Gaussian 09 GINC-KIMIK2028 CBGUSER 000222385 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8128.inp" -scrdir="/scratch/" chk=000222385.chk nprocshared=4 mem=7GB #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 000222385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 4 10 10 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 28 15 29 16 30 16 31 1.7249 1.4822 1.3692 1.213 1.5294 1.5306 1.1136 1.5326 1.1099 1.108 1.5343 1.1078 1.1084 1.5347 1.1085 1.1055 1.5344 1.1054 1.1087 1.1063 1.1058 1.4844 1.4052 1.4035 1.3959 1.095 1.3965 1.0947 1.3978 1.0902 1.3975 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 10 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 117.9497 109.3711 103.0786 106.4764 114.3382 111.0682 111.8887 112.4397 109.4098 108.7858 110.1605 110.0389 105.7792 112.5011 108.5777 109.402 110.101 109.6003 106.4723 111.2203 109.2802 109.9352 109.6436 110.2809 106.3564 111.5362 109.872 109.0509 110.2575 109.5361 106.449 110.6218 110.0429 109.9757 110.0803 109.9469 106.0752 121.9577 110.7076 127.3331 118.1071 121.3473 120.5455 119.9405 119.5221 120.5374 119.9276 119.5439 120.5286 118.5954 120.6881 120.7165 118.6252 120.6943 120.6805 118.8144 118.8198 122.3658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 3 3 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 3 11 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 1 15 1 15 1 14 1 14 76.7676 -161.2158 -43.3221 1.084 -179.3398 66.9161 -55.8267 -170.9388 -48.0634 -170.8062 74.0817 -175.8504 61.4068 -53.7053 -71.1309 166.7507 50.932 47.4769 -74.6415 169.5399 174.8443 52.726 -63.0927 52.9057 -68.2838 175.342 175.2251 54.0355 -62.3387 -68.5268 170.2836 53.9094 -51.8638 -174.4409 69.2412 69.3884 -53.1887 -169.5066 -173.8144 63.6085 -52.7094 -57.803 64.0524 -179.4458 63.1736 -174.971 -58.4693 179.9607 -58.1839 58.3179 57.3385 -64.4949 178.9983 179.6943 57.8609 -58.6459 -63.4834 174.6832 58.1764 -177.388 2.7142 2.1598 -177.738 -179.9433 0.0299 -0.0447 179.9284 179.9311 -0.0733 0.0359 -179.9686 0.0221 -179.9859 -179.9507 0.0412 -0.0049 179.9862 179.9996 -0.0093 179.9958 0.0091 0.0038 -179.9829 179.9955 -0.0178 0.0045 179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7576 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00509 0.00583 0.00593 0.00796 0.01705 0.01873 0.01941 0.02038 0.02068 0.02090 0.02106 0.02114 0.02122 0.02125 0.02130 0.02132 0.03595 0.03815 0.03988 0.04184 0.04801 0.04821 0.04873 0.05483 0.05678 0.06085 0.06121 0.06361 0.07456 0.08013 0.08037 0.08092 0.08125 0.08331 0.08345 0.09137 0.12026 0.12097 0.14301 0.15755 0.15923 0.15983 0.16005 0.16038 0.17340 0.19293 0.21049 0.22021 0.23353 0.24093 0.24994 0.25010 0.25300 0.26939 0.27641 0.27830 0.27946 0.28605 0.29145 0.29738 0.30251 0.32188 0.32587 0.32728 0.32754 0.32773 0.32804 0.32906 0.33028 0.33087 0.33097 0.33116 0.33720 0.34242 0.34295 0.34681 0.34805 0.35027 0.41531 0.41871 0.45186 0.45505 0.46071 0.47632 0.50893 0.89727 RFO step: Lambda=-4.58465616D-08. 1 2 0.00050338 0.00000034 0.00000025 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.44158 2.85490 2.63338 2.37733 2.91375 2.90338 2.08944 2.92299 2.08809 2.09695 2.92474 2.09630 2.08954 2.92525 2.09368 2.09141 2.92497 2.09148 2.09317 2.09823 2.09184 2.82247 2.68111 2.68131 2.66292 2.06857 2.66534 2.06560 2.66453 2.06620 2.66427 2.06653 2.03727 1.90755 1.84559 1.86214 1.96878 1.92338 1.95130 1.96083 1.91007 1.87045 1.94386 1.91159 1.86302 1.96311 1.87240 1.90958 1.91062 1.93529 1.86944 1.94332 1.90728 1.91247 1.90590 1.92706 1.86610 1.94323 1.91316 1.90406 1.92746 1.90642 1.86781 1.93708 1.90802 1.92276 1.90849 1.92201 1.86395 2.15539 1.95456 2.17321 2.06013 2.13303 2.09003 2.10336 2.07182 2.10800 2.09977 2.08337 2.10005 2.06912 2.11161 2.10246 2.07167 2.11043 2.10108 2.07519 2.07557 2.13242 1.46340 -2.69589 -0.61600 0.00267 3.13688 1.15683 -1.01194 -3.02589 -0.89090 -3.05968 1.20956 -3.08532 1.02909 -0.98486 -1.19363 2.98764 0.96533 0.89033 -1.21158 3.04930 3.06961 0.96770 -1.05461 0.93353 -1.17332 3.07049 3.08347 0.97662 -1.06275 -1.14297 3.03336 0.99399 -0.93265 -3.07054 1.17266 1.14708 -0.99080 -3.03079 -3.07725 1.06805 -0.97194 -0.97676 1.12984 -3.11020 1.13090 -3.04569 -1.00254 -3.10528 -0.99868 1.04446 0.97494 -1.13138 3.10881 3.10456 0.99825 -1.04475 -1.12899 3.04788 1.00489 -3.13803 0.00325 -0.00391 3.13737 3.14095 -0.00005 -0.00034 -3.14134 -3.14118 -0.00186 0.00010 3.13942 0.00016 -3.14096 3.14114 0.00002 0.00031 3.14118 -3.13898 0.00189 -3.14063 0.00027 0.00049 3.14140 3.14040 -0.00051 -0.00048 -3.14138 0.00004 0.00007 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 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 0.00000 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 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00002 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00006 -0.00006 -0.00015 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00016 -0.00022 -0.00025 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00026 -0.00014 0.00003 0.00005 -0.00008 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00022 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00009 -0.00013 -0.00009 0.00009 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00005 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00017 -0.00002 -0.00014 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00126 0.00133 0.00119 0.00021 0.00034 0.00012 0.00005 0.00007 0.00017 0.00010 0.00012 0.00010 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0.00004 -0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00017 -0.00002 -0.00014 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00130 0.00138 0.00125 0.00015 0.00019 0.00011 0.00007 0.00009 0.00018 0.00015 0.00017 0.00004 0.00001 0.00003 -0.00019 -0.00014 -0.00013 -0.00015 -0.00011 -0.00010 0.00003 0.00008 0.00009 -0.00012 -0.00009 -0.00011 -0.00012 -0.00009 -0.00011 -0.00016 -0.00013 -0.00015 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 -0.00002 0.00008 0.00006 0.00006 0.00006 0.00005 0.00005 0.00009 0.00007 0.00007 -0.00103 -0.00118 -0.00099 -0.00113 -0.00012 0.00000 0.00002 0.00013 0.00017 0.00021 0.00003 0.00006 -0.00003 -0.00003 -0.00015 -0.00016 -0.00005 -0.00007 -0.00008 -0.00010 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00005 3.44178 2.85518 2.63319 2.37732 2.91379 2.90327 2.08944 2.92302 2.08806 2.09695 2.92478 2.09627 2.08956 2.92525 2.09367 2.09141 2.92497 2.09148 2.09317 2.09825 2.09184 2.82269 2.68111 2.68130 2.66293 2.06857 2.66533 2.06561 2.66452 2.06621 2.66426 2.06654 2.03730 1.90760 1.84545 1.86202 1.96889 1.92346 1.95130 1.96084 1.91005 1.87050 1.94390 1.91155 1.86300 1.96312 1.87237 1.90959 1.91060 1.93533 1.86944 1.94332 1.90724 1.91246 1.90590 1.92707 1.86613 1.94323 1.91314 1.90406 1.92748 1.90639 1.86784 1.93708 1.90803 1.92275 1.90851 1.92200 1.86395 2.15556 1.95454 2.17306 2.06007 2.13306 2.09006 2.10336 2.07182 2.10801 2.09975 2.08337 2.10007 2.06909 2.11163 2.10246 2.07167 2.11043 2.10109 2.07518 2.07556 2.13245 1.46470 -2.69451 -0.61474 0.00282 3.13706 1.15694 -1.01187 -3.02580 -0.89071 -3.05953 1.20973 -3.08527 1.02910 -0.98483 -1.19382 2.98750 0.96520 0.89018 -1.21169 3.04920 3.06964 0.96777 -1.05452 0.93341 -1.17341 3.07037 3.08336 0.97653 -1.06286 -1.14313 3.03323 0.99384 -0.93262 -3.07051 1.17267 1.14707 -0.99082 -3.03083 -3.07726 1.06804 -0.97197 -0.97680 1.12982 -3.11022 1.13081 -3.04575 -1.00261 -3.10532 -0.99870 1.04444 0.97502 -1.13132 3.10887 3.10463 0.99830 -1.04470 -1.12889 3.04796 1.00496 -3.13907 0.00208 -0.00491 3.13624 3.14083 -0.00005 -0.00033 -3.14121 -3.14101 -0.00165 0.00013 3.13948 0.00013 -3.14100 3.14099 -0.00013 0.00027 3.14112 -3.13907 0.00178 -3.14058 0.00028 0.00055 3.14141 3.14038 -0.00048 -0.00047 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.003820 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.464125e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 4 10 10 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 28 15 29 16 30 16 31 1.8212 1.5107 1.3935 1.258 1.5419 1.5364 1.1057 1.5468 1.105 1.1097 1.5477 1.1093 1.1057 1.548 1.1079 1.1067 1.5478 1.1068 1.1077 1.1103 1.107 1.4936 1.4188 1.4189 1.4092 1.0946 1.4104 1.0931 1.41 1.0934 1.4099 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 10 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 3 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 116.727 109.2945 105.7448 106.6927 112.8029 110.2016 111.8011 112.3475 109.4391 107.1691 111.3751 109.526 106.7434 112.4781 107.2804 109.411 109.4704 110.8842 107.1111 111.344 109.279 109.5763 109.2001 110.4124 106.9194 111.3391 109.616 109.0944 110.4353 109.2297 107.0179 110.9867 109.3214 110.166 109.3487 110.1232 106.7964 123.4949 111.9881 124.5156 118.0369 122.2134 119.7497 120.5139 118.7068 120.7793 120.3078 119.3681 120.324 118.5518 120.9861 120.4621 118.6982 120.9187 120.3831 118.8998 118.9216 122.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 3 3 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 3 11 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 1 15 1 15 1 14 1 83.8465 -154.4629 -35.2941 0.1529 179.7298 66.2817 -57.9801 -173.3708 -51.0447 -175.3065 69.3028 -176.7756 58.9626 -56.4281 -68.3902 171.1791 55.3096 51.0122 -69.4185 174.7119 175.8757 55.445 -60.4246 53.4874 -67.2262 175.926 176.6701 55.9564 -60.8913 -65.4874 173.799 56.9512 -53.437 -175.9287 67.1884 65.7231 -56.7686 -173.6514 -176.3135 61.1947 -55.6881 -55.964 64.7351 -178.2012 64.7959 -174.5049 -57.4412 -177.9195 -57.2204 59.8433 55.8599 -64.8231 178.1219 177.8784 57.1954 -59.8595 -64.6861 174.6309 57.576 -179.7961 0.1863 -0.2243 179.7581 179.9632 -0.0027 -0.0197 -179.9855 -179.9762 -0.1066 0.0059 179.8755 0.0091 -179.9639 179.9742 0.0012 0.0179 179.9766 -179.8504 0.1082 -179.9449 0.0157 0.0282 179.9888 179.9314 -0.0292 -0.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.59089999999992 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609622 0.000000 6.761363 2.259263 0.000000 8.087024 1.482178 2.720467 0.000000 8.681076 2.457539 3.136942 1.529358 0.000000 8.662341 2.359315 4.141504 1.530615 2.571217 0.000000 8.679468 3.033085 4.241168 2.544999 1.532563 2.974364 0.000000 8.674442 2.964453 5.023422 2.548370 2.971996 1.534263 2.523531 0.000000 9.331386 3.592014 5.281975 2.957031 2.531119 2.537054 1.534666 1.534381 0.000000 5.975077 1.369175 1.213038 2.444136 3.109442 3.633484 3.881518 4.314319 4.765281 0.000000 4.491138 2.348479 2.420504 3.738907 4.387111 4.659943 4.819612 5.076209 5.639106 1.484389 0.000000 3.985588 3.642489 2.895419 4.913546 5.443550 5.968319 5.975440 6.459939 6.939049 2.478562 1.405172 0.000000 3.986228 2.700565 3.658019 4.177912 4.894200 4.694907 4.959967 4.779886 5.503283 2.518127 1.403531 2.439065 0.000000 2.693161 4.773003 4.289346 6.146226 6.687504 7.061073 7.040001 7.401730 7.937595 3.767195 2.425077 1.395901 2.815172 0.000000 2.693037 4.096811 4.839280 5.573493 6.246889 6.018950 6.197877 5.985567 6.713455 3.793589 2.423988 2.814376 1.396469 2.449144 0.000000 1.724894 4.925042 5.063201 6.393793 7.002751 7.056061 7.109939 7.174561 7.815126 4.250240 2.766244 2.402090 2.402743 1.397773 1.397533 0.000000 8.421430 2.091212 2.461745 1.113585 2.191676 2.203117 3.513704 3.522804 3.964809 2.583845 3.990754 4.974473 4.674746 6.283409 6.048240 6.710300 0.000000 8.341287 2.667919 2.555801 2.167692 1.109865 3.509785 2.180140 3.955625 3.493772 2.802152 4.063039 4.900209 4.811332 6.176254 6.105924 6.665088 2.533281 0.000000 9.755712 3.406816 3.841875 2.158250 1.108020 2.928817 2.177200 3.452823 2.851235 4.031941 5.396496 6.396923 5.957959 7.687601 7.325172 8.064409 2.473406 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0.01628 0.06405 0.14910 0.05650 0.00411 -0.00189 -0.01510 0.02701 0.00681 0.00404 0.01241 0.09448 0.01496 -0.01765 -0.04747 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97435 1.00997 1.08783 0.92525 1.78622 1.80066 1.80208 0.22803 0.22713 0.22751 0.72025 0.90097 0.91352 0.58406 0.89254 0.95298 1.13232 0.85932 0.94169 0.90736 0.99829 1.21067 1.23818 0.18286 0.38743 0.44567 1.13243 0.85923 0.97003 0.84068 1.29985 1.07564 1.03998 0.42092 0.24087 0.34997 1.17448 0.81400 0.74718 0.58379 0.66950 0.94658 0.91944 -0.00257 0.09938 0.04384 1.17425 0.81421 0.72316 0.63242 0.92183 0.89019 0.86667 0.23692 0.10719 0.09945 1.17426 0.81418 0.72370 0.63850 0.91315 0.86748 0.89345 0.19506 0.05971 0.16484 1.17427 0.81427 0.72281 0.61915 0.90754 0.85981 0.89948 0.17278 0.06738 0.15360 1.17427 0.81427 0.72343 0.61836 0.91599 0.86976 0.88005 0.19023 0.11596 0.09591 1.17428 0.81427 0.72342 0.61720 0.89259 0.90941 0.86274 0.16458 0.16616 0.05675 1.17449 0.81384 0.80566 0.17417 0.89833 0.83835 0.76515 0.05912 0.11768 0.14497 1.17430 0.81386 0.75337 0.46277 0.90141 0.90817 0.82357 -0.05766 -0.15711 0.16178 1.17438 0.81399 0.75575 0.54954 0.91912 0.92916 0.76890 0.02949 0.19191 0.21063 1.17438 0.81396 0.75581 0.55585 0.94951 0.90203 0.76533 0.10227 0.10197 0.20120 1.17435 0.81406 0.75240 0.51015 0.94856 0.88856 0.79666 0.11810 0.01288 0.19410 1.17435 0.81406 0.75222 0.50444 0.91041 0.92225 0.80122 -0.06670 0.17582 0.21634 1.17441 0.81396 0.76016 0.59152 0.82152 0.92546 0.84224 -0.04469 0.04086 0.21386 0.51256 0.24532 0.51061 0.23703 0.51180 0.27879 0.51239 0.28772 0.51158 0.27167 0.51270 0.27909 0.51561 0.28030 0.51601 0.28010 0.51270 0.28200 0.51489 0.29183 0.51596 0.28123 0.51000 0.21643 0.51034 0.21543 0.51316 0.22563 0.51341 0.22724 -1.6713 -1.3554 0.4410 2.1966 -97.3856 -103.2791 -101.9591 3.7916 -1.8725 -0.2509 3.4890 -2.4045 -1.0845 3.7916 -1.8725 -0.2509 -146.5012 17.4560 4.1269 -19.2373 39.4359 -7.7923 -38.3684 10.1731 9.9192 -8.5204 -6293.1492 -986.7938 -509.2283 69.0533 -272.6638 -3.6335 77.8389 -221.0686 74.6048 -1158.8264 -1129.8117 -245.5633 -1.1071 -80.0235 -5.5840 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 0 223.59089999999992 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796543 0.000000 6.882357 2.336553 0.000000 8.296104 1.510747 2.783466 0.000000 8.911233 2.489811 3.308410 1.541889 0.000000 8.969627 2.429518 4.195378 1.536400 2.564017 0.000000 8.952474 3.058010 4.451242 2.565849 1.546779 2.988802 0.000000 9.012649 3.011596 5.143410 2.564020 2.989524 1.547705 2.551129 0.000000 9.639321 3.630398 5.459213 2.989411 2.555721 2.556287 1.547977 1.547827 0.000000 6.117512 1.393524 1.258028 2.473440 3.207022 3.685390 4.005347 4.397972 4.875043 0.000000 4.624710 2.394011 2.437788 3.795350 4.488412 4.772042 4.957336 5.216601 5.780842 1.493589 0.000000 4.099342 3.697097 2.881400 4.966142 5.552394 6.070211 6.135798 6.608057 7.097939 2.497171 1.418785 0.000000 4.101762 2.773234 3.712488 4.282772 5.014726 4.888186 5.103463 4.982222 5.674970 2.550189 1.418887 2.454390 0.000000 2.790509 4.849378 4.290080 6.226146 6.812039 7.208776 7.219213 7.595219 8.128286 3.802279 2.455391 1.409158 2.838406 0.000000 2.790703 4.183667 4.890306 5.693043 6.379085 6.240427 6.359979 6.223966 6.913204 3.837124 2.454059 2.834709 1.410435 2.468449 0.000000 1.821203 5.015402 5.093888 6.503050 7.138908 7.255095 7.290668 7.406282 8.023675 4.296413 2.803507 2.423461 2.426278 1.410008 1.409870 0.000000 8.583233 2.112938 2.426539 1.105684 2.185728 2.201105 3.520933 3.531747 3.990988 2.558584 3.997989 4.965981 4.744648 6.304379 6.130853 6.771281 0.000000 8.572721 2.710303 2.779033 2.175408 1.104967 3.508383 2.204393 3.987247 3.523414 2.932994 4.184393 5.035021 4.933853 6.317443 6.236793 6.807084 2.509631 0.000000 9.980546 3.430882 3.996513 2.149163 1.109660 2.853829 2.184315 3.413073 2.842024 4.116525 5.487819 6.497041 6.070962 7.804011 7.451366 8.193680 2.460143 1.777292 0.000000 10.035098 3.385238 4.793149 2.145612 2.855274 1.109314 3.414400 2.184151 2.843650 4.518221 5.733907 6.967081 5.961230 8.170083 7.326563 8.300071 2.474883 3.850763 2.697916 0.000000 8.668355 2.613350 4.354752 2.170804 3.509603 1.105740 3.983757 2.199587 3.520527 3.762187 4.680184 5.955731 4.708184 7.016922 5.988351 7.005375 2.538044 4.325737 3.853091 1.781864 0.000000 7.985650 2.769049 4.283745 2.866534 2.179832 3.396102 1.107929 2.824887 2.179860 3.619710 4.284433 5.464310 4.274202 6.421265 5.438278 6.385712 3.870817 2.511631 3.094576 4.088560 4.207977 0.000000 9.651239 4.059515 5.133955 3.515248 2.182779 3.993770 1.106724 3.514543 2.194561 4.839207 5.773172 6.841012 5.975664 7.909452 7.169872 8.029919 4.346862 2.546785 2.495761 4.243170 5.033236 1.779337 0.000000 9.746616 3.999553 6.140692 3.512603 3.994136 2.184131 3.514781 1.106761 2.194750 5.390409 6.151260 7.555610 5.798121 8.490116 6.962901 8.208853 4.361330 5.035698 4.240998 2.495044 2.543272 3.835802 4.361979 0.000000 8.054700 2.713736 5.022000 2.862893 3.395915 2.178050 2.824250 1.107659 2.179911 4.063196 4.591059 6.006908 4.121883 6.855097 5.271552 6.521175 3.879032 4.212895 4.086801 3.092414 2.500645 2.646273 3.835106 1.780282 0.000000 10.661882 4.360049 5.967921 3.378688 2.833196 2.834722 2.183219 2.183441 1.110334 5.565542 6.627946 7.911048 6.646818 9.021985 7.930457 9.005731 4.199050 3.851310 2.668524 2.671597 3.852310 3.093907 2.508606 2.509105 3.094153 0.000000 9.842531 4.404578 6.329399 4.003280 3.515786 3.516105 2.191584 2.190904 1.106956 5.636982 6.353460 7.678145 6.050190 8.587490 7.160276 8.337550 5.046218 4.368552 3.848167 3.849383 4.363716 2.503297 2.536656 2.536340 2.503691 1.780038 0.000000 4.972649 4.037914 2.538897 5.071460 5.572311 6.327468 6.370534 7.039548 7.439373 2.670748 2.168673 1.094641 3.438030 2.182356 3.929137 3.425593 4.870786 4.918460 6.407423 7.106778 6.271957 5.833858 7.001488 8.022244 6.581659 8.147410 8.116523 0.000000 4.967947 2.413638 4.024428 3.830222 4.598552 4.157501 4.496786 4.049458 4.835915 2.768674 2.174687 3.441169 1.093070 3.931408 2.177362 3.423351 4.477144 4.746589 5.634998 5.262062 3.993948 3.697149 5.438382 4.800061 3.113821 5.834663 5.152348 4.332793 0.000000 2.918223 5.829867 4.959861 7.144718 7.682760 8.196503 8.158636 8.644098 9.138194 4.679811 3.451569 2.183498 3.931706 1.093384 3.454499 2.178709 7.128924 7.095444 8.638838 9.121765 8.003265 7.379142 8.793237 9.553314 7.930428 10.007735 9.613672 2.532230 5.024740 0.000000 2.917223 4.837511 5.858334 6.313854 6.998357 6.652033 6.783710 6.429944 7.163642 4.730567 3.450567 3.928173 2.184086 3.454136 1.093560 2.177891 6.858162 6.969641 8.072711 7.758316 6.363589 5.824233 7.595110 7.049543 5.391274 8.219985 7.268737 5.022661 2.524215 4.349546 0.000000 1.1042263 0.1885916 0.1733007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7516 LenP2D= 24632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1113.60827030113 -1113.63195835902 -0.023688057887 -1113.86316886293 -0.231210503918 -1113.80966936723 0.053499495702 -1113.95549309100 -0.145823723770 -1113.96052190862 -0.005028817613 -1113.96139763893 -0.000875730314 -1113.96148375642 -0.000086117491 -1113.96148825253 -0.000004496108 -1113.96168548519 -0.000197232661 -1113.96168550006 -0.000000014873 -1113.96168566863 -0.000000168563 -1113.96168593811 -0.000000269482 -1113.96168598213 -0.000000044023 -1113.96168598459 -0.000000002457 -1113.96168598473 -0.000000000141 -1113.96168598472 0.000000000005 -1113.96168598475 -0.000000000028 -1113.96168598 18 1.110115723273e+03 -4.943074805125e+03 1.555980070242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57539921e-01 -5.33257153e-01 1.73521259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 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 0.041664031 -0.016712504 0.004877861 -0.001768290 -0.018998383 0.006974604 -0.006030293 0.062752235 -0.027500505 -0.001541131 0.007273844 0.008173498 0.000253349 0.007766576 -0.009105760 -0.005601688 0.003943305 0.007310394 0.000740053 -0.003278712 -0.005526451 0.000429560 -0.005855065 0.003588836 -0.001092128 -0.007566298 -0.002472362 0.013317620 -0.043820030 0.019147878 -0.006676576 0.007270831 -0.002700297 -0.000135090 0.008775696 -0.003804006 -0.007297076 -0.008380848 0.003866446 0.002527617 0.007138851 -0.003126933 -0.003641348 -0.006025373 0.002634779 -0.018845828 0.007714686 -0.002250994 -0.002105048 -0.003755908 -0.002181187 -0.002036085 -0.000037905 0.002820861 -0.001155944 -0.000440276 0.001927815 -0.001106400 -0.000099250 -0.001416808 -0.000269319 0.002245387 -0.001619459 -0.000414310 -0.000721245 0.000809243 -0.000297432 0.000772854 -0.001010452 -0.000565923 -0.000088630 0.001282416 -0.000363885 0.000168620 -0.001117693 -0.001813276 0.002099238 0.000341863 0.000076737 -0.001251504 -0.000241564 -0.001172285 -0.000352953 0.000201718 0.001181346 0.001191967 -0.000390713 0.002480870 0.000552340 -0.000337622 0.001258172 -0.002281546 0.000844592 0.062752235 0.010939730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.97255965824 -1113.97258078853 -0.000021130289 -1113.97258071803 0.000000070500 -1113.97258085073 -0.000000132693 -1113.97258089371 -0.000000042984 -1113.97258089857 -0.000000004862 -1113.97258089895 -0.000000000380 -1113.97258089897 -0.000000000014 -1113.97258089897 -0.000000000008 -1113.97258090 9 1.109364921136e+03 -4.901570679179e+03 1.535688194503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712259 -18.803946 -18.759562 -10.031043 -9.982207 -9.959735 -9.937783 -9.932702 -9.932209 -9.931395 -9.929885 -9.900649 -9.897752 -9.893581 -9.892581 -9.892324 -9.191280 -7.017006 -7.003438 -7.002874 -1.005222 -0.928507 -0.822021 -0.776247 -0.756336 -0.702696 -0.699332 -0.675376 -0.672751 -0.593979 -0.575140 -0.555163 -0.550334 -0.526566 -0.496242 -0.464551 -0.444329 -0.439891 -0.427138 -0.416151 -0.410759 -0.401694 -0.396997 -0.391659 -0.382591 -0.360241 -0.358958 -0.347342 -0.344068 -0.337118 -0.336298 -0.328490 -0.309636 -0.302653 -0.295811 -0.278503 -0.277056 -0.274105 -0.265223 -0.253745 -0.247973 -0.233255 -0.230192 -0.092770 -0.060176 -0.022138 -0.005409 0.050699 0.087216 0.090791 0.093159 0.100527 0.106935 0.108842 0.115730 0.123775 0.138003 0.141523 0.146777 0.151955 0.164956 0.169614 0.175430 0.180443 0.182429 0.190242 0.194050 0.204954 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217.698093 137.016881 29.115392 29.117055 15.956251 15.956707 15.959740 15.953484 15.954631 15.954716 15.954551 15.954559 15.957052 15.957101 15.958436 15.958750 15.958169 21.398076 20.479080 20.497391 20.497694 2.473859 2.793139 1.878351 2.205945 1.451993 1.635839 1.900356 1.470235 1.586246 1.831872 1.514704 1.415041 1.551823 1.425184 1.277357 1.492207 1.531416 1.296708 1.482171 1.312969 1.307359 1.440640 1.552188 1.510420 1.160551 1.417956 1.218402 1.651132 1.347761 1.359689 1.278306 1.425965 1.609238 1.481919 1.754379 1.489980 2.298154 1.471235 1.423685 1.516949 1.686553 1.768237 2.428633 1.852365 1.401460 2.672252 2.003614 2.200184 1.286564 1.578121 1.301475 1.230073 1.131461 1.175343 1.150062 1.248475 1.296806 1.110879 1.557192 1.395129 1.362265 1.404541 1.462610 1.485914 1.361966 1.507881 1.241939 1.305519 1.355149 1.402164 1.131686 1.411831 1.335650 1.538908 1.283472 1.704994 1.231451 1.754152 1.456329 1.417856 1.505023 1.530560 1.286448 1.467727 1.392755 1.639504 1.614601 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30 31 Cl O O 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 -0.001197 -0.303780 -0.229603 0.004371 -0.466289 -0.444343 -0.391100 -0.398229 -0.381393 0.208244 0.215549 -0.342876 -0.322299 -0.209809 -0.204392 -0.139300 0.242113 0.252353 0.209409 0.199886 0.216744 0.208215 0.204092 0.203887 0.205294 0.193276 0.202806 0.273573 0.274237 0.261211 0.259351 0.00000 -9.95973 -9.93778 -9.93270 -9.93221 -9.93139 -9.92988 -9.90065 -9.89775 -9.89358 -9.89258 -9.89232 -9.19128 -7.01701 -7.00344 -7.00287 -1.00522 -0.92851 -0.82202 -0.77625 -0.75634 -0.70270 -0.69933 -0.67538 -0.67275 -0.59398 -0.57514 -0.55516 -0.55033 -0.52657 -0.49624 -0.46455 -0.44433 -0.43989 -0.42714 -0.41615 -0.41076 -0.40169 -0.39700 -0.39166 -0.38259 -0.36024 -0.35896 -0.34734 -0.34407 -0.33712 -0.33630 -0.32849 -0.30964 -0.30265 -0.29581 -0.27850 -0.27706 -0.27411 -0.26522 -0.25374 -0.24797 -0.23325 -0.23019 -0.09277 -0.06018 -0.02214 -0.00541 0.05070 0.08722 0.09079 0.09316 0.10053 0.10693 0.10884 0.11573 0.12378 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97463 1.01033 1.08904 0.92832 1.78462 1.80065 1.80222 0.22865 0.22746 0.22781 0.69327 0.89670 0.91160 0.61300 0.91793 0.97187 1.13239 0.85928 0.94553 0.92078 0.98918 1.18809 1.23890 0.19768 0.38206 0.45771 1.13253 0.85916 0.97388 0.86103 1.30140 1.04808 1.02702 0.44114 0.24474 0.37047 1.17451 0.81399 0.74660 0.59616 0.66317 0.94447 0.91434 0.00008 0.09817 0.04534 1.17428 0.81421 0.72395 0.63663 0.91718 0.88553 0.86452 0.21830 0.10965 0.10378 1.17428 0.81420 0.72333 0.64497 0.90515 0.86688 0.89558 0.17431 0.06742 0.16863 1.17429 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0.21694 0.51084 0.22785 0.51098 0.23016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O 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 -0.045958 -0.311611 -0.259447 0.003173 -0.448029 -0.434750 -0.385029 -0.392067 -0.384510 0.209726 0.222512 -0.332539 -0.326873 -0.208724 -0.201258 -0.094272 0.248015 0.245294 0.202364 0.195766 0.217039 0.209865 0.200902 0.201146 0.206896 0.189960 0.203366 0.276734 0.272145 0.261306 0.258859 0.00000 -8.62217259e-01 -5.45452606e-01 1.37964071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1915 -1.3864 0.3507 2.6169 -99.1144 -103.4444 -102.2890 4.1231 -1.7772 -0.5101 2.5015 -1.8285 -0.6730 4.1231 -1.7772 -0.5101 -180.0014 14.2665 3.8345 -22.5700 43.0951 -7.8225 -44.6657 10.8064 8.6762 -8.1796 -6785.5931 -1005.4789 -493.3515 74.2603 -275.9589 -17.0050 61.5536 -222.1238 61.5166 -1221.2077 -1201.2614 -246.3542 -5.6114 -77.9396 -10.6221 0 -1113.9725809 3.919E-9 2.363E-5 1.859836,-1.3594507,-0.5003853,3.0653988,-1.3213338,-0.3792626 C01 [X(C13H15Cl1O2)] -0.8622173 -0.5454526 0.1379641 @ 0.000038307 -0.000014347 -0.000008212 0.000106074 -0.000009462 0.000011549 0.000020645 0.000048915 -0.000001501 -0.000080268 0.000016204 -0.000010232 0.000001585 0.000016674 -0.000015930 0.000009652 0.000016186 0.000014012 -0.000008743 -0.000011401 -0.000008538 0.000000146 -0.000021411 -0.000001020 0.000008279 -0.000007559 -0.000002208 -0.000123050 -0.000028971 0.000033417 0.000060141 -0.000038045 0.000000468 -0.000001130 0.000005970 -0.000012430 0.000011590 -0.000003022 0.000004653 -0.000028535 0.000007791 -0.000000361 -0.000026011 0.000023668 -0.000016983 -0.000002521 0.000001954 -0.000009988 0.000005762 -0.000005378 0.000014691 -0.000011893 0.000003957 0.000014586 -0.000002925 0.000000621 0.000006794 0.000013414 -0.000009456 0.000000791 0.000009337 -0.000004420 0.000006617 -0.000002848 0.000007641 0.000002358 -0.000005794 0.000010965 0.000001440 0.000001524 -0.000004754 -0.000000190 0.000002346 -0.000003254 -0.000008533 -0.000008329 0.000005133 0.000001299 0.000000453 0.000003597 -0.000003294 0.000000375 0.000003248 0.000008367 0.000000646 -0.000006043 -0.000008178 0.000007259 0.000006029 -0.000005629 0.000004513 -0.000011029 -0.000007817 223.59089999999992 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000222385 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5385.inp" -scrdir="/scratch/" chk=000222385-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000049 0.037753 0.011217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.314891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.5449452153 198 456 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796543 0.000000 6.882357 2.336553 0.000000 8.296104 1.510748 2.783466 0.000000 8.911233 2.489812 3.308410 1.541890 0.000000 8.969627 2.429519 4.195379 1.536401 2.564018 0.000000 8.952474 3.058011 4.451242 2.565850 1.546780 2.988802 0.000000 9.012650 3.011596 5.143410 2.564021 2.989524 1.547704 2.551129 0.000000 9.639322 3.630399 5.459214 2.989412 2.555721 2.556286 1.547977 1.547827 0.000000 6.117511 1.393524 1.258029 2.473440 3.207022 3.685390 4.005347 4.397972 4.875043 0.000000 4.624710 2.394011 2.437789 3.795350 4.488412 4.772042 4.957336 5.216601 5.780843 1.493588 0.000000 4.099342 3.697097 2.881400 4.966142 5.552394 6.070211 6.135798 6.608057 7.097939 2.497171 1.418785 0.000000 4.101761 2.773234 3.712488 4.282772 5.014726 4.888187 5.103463 4.982223 5.674970 2.550189 1.418887 2.454390 0.000000 2.790509 4.849378 4.290080 6.226146 6.812039 7.208776 7.219213 7.595220 8.128287 3.802279 2.455391 1.409157 2.838405 0.000000 2.790703 4.183666 4.890306 5.693043 6.379085 6.240427 6.359979 6.223966 6.913204 3.837123 2.454059 2.834708 1.410434 2.468449 0.000000 1.821203 5.015402 5.093888 6.503050 7.138908 7.255095 7.290669 7.406283 8.023676 4.296413 2.803508 2.423460 2.426278 1.410008 1.409871 0.000000 8.583233 2.112939 2.426539 1.105684 2.185728 2.201105 3.520933 3.531747 3.990988 2.558584 3.997989 4.965981 4.744648 6.304379 6.130852 6.771281 0.000000 8.572721 2.710303 2.779033 2.175407 1.104966 3.508383 2.204393 3.987246 3.523414 2.932994 4.184392 5.035021 4.933852 6.317442 6.236792 6.807084 2.509631 0.000000 9.980547 3.430883 3.996514 2.149163 1.109661 2.853830 2.184316 3.413074 2.842024 4.116525 5.487819 6.497041 6.070962 7.804011 7.451366 8.193681 2.460143 1.777292 0.000000 10.035098 3.385238 4.793149 2.145612 2.855275 1.109314 3.414401 2.184150 2.843649 4.518222 5.733907 6.967081 5.961230 8.170083 7.326562 8.300071 2.474883 3.850762 2.697917 0.000000 8.668355 2.613350 4.354751 2.170804 3.509603 1.105739 3.983758 2.199587 3.520526 3.762187 4.680184 5.955731 4.708184 7.016921 5.988350 7.005375 2.538044 4.325736 3.853091 1.781863 0.000000 7.985650 2.769050 4.283746 2.866534 2.179833 3.396102 1.107929 2.824887 2.179861 3.619710 4.284433 5.464309 4.274202 6.421264 5.438278 6.385713 3.870817 2.511631 3.094577 4.088561 4.207977 0.000000 9.651239 4.059515 5.133955 3.515248 2.182780 3.993770 1.106724 3.514543 2.194561 4.839207 5.773172 6.841012 5.975664 7.909452 7.169872 8.029920 4.346862 2.546785 2.495761 4.243170 5.033236 1.779338 0.000000 9.746616 3.999552 6.140692 3.512604 3.994137 2.184131 3.514781 1.106761 2.194750 5.390409 6.151261 7.555609 5.798122 8.490116 6.962901 8.208854 4.361330 5.035697 4.240998 2.495043 2.543272 3.835802 4.361979 0.000000 8.054699 2.713735 5.022000 2.862894 3.395915 2.178050 2.824250 1.107659 2.179911 4.063196 4.591059 6.006908 4.121883 6.855097 5.271551 6.521175 3.879032 4.212894 4.086801 3.092414 2.500646 2.646273 3.835106 1.780282 0.000000 10.661881 4.360049 5.967921 3.378688 2.833196 2.834722 2.183218 2.183441 1.110334 5.565542 6.627946 7.911048 6.646818 9.021985 7.930456 9.005731 4.199050 3.851309 2.668524 2.671597 3.852310 3.093907 2.508606 2.509105 3.094153 0.000000 9.842531 4.404578 6.329399 4.003280 3.515786 3.516104 2.191583 2.190904 1.106956 5.636982 6.353460 7.678145 6.050190 8.587490 7.160276 8.337551 5.046218 4.368552 3.848167 3.849383 4.363716 2.503297 2.536656 2.536341 2.503691 1.780038 0.000000 4.972649 4.037913 2.538897 5.071459 5.572310 6.327468 6.370534 7.039548 7.439373 2.670748 2.168672 1.094641 3.438030 2.182356 3.929137 3.425593 4.870785 4.918460 6.407423 7.106777 6.271956 5.833857 7.001488 8.022244 6.581658 8.147409 8.116523 0.000000 4.967948 2.413637 4.024428 3.830221 4.598552 4.157501 4.496786 4.049458 4.835915 2.768674 2.174687 3.441169 1.093070 3.931408 2.177362 3.423352 4.477144 4.746588 5.634998 5.262061 3.993948 3.697149 5.438382 4.800061 3.113821 5.834663 5.152348 4.332793 0.000000 2.918223 5.829867 4.959861 7.144717 7.682760 8.196503 8.158636 8.644098 9.138195 4.679810 3.451569 2.183498 3.931705 1.093384 3.454499 2.178709 7.128924 7.095444 8.638839 9.121765 8.003265 7.379142 8.793237 9.553314 7.930428 10.007735 9.613672 2.532230 5.024740 0.000000 2.917223 4.837510 5.858335 6.313854 6.998358 6.652033 6.783709 6.429945 7.163642 4.730567 3.450567 3.928173 2.184086 3.454137 1.093561 2.177891 6.858162 6.969640 8.072712 7.758316 6.363589 5.824232 7.595110 7.049543 5.391274 8.219985 7.268737 5.022662 2.524215 4.349546 0.000000 C13H15ClO2 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 0 223.59089999999992 AuxInfo=1/0/N:9,7,8,5,6,12,13,14,15,11,16,4,10,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:31ClOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1042262 0.1885916 0.1733007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7516 LenP2D= 24632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1113.63287293780 -1113.61004993487 0.022823002929 -1113.82557277089 -0.215522836014 -1113.02758828899 0.797984481896 -1113.89193262941 -0.864344340418 -1113.97024434100 -0.078311711588 -1113.97211410670 -0.001869765698 -1113.97231196243 -0.000197855736 -1113.97235211228 -0.000040149846 -1113.97235691854 -0.000004806260 -1113.97255835771 -0.000201439171 -1113.97255841793 -0.000000060218 -1113.97255843696 -0.000000019030 -1113.97255874289 -0.000000305937 -1113.97255879171 -0.000000048819 -1113.97255879315 -0.000000001440 -1113.97255879335 -0.000000000198 -1113.97255879338 -0.000000000031 -1113.97255879340 -0.000000000014 -1113.97255879 19 1.109365112270e+03 -4.901571111226e+03 1.535688494948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 3.72D+02 1.35D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.29D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 5.55D-01 1.52D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 5.29D-04 4.03D-03. 59 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.32D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 1.20D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 2.26D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.714 10.064 148.136 -7.239 4.915 94.676 362.154 31.657 306.770 -19.645 15.715 144.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.300S 2017-11-30T20:04:18.000+01:00 -100.71225 -18.80395 -18.75956 -10.03105 -9.98220 -9.95973 -9.93778 -9.93269 -9.93220 -9.93139 -9.92987 -9.90065 -9.89775 -9.89359 -9.89258 -9.89232 -9.19127 -7.01700 -7.00343 -7.00286 -1.00522 -0.92851 -0.82201 -0.77624 -0.75634 -0.70269 -0.69933 -0.67538 -0.67275 -0.59398 -0.57513 -0.55516 -0.55033 -0.52656 -0.49624 -0.46455 -0.44433 -0.43989 -0.42714 -0.41615 -0.41076 -0.40169 -0.39700 -0.39166 -0.38259 -0.36024 -0.35895 -0.34734 -0.34407 -0.33712 -0.33630 -0.32849 -0.30964 -0.30265 -0.29581 -0.27850 -0.27705 -0.27410 -0.26522 -0.25374 -0.24797 -0.23325 -0.23019 -0.09277 -0.06018 -0.02213 -0.00541 0.05069 0.08721 0.09079 0.09316 0.10053 0.10694 0.10884 0.11573 0.12377 0.13801 0.14152 0.14678 0.15195 0.16496 0.16961 0.17543 0.18044 0.18243 0.19024 0.19406 0.20496 0.20814 0.20884 0.21440 0.21649 0.23069 0.23793 0.25334 0.25656 0.27580 0.27637 0.28999 0.29304 0.29744 0.30228 0.31362 0.31789 0.32221 0.32838 0.33526 0.34437 0.35197 0.36118 0.36515 0.36982 0.37851 0.38358 0.39589 0.39961 0.40468 0.41240 0.41392 0.43512 0.44406 0.45241 0.46231 0.47411 0.47583 0.48764 0.49479 0.50931 0.51540 0.53100 0.54705 0.59715 0.60440 0.61022 0.62608 0.66560 0.67515 0.67913 0.68844 0.71537 0.73025 0.74973 0.76457 0.79067 0.80966 0.84914 0.85681 0.87930 0.89815 0.91537 0.92307 0.94819 0.96762 0.97547 0.98908 1.01971 1.02838 1.03898 1.04847 1.07905 1.09111 1.10950 1.11315 1.13390 1.16382 1.17091 1.18402 1.20490 1.22517 1.24312 1.29228 1.30765 1.33685 1.38838 1.42468 1.44895 1.69504 1.80762 5.86565 5.89751 5.90041 8.79667 22.25249 22.45211 22.45859 22.55058 22.55926 22.57793 22.60389 22.64547 22.65056 22.66596 22.67592 22.68334 22.75816 41.53017 41.56731 217.69810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O 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 -0.045924 -0.311600 -0.259425 0.003221 -0.447865 -0.434859 -0.384999 -0.392067 -0.384663 0.209586 0.222647 -0.332655 -0.326844 -0.208658 -0.201272 -0.094337 0.248020 0.245255 0.202330 0.195798 0.217063 0.209878 0.200893 0.201164 0.206922 0.189996 0.203380 0.276730 0.272184 0.261266 0.258838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C C C C C C C C C C -0.045924 -0.311600 -0.259425 0.251240 -0.000280 -0.021998 0.025772 0.016018 0.008713 0.209586 0.222647 -0.055925 -0.054661 0.052608 0.057566 -0.094337 0.00000 8.52342458e-01 -5.72818615e-01 -7.14585179e-02 2.24713838e+02 1.00638717e+01 1.48136303e+02 -7.23886105e+00 4.91515500e+00 9.46755827e+01 -9.1554 -3.7910 -0.0011 -0.0009 0.0006 10.9901 31.4858 35.4084 56.7710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3108 35.3918 56.7270 75.9650 95.9385 131.2664 190.7367 214.4207 231.2316 268.8927 294.6269 301.1318 358.4487 380.5332 410.1435 450.9299 457.9712 469.4060 482.0772 505.2741 621.6326 638.1138 670.8976 693.0227 740.7002 771.9217 787.3989 798.0958 823.6530 838.5749 851.1038 865.2019 873.6665 893.8588 924.8836 976.4781 987.5493 998.9046 1011.3662 1049.3554 1053.2643 1060.8735 1069.4853 1090.1150 1107.3755 1118.3303 1121.2384 1164.9488 1176.4741 1234.8553 1242.9329 1259.9439 1270.3602 1289.5396 1316.9182 1324.1700 1333.0627 1339.3695 1351.3315 1360.2932 1362.5114 1376.4481 1394.9707 1451.3813 1459.9449 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