0.40373 -0.39827 -0.39708 -0.38473 -0.38122 -0.37935 -0.36555 -0.36206 -0.35989 -0.35243 -0.35032 -0.34827 -0.34602 -0.33471 -0.32951 -0.32599 -0.32170 -0.25708 -0.25257 -0.25112 -0.25030 -0.24841 -0.24539 -0.24039 -0.22969 -0.18320 -0.06855 -0.03048 -0.02009 -0.00856 0.03972 0.05815 0.06442 0.06752 0.07890 0.08593 0.09097 0.09446 0.09766 0.10323 0.10479 0.10930 0.11668 0.12188 0.12907 0.13515 0.14198 0.14421 0.15191 0.15427 0.15657 0.16144 0.16742 0.17504 0.18211 0.18526 0.18688 0.19159 0.20036 0.20756 0.21614 0.22103 0.22845 0.23841 0.24475 0.26119 0.26715 0.27486 0.27758 0.27875 0.28468 0.29882 0.30181 0.30591 0.31588 0.33134 0.33704 0.34939 0.35738 0.36196 0.37297 0.38028 0.38138 0.38607 0.39443 0.40170 0.40587 0.42910 0.43548 0.44415 0.45568 0.46325 0.47029 0.49386 0.50945 0.52117 0.54078 0.55871 0.57774 0.59661 0.62086 0.63029 0.64963 0.66166 0.68449 0.70621 0.70968 0.71236 0.72301 0.72747 0.73872 0.76450 0.77375 0.78478 0.79959 0.80785 0.82471 0.83819 0.85190 0.86731 0.88445 0.89673 0.89914 0.91109 0.93058 0.93194 0.95033 0.96709 0.98677 1.01045 1.02062 1.03468 1.04151 1.07130 1.07600 1.08192 1.08319 1.09599 1.10560 1.11319 1.12148 1.15010 1.15423 1.16659 1.18043 1.21650 1.23827 1.24156 1.29745 1.36059 1.38009 1.42840 1.46607 1.51540 1.68457 1.69988 5.90862 5.90986 5.91258 5.91489 5.92670 5.93286 8.65227 8.68631 22.34897 22.41694 22.45218 22.49646 22.50866 22.56464 22.57755 22.60238 22.61775 22.62183 22.63588 31.44844 31.49525 31.50735 41.53629 41.54124 217.52393 217.56305 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.074997 -0.078009 -0.217451 -0.256468 -0.190240 -0.418060 -0.106433 0.175855 -0.355792 0.155011 -0.397400 0.203866 -0.673522 -0.674938 -0.332152 -0.334374 -0.567181 -0.577492 0.248033 0.245555 0.246390 0.233390 0.325451 0.218523 0.233643 0.248391 0.218794 0.248675 0.231083 0.234168 0.235204 0.234344 0.230534 0.264657 0.266160 0.302280 0.254502 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 N C C C C C C C C C C C -0.074997 -0.078009 -0.217451 -0.256468 -0.190240 -0.092609 -0.106433 0.175855 0.137796 0.155011 0.082380 0.203866 0.027035 0.023615 0.137220 0.130503 -0.036364 -0.020709 0.00000 -2.22949947e+00 9.81889486e-02 3.84360792e-01 1.97767742e+02 6.35269902e+00 1.91295935e+02 -3.99091854e+00 -2.30296587e+00 1.15149106e+02 -6.8371 -0.0007 0.0018 0.0027 1.5232 6.0002 14.1735 20.7221 24.2748 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 13.6097 20.5754 24.1253 28.2825 45.7081 57.4262 82.8862 91.6880 103.1354 116.4677 136.1796 190.3421 195.4347 198.1845 204.5438 229.7314 248.5326 265.4133 285.0169 289.8789 303.5408 312.7956 366.4751 389.0257 437.8694 467.5776 469.1559 476.8712 577.8300 605.4429 620.3841 653.4917 663.7276 697.2887 711.5967 735.3306 761.6494 773.2006 782.9929 846.3274 884.2410 924.4704 936.5065 975.7029 993.8422 1002.6879 1005.4215 1024.2750 1032.7247 1048.3776 1051.0467 1103.7465 1114.9305 1137.6468 1171.8205 1174.5089 1201.4186 1230.7050 1235.6621 1244.7392 1260.2410 1270.7057 1286.5277 1307.7902 1326.4833 1329.0258 1341.0059 1355.2854 1363.4910 1369.9997 1374.8672 1376.7778 1385.3169 1400.9273 1447.7245 1448.9073 1455.2934 1457.7081 1462.9603 1465.0609 1469.3047 1472.3261 1477.4769 1484.5148 1650.1344 1707.2684 2947.8609 2952.9531 2970.7129 2989.8928 2991.8472 3020.1977 3035.5474 3043.1926 3045.9866 3053.5284 3053.8820 3089.2809 3092.0821 3093.4788 3102.7322 3107.4604 3137.0906 3142.4606 3605.3568 7.7792 7.4408 6.3720 9.9747 4.0441 5.0267 2.3268 2.9235 3.3745 2.9105 6.7795 5.6169 4.4996 1.1017 3.0207 1.3037 2.6501 2.9486 2.6298 4.0409 4.7531 2.8015 4.4990 4.4592 3.6157 2.7244 2.0216 1.5162 4.0851 8.6647 3.3802 6.4294 5.8154 8.9713 6.0595 8.3527 1.2189 1.2064 1.1520 4.2688 3.1357 2.2608 1.5023 1.8879 1.5678 1.8459 1.3191 2.3667 3.0102 3.5783 3.7339 2.0729 1.5663 1.3309 4.4081 4.1107 2.1498 2.0977 1.3037 1.3022 2.0827 1.4824 1.1762 1.4322 1.4926 1.3216 1.6502 1.8739 1.3950 1.7787 1.6139 1.1933 1.3827 1.3527 1.0879 1.1118 1.0812 1.0461 1.0491 1.0854 1.0956 1.0903 1.0664 1.0651 10.6283 9.7894 1.0663 1.0642 1.0618 1.0348 1.0353 1.0600 1.0968 1.1005 1.0588 1.0915 1.0587 1.1009 1.1070 1.1003 1.1010 1.1004 1.1130 1.1127 1.0800 0.0008 0.0019 0.0022 0.0047 0.0050 0.0098 0.0094 0.0145 0.0211 0.0233 0.0741 0.1199 0.1013 0.0255 0.0745 0.0405 0.0964 0.1224 0.1259 0.2001 0.2580 0.1615 0.3560 0.3976 0.4084 0.3509 0.2622 0.2031 0.8036 1.8713 0.7665 1.6177 1.5094 2.5700 1.8078 2.6610 0.4166 0.4249 0.4161 1.8015 1.4445 1.1384 0.7763 1.0589 0.9124 1.0934 0.7856 1.4629 1.8916 2.3172 2.4303 1.4879 1.1472 1.0149 3.5663 3.3411 1.8282 1.8720 1.1728 1.1887 1.9488 1.4103 1.1470 1.4432 1.5474 1.3754 1.7485 2.0280 1.5280 1.9669 1.7974 1.3327 1.5634 1.5641 1.3434 1.3752 1.3491 1.3096 1.3229 1.3727 1.3935 1.3926 1.3715 1.3830 17.0511 16.8116 5.4596 5.4676 5.5210 5.4504 5.4601 5.6967 5.9548 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