Gaussian 09 GINC-KIMIK2067 CBGUSER 000298031 EM64L-G09RevD.01 21-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 285.5957999999998 0 1 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30362.inp" -scrdir="/scratch/" chk=000298031.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 000298031 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 35 16 16 16 16 16 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 19 8 12 9 12 10 11 11 18 17 13 16 17 9 10 21 11 22 13 23 24 14 15 25 26 27 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 1.7908 1.4372 1.4596 1.4293 1.4568 1.4606 1.4373 1.4232 1.4445 1.2211 1.4745 1.4861 1.4103 1.5535 1.549 1.1057 1.5495 1.1075 1.538 1.1126 1.1017 1.5113 1.5144 1.1176 1.1165 1.0962 1.1004 1.0987 1.0956 1.0979 1.1019 1.5318 1.1124 1.1199 1.4967 1.0933 1.0953 1.0965 1.1041 1.1088 1.1025 1.1029 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 8 9 10 11 13 13 16 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 13 4 4 4 5 5 9 2 2 2 3 3 14 7 7 7 10 10 25 12 12 12 27 27 28 12 12 12 30 30 31 7 7 7 19 19 33 6 6 7 5 5 5 35 35 36 1 1 1 16 16 38 17 17 17 40 40 41 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 12 11 18 16 17 17 9 10 21 10 21 21 8 11 22 11 22 22 8 13 23 13 23 23 5 9 24 9 24 24 3 14 15 14 15 15 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 7 20 20 35 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 110.4389 110.0331 110.1228 114.7046 116.9769 124.4512 118.5584 104.7302 112.5706 104.8535 105.5985 115.7128 113.2238 105.566 110.5215 105.8974 105.0802 116.5429 112.9985 105.8678 104.7887 106.4098 115.9366 110.3533 112.6402 108.7335 107.3968 105.7354 103.8358 113.1524 117.6723 104.3128 107.7315 110.2575 107.4513 109.993 116.3731 111.1859 110.1482 110.7129 108.4445 110.1761 106.0198 111.8712 110.8823 110.9927 107.4458 108.3999 107.0507 111.7516 111.0214 111.3658 107.8654 107.6062 107.0148 109.9802 110.1147 109.1491 110.9888 109.5134 107.0314 118.2563 123.2338 118.4993 109.8864 110.0886 102.5557 111.6117 111.1925 111.146 108.0255 107.8899 108.0148 112.7447 111.3798 108.6218 109.7497 114.2267 111.4118 107.1151 106.8026 107.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 12 8 8 8 12 12 12 9 9 9 11 11 11 10 10 10 18 18 18 11 11 11 16 16 16 17 17 17 13 13 13 17 17 17 13 13 16 16 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 8 8 8 22 22 22 4 4 4 8 8 8 23 23 23 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 7 7 7 33 33 33 34 34 34 6 6 6 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 12 12 12 9 9 9 12 12 12 10 10 10 11 11 11 11 11 11 18 18 18 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 9 10 21 3 14 15 8 11 22 2 14 15 8 13 23 5 9 24 4 9 24 35 36 37 10 25 26 10 25 26 19 33 34 19 33 34 6 20 6 20 3 11 22 3 11 22 3 11 22 4 13 23 4 13 23 4 13 23 4 5 24 4 5 24 4 5 24 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 38 39 1 38 39 1 38 39 40 41 42 40 41 42 11.9544 -102.274 134.2196 -21.0605 -135.0466 96.9923 -15.2619 97.8575 -139.4331 22.3674 136.5523 -95.8665 25.427 148.4739 -92.0022 88.8411 -22.9288 -149.3634 63.9883 178.1097 -53.1712 68.0449 -55.2764 -173.6343 -81.6011 38.6404 155.5771 97.0337 -142.7247 -25.788 -95.2347 27.3835 144.6006 86.047 -151.3349 -34.1177 -178.2588 2.8886 0.356 -178.4966 1.9892 -114.8794 119.1825 121.0304 4.1619 -121.7762 -112.8954 130.236 4.2979 96.3111 -19.3684 -148.9361 -17.3878 -133.0673 97.365 -144.9744 99.346 -30.2217 -102.6559 142.2703 16.37 10.7729 -104.3008 129.7988 138.8801 23.8063 -102.094 142.3587 21.1142 -94.5111 -101.3548 137.4007 21.7754 27.101 -94.1435 150.2312 -71.9127 48.0153 166.8664 176.2122 -63.8598 54.9914 52.4391 172.3671 -68.7817 65.0438 -174.4801 -55.3396 179.5437 -59.9802 59.1604 -58.0041 62.472 -178.3875 172.3575 53.2333 -69.1754 50.2565 -68.8678 168.7235 -67.6987 173.1771 50.7684 16.9368 137.231 -101.143 -164.2715 -43.9773 77.6487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12556 LenP2D= 39666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.46D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00231 0.00352 0.00397 0.00526 0.00544 0.00589 0.00763 0.00819 0.01004 0.01090 0.01371 0.01523 0.02172 0.02812 0.03814 0.03858 0.04032 0.04227 0.04395 0.04845 0.04929 0.05121 0.05321 0.05432 0.05470 0.05747 0.05812 0.05852 0.05862 0.05887 0.05898 0.06071 0.06520 0.07224 0.07526 0.07651 0.07756 0.08521 0.08911 0.08984 0.09199 0.09340 0.09845 0.10086 0.10575 0.10863 0.12614 0.12944 0.14347 0.14755 0.15209 0.15556 0.15852 0.15973 0.15998 0.16000 0.16001 0.16007 0.16018 0.16043 0.16058 0.16124 0.16188 0.16267 0.16475 0.19499 0.20007 0.21521 0.21742 0.22118 0.22442 0.22857 0.24594 0.25075 0.25399 0.25603 0.26089 0.26789 0.27952 0.29170 0.30376 0.31340 0.31559 0.31666 0.31911 0.32158 0.32360 0.32398 0.32711 0.32781 0.32906 0.33090 0.33182 0.33312 0.33377 0.33425 0.33496 0.33677 0.33750 0.33830 0.33898 0.33996 0.34051 0.34114 0.34168 0.34228 0.34351 0.34658 0.34906 0.35082 0.35547 0.37352 0.38545 0.39072 0.40448 0.41131 0.42245 0.48629 0.89776 RFO step: Lambda=-8.46958475D-08. 1 2 3 0.00167721 0.00000185 0.00000000 0.00000122 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.57307 2.78505 2.82559 2.76476 2.80710 2.82116 2.78208 2.73519 2.78194 2.40222 2.78944 2.80284 2.65195 2.95788 2.92773 2.08181 2.93103 2.07839 2.91104 2.09705 2.09050 2.88416 2.90128 2.09266 2.07823 2.08475 2.08137 2.08495 2.08671 2.08592 2.08347 2.90504 2.08537 2.08311 2.88069 2.09552 2.08855 2.07899 2.07996 2.07520 2.07866 2.08473 2.09198 1.92181 1.90313 1.84145 1.97845 2.05084 2.18456 2.04539 1.83307 1.98306 1.87757 1.82300 1.98623 1.95921 1.84822 1.99040 1.87539 1.83180 1.99863 1.92143 1.82231 1.87163 1.89038 2.05667 1.88452 1.92985 1.95156 1.85554 1.85725 1.85016 1.95757 1.99102 1.82502 1.89225 1.92233 1.88376 1.94105 1.99128 1.96865 1.91244 1.92550 1.86907 1.90473 1.88066 1.92187 1.91772 1.92047 1.90386 1.89745 1.90216 1.91637 1.91479 1.93310 1.89415 1.89828 1.90663 1.92770 1.90588 1.90550 1.91752 1.90413 1.90289 2.09216 2.12549 2.06537 1.93137 1.93624 1.84616 1.91015 1.91522 1.92398 1.90487 1.84232 1.85151 1.96711 1.94458 1.94640 1.87203 1.97418 1.93004 1.91591 1.88677 1.88332 0.10530 -1.87637 2.22691 -0.31729 -2.32352 1.76964 -0.35655 1.64860 -2.49985 0.41767 2.42985 -1.65662 0.67727 2.87237 -1.32770 1.41675 -0.59482 -2.72346 1.15124 -3.11709 -0.93355 1.07550 -1.04823 -3.13450 -1.29138 0.78894 2.85675 1.92696 -2.27591 -0.20809 -1.69237 0.41811 2.49711 1.37869 -2.79401 -0.71501 3.09431 -0.02804 0.02926 -3.09310 0.15143 -1.95980 2.21444 2.24307 0.13184 -1.97711 -1.89755 2.27441 0.16546 1.50122 -0.57214 -2.77289 -0.48648 -2.55984 1.52260 -2.64656 1.56327 -0.63748 -1.73979 2.46418 0.30141 0.27501 -1.80421 2.31621 2.43412 0.35490 -1.80787 2.80326 0.69796 -1.33325 -1.43281 2.74508 0.71386 0.74567 -1.35963 2.89234 -1.09442 1.00304 3.09751 -3.06190 -0.96444 1.13003 1.05452 -3.13121 -1.03674 1.13642 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0.00002 -0.00002 0.00003 0.00003 0.00011 -0.00014 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00003 -0.00006 -0.00012 -0.00007 0.00014 0.00001 0.00007 0.00010 -0.00014 0.00004 -0.00002 0.00010 -0.00008 -0.00013 -0.00006 -0.00007 0.00039 0.00047 0.00048 0.00047 0.00038 0.00032 -0.00051 -0.00042 -0.00043 0.00017 0.00022 0.00024 -0.00048 -0.00036 -0.00047 0.00031 0.00029 0.00029 0.00064 0.00056 0.00062 -0.00043 -0.00041 -0.00048 -0.00233 -0.00231 -0.00238 -0.00222 -0.00230 -0.00217 -0.00047 -0.00055 -0.00043 0.00212 0.00246 0.00022 0.00056 -0.00020 -0.00013 0.00000 -0.00034 -0.00027 -0.00014 -0.00039 -0.00031 -0.00019 0.00004 -0.00008 0.00005 0.00006 -0.00006 0.00007 0.00012 0.00000 0.00013 0.00043 0.00043 0.00049 0.00040 0.00039 0.00046 0.00038 0.00038 0.00044 -0.00098 -0.00087 -0.00098 -0.00091 -0.00079 -0.00091 -0.00106 -0.00095 -0.00106 -0.00116 -0.00106 -0.00118 -0.00130 -0.00120 -0.00132 -0.00129 -0.00120 -0.00131 -0.00127 -0.00124 -0.00108 -0.00114 -0.00111 -0.00095 -0.00127 -0.00125 -0.00108 0.00038 0.00049 0.00027 0.00047 0.00057 0.00035 0.00043 0.00053 0.00031 -0.00192 -0.00196 -0.00212 -0.00227 -0.00230 -0.00247 3.57334 2.78514 2.82556 2.76472 2.80711 2.82121 2.78202 2.73542 2.78200 2.40228 2.78944 2.80299 2.65185 2.95797 2.92782 2.08178 2.93104 2.07834 2.91095 2.09705 2.09047 2.88416 2.90119 2.09262 2.07823 2.08477 2.08141 2.08497 2.08675 2.08592 2.08350 2.90491 2.08533 2.08313 2.88065 2.09554 2.08860 2.07901 2.07996 2.07520 2.07866 2.08479 2.09202 1.92175 1.90319 1.84133 1.97830 2.05097 2.18459 2.04534 1.83312 1.98293 1.87771 1.82297 1.98620 1.95921 1.84825 1.99035 1.87551 1.83174 1.99869 1.92134 1.82231 1.87172 1.89042 2.05666 1.88444 1.92981 1.95160 1.85557 1.85725 1.85002 1.95755 1.99111 1.82518 1.89233 1.92215 1.88359 1.94112 1.99133 1.96866 1.91229 1.92546 1.86916 1.90479 1.88069 1.92197 1.91775 1.92035 1.90387 1.89747 1.90212 1.91632 1.91501 1.93302 1.89409 1.89819 1.90668 1.92752 1.90589 1.90564 1.91754 1.90411 1.90292 2.09219 2.12560 2.06523 1.93138 1.93624 1.84612 1.91021 1.91522 1.92395 1.90481 1.84220 1.85144 1.96725 1.94460 1.94647 1.87214 1.97404 1.93008 1.91589 1.88687 1.88324 0.10517 -1.87643 2.22685 -0.31690 -2.32305 1.77012 -0.35609 1.64898 -2.49953 0.41716 2.42944 -1.65705 0.67743 2.87258 -1.32746 1.41627 -0.59518 -2.72393 1.15155 -3.11679 -0.93326 1.07614 -1.04766 -3.13387 -1.29181 0.78853 2.85627 1.92464 -2.27821 -0.21047 -1.69460 0.41581 2.49494 1.37822 -2.79457 -0.71544 3.09643 -0.02558 0.02948 -3.09254 0.15123 -1.95992 2.21443 2.24272 0.13157 -1.97726 -1.89794 2.27410 0.16527 1.50125 -0.57222 -2.77284 -0.48642 -2.55990 1.52267 -2.64644 1.56327 -0.63735 -1.73937 2.46460 0.30191 0.27540 -1.80382 2.31667 2.43449 0.35527 -1.80742 2.80228 0.69710 -1.33424 -1.43372 2.74428 0.71295 0.74461 -1.36057 2.89128 -1.09557 1.00198 3.09634 -3.06319 -0.96564 1.12872 1.05322 -3.13241 -1.03805 1.13515 -3.06776 -0.96144 -3.13295 -1.05267 1.05365 -0.99737 1.08291 -3.09396 3.05041 1.00961 -1.19405 0.94696 -1.09384 2.98569 -1.13820 3.10418 0.90052 0.17926 2.29425 -1.87455 -2.98231 -0.86731 1.24708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.009250 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.416058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 19 8 12 9 12 10 11 11 18 17 13 16 17 9 10 21 11 22 13 23 24 14 15 25 26 27 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 1.8908 1.4738 1.4952 1.463 1.4855 1.4929 1.4722 1.4474 1.4721 1.2712 1.4761 1.4832 1.4034 1.5652 1.5493 1.1016 1.551 1.0998 1.5405 1.1097 1.1062 1.5262 1.5353 1.1074 1.0998 1.1032 1.1014 1.1033 1.1042 1.1038 1.1025 1.5373 1.1035 1.1023 1.5244 1.1089 1.1052 1.1002 1.1007 1.0981 1.1 1.1032 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 8 9 10 11 13 13 16 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 13 4 4 4 5 5 9 2 2 2 3 3 14 7 7 7 10 10 25 12 12 12 27 27 28 12 12 12 30 30 31 7 7 7 19 19 33 6 6 7 5 5 5 35 35 36 1 1 1 16 16 38 17 17 17 40 40 41 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 12 11 18 16 17 17 9 10 21 10 21 21 8 11 22 11 22 22 8 13 23 13 23 23 5 9 24 9 24 24 3 14 15 14 15 15 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 7 20 20 35 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 110.1114 109.0413 105.5071 113.3567 117.5043 125.1661 117.192 105.0272 113.6211 107.577 104.4502 113.8028 112.2546 105.895 114.0418 107.452 104.9543 114.5131 110.09 104.4104 107.2362 108.3109 117.8382 107.9751 110.5723 111.8159 106.3145 106.4124 106.0063 112.1606 114.0772 104.5657 108.4181 110.1414 107.9316 111.2139 114.0921 112.7952 109.5746 110.323 107.0897 109.1331 107.7537 110.1148 109.8775 110.0346 109.0833 108.7157 108.9857 109.8002 109.7093 110.7583 108.5268 108.7633 109.2416 110.4489 109.1988 109.1773 109.8657 109.0987 109.0274 119.872 121.7816 118.337 110.6596 110.9382 105.7774 109.4437 109.7338 110.2358 109.141 105.5572 106.0838 112.7068 111.4163 111.5207 107.2595 113.1119 110.5831 109.7735 108.1041 107.9061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 12 8 8 8 12 12 12 9 9 9 11 11 11 10 10 10 18 18 18 11 11 11 16 16 16 17 17 17 13 13 13 17 17 17 13 13 16 16 2 2 2 10 10 10 21 21 21 2 2 2 9 9 9 21 21 21 3 3 3 8 8 8 22 22 22 4 4 4 8 8 8 23 23 23 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 7 7 7 33 33 33 34 34 34 6 6 6 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 8 8 8 12 12 12 9 9 9 12 12 12 10 10 10 11 11 11 11 11 11 18 18 18 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 9 10 21 3 14 15 8 11 22 2 14 15 8 13 23 5 9 24 4 9 24 35 36 37 10 25 26 10 25 26 19 33 34 19 33 34 6 20 6 20 3 11 22 3 11 22 3 11 22 4 13 23 4 13 23 4 13 23 4 5 24 4 5 24 4 5 24 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 38 39 1 38 39 1 38 39 40 41 42 40 41 6.033 -107.508 127.5927 -18.1793 -133.128 101.393 -20.429 94.4579 -143.2309 23.9309 139.2203 -94.9174 38.8045 164.5746 -76.0715 81.1737 -34.0807 -156.0426 65.9611 -178.5959 -53.4884 61.6217 -60.059 -179.5935 -73.9907 45.2027 163.6799 110.4069 -130.3998 -11.9225 -96.9659 23.9558 143.0738 78.9931 -160.0852 -40.9671 177.2911 -1.6066 1.6763 -177.2215 8.6764 -112.2881 126.8779 128.5182 7.5537 -113.2803 -108.7216 130.3139 9.4799 86.0134 -32.7813 -158.8746 -27.8732 -146.6678 87.2388 -151.6368 89.5686 -36.5248 -99.6827 141.187 17.2696 15.7567 -103.3737 132.7089 139.4645 20.3342 -103.5832 160.6152 39.9904 -76.3898 -82.0939 157.2813 40.9011 42.724 -77.9008 165.7191 -62.7055 57.4701 177.4745 -175.4338 -55.2583 64.7462 60.4194 -179.4051 -59.4006 65.1119 -175.6984 -55.0249 -179.4393 -60.2496 60.424 -57.0723 62.1174 -177.2091 174.7537 57.8184 -68.4295 54.23 -62.7053 171.0469 -65.2388 177.8259 51.5781 10.3806 131.5631 -107.2818 -170.7438 -49.5613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.5957999999998 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.586457 0.000000 8.936565 2.303047 0.000000 5.993584 3.224126 3.260322 0.000000 7.575706 4.433407 3.513399 2.324942 0.000000 4.696475 5.082814 7.195514 5.742600 7.301377 0.000000 4.036445 3.741744 5.544352 3.595987 5.428976 2.260706 0.000000 7.067365 1.437243 2.376561 2.402041 3.232065 4.999280 3.484028 0.000000 8.045549 2.369494 1.429314 2.408063 2.341184 6.515128 4.828742 1.553509 0.000000 5.623266 2.484764 3.432050 1.460563 3.060664 4.441476 2.485737 1.548996 2.471215 0.000000 7.364342 3.363417 2.448821 1.437349 1.423176 6.813961 4.812279 2.463117 1.549513 2.375648 0.000000 8.524206 1.459553 1.456847 3.489623 4.515307 6.447052 4.917814 2.379297 2.364736 3.347722 3.260524 0.000000 4.823884 2.811096 4.316052 2.376025 4.472173 3.635497 1.474535 2.617028 3.734263 1.538006 3.600787 3.721403 0.000000 9.807770 2.399568 2.393120 4.990884 5.806914 7.214982 6.024520 3.534776 3.528673 4.717623 4.648103 1.511303 4.992129 0.000000 8.084564 2.440179 2.434055 3.334548 4.845785 6.679939 4.901699 3.236889 3.208102 3.571303 3.431476 1.514438 3.537945 2.571182 0.000000 2.692785 5.066757 6.613648 4.083118 5.732702 2.708654 1.486144 4.536240 5.711898 3.251192 5.388015 6.174868 2.524089 7.389160 6.051431 0.000000 4.869217 3.925636 6.049677 4.735173 6.419922 1.221124 1.410329 3.946320 5.459150 3.437459 5.784560 5.254119 2.552672 6.071289 5.459862 2.490303 0.000000 7.332980 5.625913 4.755237 2.863749 1.444539 7.942691 5.973732 4.457343 3.698712 3.873332 2.414653 5.674798 5.075536 7.044873 5.707822 5.960187 7.140195 0.000000 1.790809 6.071064 7.654606 5.053348 6.927144 3.288698 2.471994 5.769737 6.908196 4.450732 6.458448 7.056834 3.364306 8.243964 6.658403 1.531799 3.250176 6.996708 0.000000 6.260554 3.197101 5.489349 5.021508 6.671519 2.394709 2.498713 3.701503 5.205159 3.737494 5.846075 4.484598 2.960991 4.998222 4.856672 3.860522 1.496714 7.604984 4.553369 0.000000 7.335729 2.025557 3.129891 3.321012 3.760923 4.749129 3.685962 1.105661 2.264137 2.229925 3.330480 3.166375 3.234968 4.005797 4.223811 4.703421 3.853978 5.027836 6.058170 3.596350 0.000000 8.782013 3.175434 2.033874 3.293159 2.401112 7.127936 5.618723 2.275427 1.107483 3.292438 2.229005 3.194269 4.676594 4.060664 4.214464 6.426793 6.158793 3.836528 7.727197 5.905107 2.529213 0.000000 5.270949 3.377764 4.246975 2.071036 3.029204 4.303167 2.583989 2.199093 3.044170 1.112571 2.865510 4.345332 2.218257 5.654922 4.673335 2.935936 3.533962 3.701780 4.332948 4.141565 2.432070 3.583218 0.000000 7.894575 3.928657 2.608171 2.034353 2.114732 7.641824 5.544319 3.339679 2.280421 3.243317 1.101695 3.433453 4.203511 4.768353 3.266626 6.115976 6.563879 2.684503 7.018848 6.554989 4.295539 2.937237 3.852264 0.000000 4.412799 3.641955 4.770310 2.335055 4.605320 4.348965 2.135059 3.440742 4.246595 2.168428 3.717881 4.245016 1.117578 5.598288 3.680024 2.665245 3.384741 4.922586 3.127089 3.914689 4.199152 5.242266 2.778031 4.102870 0.000000 5.679785 2.255841 4.003065 2.931971 5.018607 3.912328 2.141332 2.662778 3.784623 2.190090 3.927645 3.076982 1.116476 4.188983 2.841685 3.439946 2.714807 5.773211 4.073875 2.553379 3.335355 4.786595 3.090260 4.396284 1.784427 0.000000 9.824919 2.771067 3.367699 5.540666 6.659540 7.047723 6.035180 4.123532 4.407296 5.153833 5.432664 2.172568 5.110859 1.096216 2.813103 7.464610 5.929340 7.846409 8.172331 4.713846 4.561581 5.033391 6.127941 5.545678 5.709367 4.149549 0.000000 10.143458 2.567276 2.684627 5.388038 5.926976 7.192451 6.229676 3.528031 3.593546 4.922318 4.953147 2.163458 5.361878 1.100416 3.507206 7.597699 6.127773 7.271669 8.585671 5.011817 3.699149 3.871586 5.716609 5.249953 6.118534 4.650957 1.770849 0.000000 10.644534 3.358867 2.613809 5.518699 6.122311 8.278843 6.978705 4.334197 3.968658 5.486273 4.977616 2.163511 5.841462 1.098663 2.920597 8.297285 7.118446 7.313794 9.127088 6.078460 4.869825 4.399545 6.434435 4.889993 6.327041 5.068205 1.780187 1.768324 0.000000 7.978827 2.760294 3.397876 4.019025 5.783048 6.400451 4.798817 3.810407 4.119807 4.033149 4.378243 2.173413 3.581923 2.850647 1.095630 6.022440 5.201597 6.604209 6.443484 4.485647 4.701883 5.136391 5.140353 4.276008 3.716435 2.660954 2.653548 3.817334 3.318034 0.000000 8.942663 3.397652 2.703929 3.981333 5.210859 7.772731 5.952009 4.111722 3.722746 4.482729 3.822896 2.166018 4.549910 2.873193 1.097854 7.035480 6.553566 5.988998 7.590621 5.935309 5.104418 4.622698 5.556452 3.355898 4.552335 3.909111 3.181391 3.891683 2.796731 1.773051 0.000000 7.217710 2.681803 2.704480 2.422726 4.192646 6.360473 4.356293 3.039441 3.021743 2.920242 2.787606 2.173372 2.900307 3.515354 1.101873 5.324114 5.167271 4.877299 5.917054 4.870815 4.120553 4.106494 3.993781 2.624318 2.823498 2.497684 3.824784 4.324873 3.907289 1.773372 1.768436 0.000000 2.808771 5.143915 6.337023 3.473065 4.944567 3.721946 2.140805 4.382444 5.319786 2.934396 4.757460 6.119359 2.611439 7.457147 5.963049 1.112375 3.370829 4.996414 2.191902 4.608849 4.652775 5.994748 2.464942 5.466840 2.535841 3.691805 7.674121 7.691078 8.281164 6.111880 6.865947 5.107298 0.000000 2.949856 5.610142 7.231046 4.861714 6.217202 2.391483 2.134185 4.989234 6.232740 3.873212 6.047536 6.846509 3.387486 7.981807 6.911176 1.119915 2.621673 6.485096 2.178682 4.088747 4.912387 6.809906 3.319373 6.883005 3.719562 4.252496 8.071286 8.052600 8.937561 6.899699 7.927142 6.245897 1.794811 0.000000 8.070187 6.106120 4.903944 3.387931 2.087196 8.825258 6.763681 5.089595 4.104740 4.606684 2.747489 5.898567 5.720355 7.225307 5.789974 6.810154 7.954928 1.093288 7.735054 8.326012 5.772369 4.255447 4.621890 2.570054 5.454774 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7.265288 0.000000 2.435467 6.492484 8.420284 6.124998 7.658216 2.686803 2.822406 6.151060 7.506404 5.119949 7.373320 7.826366 3.962286 8.819865 7.890098 2.191346 2.999412 7.979513 1.098148 4.307122 6.102245 8.083040 4.970036 8.195470 3.894716 4.529542 8.623621 8.969593 9.809428 7.695073 8.957097 7.322467 3.093489 2.468147 8.845901 7.187703 8.392127 1.817741 0.000000 6.921804 4.061292 6.403438 6.116691 7.812157 2.527818 3.394844 4.730990 6.221611 4.932350 6.952504 5.315945 4.050196 5.529046 5.792772 4.590514 2.128086 8.807152 5.170695 1.099979 4.562663 6.858734 5.456516 7.653442 4.912920 3.597238 4.961845 5.555831 6.583396 5.293974 6.827507 5.943776 5.443165 4.621165 9.462231 8.441078 9.477359 5.475084 4.773920 0.000000 6.886761 2.282325 4.638105 4.512179 6.213123 3.248525 2.795053 3.077156 4.499141 3.442571 5.243914 3.568997 2.848594 4.017316 4.100439 4.225090 2.204779 7.257294 5.119700 1.103194 3.152381 5.227741 4.165904 5.896680 3.845530 2.255512 3.649783 4.151778 5.076897 3.777592 5.155409 4.243922 4.773682 4.491302 7.831435 6.982533 7.996645 5.259854 5.105087 1.802234 0.000000 6.488254 3.728675 6.008447 5.185573 7.254115 3.095085 2.906232 4.467130 5.853508 4.295187 6.249972 4.818544 3.092152 5.341651 4.832276 4.255780 2.176203 8.054157 4.604526 1.107028 4.704437 6.702850 5.018729 6.804731 3.718445 2.391333 4.775892 5.697476 6.297851 4.220828 5.877267 4.815442 4.991768 4.705538 8.604116 7.558422 8.847682 4.550145 4.386703 1.786689 1.787044 0.000000 0.4100658 0.1770968 0.1334914 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= 243 243 243 243 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12485 LenP2D= 39229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.54D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1397.84451598374 -1397.84212968828 0.002386295462 -1398.08899803784 -0.246868349563 -1398.03022329462 0.058774743218 -1398.20861387233 -0.178390577711 -1398.21850008108 -0.009886208752 -1398.21903423826 -0.000534157174 -1398.21908215177 -0.000047913511 -1398.21914704886 -0.000064897089 -1398.21914690016 0.000000148700 -1398.21914830125 -0.000001401095 -1398.21914906669 -0.000000765441 -1398.21914934298 -0.000000276287 -1398.21914934947 -0.000000006488 -1398.21914934956 -0.000000000092 -1398.21914934961 -0.000000000047 -1398.21914934957 0.000000000045 -1398.21914935 17 1.393549436805e+03 -7.056532725199e+03 2.380015770537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95191805e+00 8.99306786e-02 5.33408845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 8 7 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 1 1 1 1 1 1 1 0.024261078 -0.022926165 0.017538779 0.005022353 0.017608851 -0.006797517 -0.024309601 0.005575346 -0.003376442 -0.003130728 0.010341477 0.021415004 -0.009075736 -0.007475432 -0.015859916 0.066271430 0.003873057 -0.029935522 -0.006230228 0.000784306 0.004779026 0.010818322 -0.008326130 -0.009890173 -0.004533572 -0.010152078 0.004096516 0.006408535 -0.006434301 0.001114290 0.005292312 -0.009599366 -0.011709901 -0.006748451 0.006057235 -0.000741998 0.007677206 0.008831839 0.000202867 -0.007507083 0.008179356 -0.004525390 0.000178028 0.001619247 0.013798817 -0.002210953 0.000373498 -0.014278066 -0.042507281 -0.013387816 0.030392399 0.003879679 -0.005816478 -0.007380800 -0.012996129 0.024079160 -0.011290881 -0.014881026 0.007532542 -0.011756663 -0.000033996 -0.007045144 0.003884290 0.008019713 -0.001849876 0.005618756 0.001953159 0.006788696 -0.002648871 -0.006846711 0.001066738 -0.001736983 0.000760456 -0.002005267 -0.007940437 0.005469714 -0.008974228 -0.001176507 0.002439615 0.004178581 0.002439835 0.001985729 -0.003227150 -0.000446885 -0.002255407 -0.000288056 0.003661903 0.001990316 0.005823682 -0.001198630 -0.004851070 0.000831560 -0.000243639 0.000438308 -0.001540471 -0.000920928 -0.000299505 0.005774904 0.000684448 -0.005218485 0.004450366 0.007411872 -0.004920491 -0.003427537 0.008750789 0.004689250 -0.000893384 0.005729435 0.001730717 -0.006206295 0.005572887 -0.001178811 -0.002084997 -0.001646525 -0.004016163 -0.004557215 -0.000043833 0.004233875 -0.001512424 0.001483538 0.000827791 0.001145009 0.002481488 -0.000596160 0.002814357 0.004489569 0.066271430 0.011150454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.24304040087 -1398.24305786959 -0.000017468714 -1398.24305760855 0.000000261039 -1398.24305800906 -0.000000400505 -1398.24305803585 -0.000000026791 -1398.24305804997 -0.000000014126 -1398.24305805044 -0.000000000469 -1398.24305805045 -0.000000000013 -1398.24305805040 0.000000000049 -1398.24305805 9 1.392580249183e+03 -6.994343335137e+03 2.349529050752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684203 -18.792102 -18.788059 -18.787967 -18.787825 -18.731215 -14.041846 -10.020943 -10.011366 -10.001547 -9.979866 -9.978154 -9.974302 -9.953930 -9.953832 -9.949456 -9.945876 -9.897583 -9.896920 -9.894208 -9.162848 -6.988536 -6.975092 -6.974780 -1.007718 -0.984714 -0.947408 -0.934399 -0.916619 -0.862229 -0.768239 -0.753843 -0.717270 -0.690508 -0.688520 -0.657809 -0.641987 -0.639790 -0.613754 -0.575682 -0.567575 -0.552679 -0.533537 -0.503883 -0.483612 -0.476360 -0.461984 -0.451547 -0.445239 -0.429767 -0.428670 -0.419607 -0.413813 -0.408595 -0.400789 -0.397192 -0.389532 -0.385113 -0.375280 -0.365400 -0.364072 -0.358371 -0.351304 -0.349361 -0.347295 -0.344069 -0.337529 -0.331038 -0.328282 -0.325599 -0.309982 -0.307391 -0.293595 -0.288871 -0.254308 -0.251267 -0.249025 -0.240519 -0.237652 -0.223245 -0.213508 -0.200968 -0.033260 -0.018343 0.009338 0.033730 0.041663 0.052626 0.069271 0.074386 0.080363 0.086105 0.087543 0.095727 0.098756 0.101144 0.105402 0.112604 0.113594 0.119999 0.129954 0.130525 0.132702 0.135289 0.137542 0.148878 0.149945 0.161332 0.167456 0.168195 0.172286 0.177115 0.182219 0.185880 0.187754 0.192924 0.195896 0.198490 0.203881 0.209036 0.210381 0.215770 0.235261 0.239172 0.243580 0.245240 0.254557 0.262464 0.268905 0.276113 0.277885 0.284600 0.290888 0.298038 0.298861 0.307844 0.314167 0.323214 0.330990 0.335899 0.341624 0.352619 0.360460 0.366677 0.372049 0.381460 0.386835 0.398721 0.405406 0.408905 0.414791 0.428217 0.430888 0.440654 0.454643 0.462722 0.469980 0.490019 0.498572 0.502920 0.522436 0.538438 0.572839 0.580953 0.608036 0.626637 0.660280 0.664542 0.692545 0.705092 0.715662 0.728169 0.735864 0.753026 0.782093 0.787549 0.801815 0.834639 0.837604 0.847009 0.860168 0.875959 0.884553 0.892396 0.911437 0.921328 0.923327 0.928863 0.945086 0.952469 0.958580 0.979240 0.996327 0.997503 1.004420 1.037664 1.048436 1.053118 1.065916 1.073069 1.076330 1.095462 1.101200 1.109351 1.113521 1.118989 1.131748 1.139878 1.147927 1.161721 1.176160 1.193788 1.199290 1.218247 1.241729 1.272981 1.290421 1.321633 1.339315 1.358634 1.434629 1.483518 1.510749 1.675653 1.714499 1.774970 1.823012 1.840311 5.909315 5.910302 5.926853 8.671041 22.390199 22.409304 22.454676 22.487939 22.499522 22.539394 22.563521 22.594885 22.620708 22.631047 22.634641 22.637645 22.650253 31.486486 41.517129 41.533658 41.556832 41.562468 41.569572 217.546091 137.017150 29.116884 29.116615 29.117366 29.116578 29.117693 22.046844 15.962625 15.959362 15.958840 15.957933 15.956917 15.957581 15.956838 15.957763 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0.16847 0.13946 -0.04905 0.09746 0.02905 0.00059 0.14429 -0.00491 -0.01464 0.01466 -0.04733 -0.06157 -0.10822 0.00067 0.01118 -0.00227 0.00384 0.00573 0.01630 0.01166 0.01652 -0.09888 -0.07602 -0.06648 -0.01383 -0.00208 -0.00167 -0.00696 -0.00511 0.00372 -0.00972 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97393 1.01236 1.08100 0.92904 1.79432 1.79067 1.80246 0.22846 0.22870 0.22782 0.81066 0.76486 0.91441 0.82208 0.74002 0.97833 1.13240 0.85930 0.94068 0.94524 1.02598 1.04339 1.33705 0.27114 0.30586 0.45868 1.13242 0.85927 0.94703 0.93057 1.10664 0.94847 1.34915 0.36179 0.17737 0.46164 1.13245 0.85926 0.94835 0.92602 1.04529 1.23207 1.11841 0.23439 0.41761 0.35432 1.13239 0.85934 0.94471 0.91320 1.31808 0.99142 1.10319 0.46845 0.19784 0.35088 1.13252 0.85921 0.97060 0.86791 1.05298 1.25302 1.07188 0.26827 0.44112 0.36710 1.15922 0.83110 0.82020 0.69610 0.97297 1.00656 1.09050 0.14910 0.14064 0.26930 1.17446 0.81395 0.74578 0.55731 0.88866 0.70801 0.95162 0.08846 0.01694 0.21400 1.17445 0.81391 0.74774 0.56471 0.76796 0.86892 0.91846 0.05429 0.10866 0.13146 1.17448 0.81390 0.74798 0.54854 0.84512 0.92099 0.77463 0.00554 0.10025 0.04137 1.17460 0.81389 0.76573 0.53791 0.83839 0.73264 0.90605 0.14809 0.01366 0.11785 1.17475 0.81380 0.77813 0.40905 0.70034 0.76734 0.92913 0.02657 -0.00414 0.05462 1.17427 0.81413 0.72802 0.71255 0.81687 0.94521 0.88980 0.10321 0.17275 0.13864 1.17421 0.81426 0.72863 0.68723 0.91695 0.90531 0.90539 0.18869 0.17847 0.18951 1.17421 0.81428 0.72695 0.69056 0.93491 0.93076 0.86256 0.22128 0.21006 0.12366 1.17432 0.81423 0.73679 0.61208 0.84126 0.84983 0.94770 0.04695 0.13821 0.15280 1.17460 0.81418 0.79484 0.23805 0.86043 0.84310 0.76033 0.04758 0.09105 0.12734 1.17436 0.81430 0.74874 0.67291 0.96007 0.88419 0.78633 0.19491 0.16413 0.10805 1.17448 0.81409 0.73639 0.77026 0.82849 0.81056 0.94086 0.14416 0.15577 0.21424 1.17416 0.81426 0.72214 0.73885 0.92765 0.88913 0.93075 0.19739 0.19262 0.23649 0.51597 0.22285 0.51212 0.20687 0.51496 0.24603 0.51404 0.23731 0.51058 0.24208 0.51159 0.21524 0.50748 0.27422 0.50760 0.24905 0.50709 0.27007 0.50776 0.27650 0.50722 0.26868 0.50732 0.23171 0.51462 0.26528 0.50701 0.21432 0.51220 0.27611 0.51083 0.25464 0.51339 0.24874 0.51157 0.23223 0.50769 0.18135 0.50587 0.23226 0.50148 0.20513 0.50492 0.26625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N 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 H H H H H H H -0.067005 -0.319736 -0.274357 -0.268168 -0.279504 -0.284598 -0.135691 -0.159201 -0.150533 0.027191 -0.048817 0.350430 -0.495460 -0.688661 -0.689234 -0.314170 0.248496 -0.508007 -0.589293 -0.823439 0.261174 0.281008 0.239008 0.248654 0.247343 0.273170 0.218298 0.243350 0.222841 0.215743 0.224096 0.260969 0.220104 0.278664 0.211688 0.234528 0.237867 0.256196 0.310965 0.261874 0.293393 0.228826 0.00000 -2.04940839e+00 -6.87637232e-02 9.49940670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2091 -0.1748 2.4145 5.7441 -156.8566 -120.4744 -128.6929 -2.9188 2.1397 1.8197 -21.5153 14.8669 6.6484 -2.9188 2.1397 1.8197 -282.9900 7.0666 8.1595 -72.8783 26.6391 30.0020 -63.3431 -6.9791 27.5826 39.2379 -7580.8872 -2343.7246 -989.6710 34.0684 -382.6915 42.8203 340.9542 -296.4651 447.6744 -1588.4127 -1362.5349 -560.8255 234.6779 -119.5662 16.8374 0 -1398.2430581 2.982E-9 2.263E-5 -15.9961194,11.0532009,4.9429185,-2.1700642,1.5907852,1.3528713 C01 [X(C13H22Cl1N1O5)] -2.0494084 -0.0687637 0.9499407 @ 0.000022795 -0.000025773 -0.000000588 -0.000005801 0.000050937 0.000029635 -0.000011603 0.000009902 0.000051078 -0.000019368 0.000006522 0.000038056 0.000016055 -0.000067889 -0.000042385 0.000027295 -0.000019021 -0.000003445 -0.000014449 0.000039088 0.000045601 0.000010264 0.000019607 -0.000048778 -0.000034823 -0.000029472 -0.000028360 0.000037775 0.000030539 0.000015328 -0.000003787 0.000050154 0.000017168 0.000030759 -0.000032079 -0.000013178 -0.000078677 -0.000054796 -0.000003759 -0.000005358 -0.000005923 0.000009597 -0.000018233 -0.000019474 -0.000039825 0.000037840 0.000005381 -0.000017023 -0.000030339 0.000018677 -0.000039977 -0.000014932 0.000019566 -0.000008469 -0.000046445 0.000045812 -0.000025623 0.000011212 -0.000011785 0.000035930 -0.000003051 -0.000017262 0.000016748 0.000019198 0.000000346 0.000011068 -0.000000700 0.000008518 -0.000015022 0.000003791 -0.000000101 -0.000003511 0.000009156 0.000005305 -0.000008961 0.000015872 -0.000005995 -0.000003267 -0.000005158 0.000007656 0.000006255 0.000000853 0.000000769 -0.000010929 -0.000008531 -0.000011324 0.000002592 0.000008919 0.000007895 0.000009750 0.000001800 0.000009329 0.000014834 0.000011484 -0.000020313 0.000007929 0.000010767 0.000011549 0.000002691 0.000003914 -0.000014756 -0.000001277 -0.000004615 -0.000007406 0.000004202 0.000019355 0.000000869 0.000007349 0.000009768 -0.000007852 -0.000005982 0.000009518 -0.000003498 0.000006142 0.000002143 0.000000186 -0.000001589 -0.000012719 0.000017604 0.000001467 -0.000005603 -0.000021189 -0.000025676 0.000003660 0.000009699 0.000014205 285.5957999999998 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000298031 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H22ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.5957999999998 0 1 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31194.inp" -scrdir="/scratch/" chk=000298031-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 000298031 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 35 16 16 16 16 16 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000081 0.086274 0.026466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.020447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.9909569315 252 580 252 82 82 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.5957999999998 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.704788 0.000000 9.185858 2.357856 0.000000 6.437287 3.154266 3.312633 0.000000 7.418635 4.498645 3.619523 2.417882 0.000000 4.668618 5.049539 7.233620 5.987028 7.427800 0.000000 4.150198 3.709512 5.618399 3.751279 5.380577 2.315678 0.000000 6.941102 1.473788 2.417616 2.404212 3.276795 4.984760 3.355264 0.000000 8.006624 2.412108 1.463047 2.419917 2.395566 6.532569 4.770422 1.565245 0.000000 5.672590 2.530244 3.520599 1.492893 3.014347 4.629270 2.512742 1.549288 2.461819 0.000000 7.557435 3.376493 2.528873 1.472212 1.447400 6.961952 4.867346 2.471568 1.551033 2.360374 0.000000 8.945507 1.495237 1.485455 3.472055 4.603171 6.514380 5.063692 2.433768 2.401074 3.462776 3.307795 0.000000 4.974443 2.959876 4.594640 2.442256 4.452105 3.696116 1.476106 2.646183 3.830743 1.540457 3.700077 4.060367 0.000000 10.146754 2.450951 2.435567 4.989787 5.935657 7.154689 6.103318 3.594909 3.602851 4.827863 4.728825 1.526233 5.306136 0.000000 9.003461 2.484713 2.492826 3.344113 4.945401 6.981585 5.319964 3.344427 3.262277 3.784860 3.503385 1.535293 4.071850 2.568955 0.000000 2.800798 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4.156192 2.503202 3.422793 4.894622 3.082071 4.541326 1.782826 0.000000 10.175124 2.718998 3.401905 5.469491 6.733351 6.877074 6.052578 4.098606 4.428551 5.193356 5.468753 2.168991 5.359335 1.103201 2.831389 7.455511 5.829454 7.907357 8.460597 4.631837 4.515539 5.106271 6.140100 5.579850 6.179096 4.529375 0.000000 10.256852 2.671497 2.638616 5.388352 6.016838 7.097719 6.238935 3.588681 3.629601 5.018623 4.992443 2.164632 5.630091 1.101416 3.511191 7.474031 6.137187 7.355769 8.712494 5.237531 3.748504 3.962401 5.753963 5.235202 6.545135 5.089807 1.795743 0.000000 11.070482 3.416648 2.720076 5.535966 6.320764 8.234179 7.085428 4.435508 4.109605 5.616860 5.108803 2.168054 6.171522 1.103311 2.822297 8.373864 7.133689 7.472062 9.481420 6.130354 4.960722 4.636044 6.505377 4.969501 6.888801 5.488690 1.793171 1.794743 0.000000 9.056630 2.774756 3.444058 4.017245 5.881237 6.736762 5.288969 3.905981 4.167152 4.256188 4.446249 2.173712 4.154216 2.803530 1.104239 6.632860 5.496696 6.675745 7.365137 4.531070 4.800735 5.194200 5.360069 4.323323 4.575350 3.231936 2.616371 3.810588 3.147027 0.000000 9.990934 3.439175 2.747309 4.043135 5.335586 8.082795 6.399231 4.211859 3.776037 4.705597 3.930959 2.172236 5.111176 2.840892 1.103823 7.595220 6.830769 6.082266 8.465080 6.037963 5.178069 4.683316 5.711288 3.440309 5.443538 4.443445 3.220419 3.830963 2.647458 1.792308 0.000000 8.232742 2.707847 2.764123 2.440175 4.280919 6.757177 4.844183 3.152399 3.067554 3.157773 2.850261 2.184620 3.454545 3.517285 1.102526 5.944280 5.492521 4.931187 6.755675 4.985962 4.231887 4.145591 4.191888 2.651247 3.672987 2.926142 3.820662 4.335097 3.837322 1.793911 1.798921 0.000000 2.917683 5.021434 6.313246 3.778995 4.732651 3.766640 2.119943 4.081169 5.098012 2.838658 4.773778 6.213057 2.587684 7.461187 6.449267 1.103532 3.358197 5.050593 2.175769 4.621843 4.095071 5.508880 2.217395 5.707636 2.568233 3.660095 7.652716 7.534441 8.350845 6.692454 7.418285 5.725062 0.000000 3.009508 5.361570 7.034443 5.118009 6.046791 2.446472 2.118771 4.624806 5.924690 3.835109 6.016239 6.766555 3.370962 7.760039 7.234112 1.102335 2.619672 6.613904 2.165018 4.108129 4.276337 6.244234 3.325311 7.019967 3.734969 4.213903 7.810844 7.672718 8.768815 7.323616 8.283310 6.720935 1.796138 0.000000 8.332064 6.098194 4.947131 3.419388 2.132787 9.073816 6.852589 5.113914 4.120141 4.578032 2.733433 5.892244 5.732302 7.265397 5.749139 6.955352 8.095436 1.108903 7.846910 8.448200 5.807626 4.263299 4.493546 2.512895 5.496752 6.223734 8.053421 7.559283 7.424692 6.700407 5.862475 4.928676 6.018047 7.606330 0.000000 6.542514 5.679180 5.252544 2.663569 2.133442 7.709652 5.483546 4.577485 4.132349 3.578089 2.723996 5.894355 4.514851 7.379878 5.754514 5.372203 6.823519 1.105215 6.151596 7.409185 5.204646 4.435703 3.296928 3.034674 4.129822 5.221371 8.008279 7.663733 7.779750 6.532002 6.176899 4.791662 4.385072 6.074652 1.807514 0.000000 7.544833 6.484843 5.638097 3.926899 2.063558 8.684534 6.623241 5.209443 4.457815 4.598241 3.346577 6.626403 5.824977 7.983830 6.788393 6.402000 7.896002 1.100154 7.367839 8.523219 5.604907 4.312337 4.084064 3.683756 5.658418 6.562082 8.772997 8.072803 8.317397 7.699755 7.103395 5.982465 5.365199 6.868204 1.806614 1.809134 0.000000 2.429581 6.144734 7.781137 5.018334 6.687813 3.880928 2.758862 5.720867 6.850288 4.390808 6.380221 7.277080 3.235176 8.477559 7.077084 2.209297 3.584960 6.767362 1.100666 4.692148 5.964711 7.529356 4.319620 7.070490 2.691424 3.901879 8.383312 8.787995 9.355366 6.975315 8.065772 6.324444 2.569808 3.102473 7.536064 5.852062 7.265288 0.000000 2.435467 6.492483 8.420284 6.124998 7.658217 2.686802 2.822405 6.151060 7.506404 5.119949 7.373320 7.826366 3.962286 8.819865 7.890098 2.191345 2.999411 7.979513 1.098148 4.307122 6.102245 8.083040 4.970036 8.195470 3.894716 4.529541 8.623621 8.969592 9.809428 7.695073 8.957097 7.322467 3.093489 2.468146 8.845902 7.187703 8.392127 1.817742 0.000000 6.921803 4.061292 6.403439 6.116691 7.812157 2.527818 3.394844 4.730990 6.221611 4.932351 6.952504 5.315945 4.050196 5.529046 5.792772 4.590514 2.128086 8.807152 5.170695 1.099980 4.562662 6.858734 5.456516 7.653442 4.912921 3.597238 4.961844 5.555831 6.583397 5.293975 6.827507 5.943776 5.443165 4.621165 9.462231 8.441078 9.477359 5.475084 4.773919 0.000000 6.886761 2.282324 4.638105 4.512178 6.213123 3.248526 2.795053 3.077156 4.499141 3.442571 5.243913 3.568997 2.848594 4.017315 4.100439 4.225090 2.204780 7.257294 5.119700 1.103194 3.152381 5.227741 4.165904 5.896679 3.845530 2.255512 3.649782 4.151778 5.076897 3.777592 5.155409 4.243922 4.773682 4.491302 7.831435 6.982533 7.996644 5.259854 5.105087 1.802235 0.000000 6.488254 3.728675 6.008448 5.185572 7.254115 3.095085 2.906232 4.467130 5.853508 4.295187 6.249971 4.818544 3.092152 5.341651 4.832276 4.255780 2.176204 8.054157 4.604526 1.107029 4.704437 6.702851 5.018729 6.804731 3.718446 2.391333 4.775891 5.697476 6.297852 4.220828 5.877267 4.815442 4.991768 4.705538 8.604116 7.558422 8.847682 4.550145 4.386702 1.786690 1.787044 0.000000 C13H22ClNO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.5957999999998 AuxInfo=1/0/N:20,14,15,18,19,16,13,17,10,8,9,11,12,1,7,6,5,4,2,3/E:(2,3)/CRV:8.3,16.1/rA:42ClOOOOO1NCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s4s5s9;s2s3;s7s10;s12;s12;s7;s6s7;s5;s1s16;s17;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4100658 0.1770968 0.1334914 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= 14196 NPrTT= 70610 LenC2= 12485 LenP2D= 39229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.54D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1397.87236489434 -1397.78278691328 0.089577981055 -1398.07330253141 -0.290515618127 -1398.02928293583 0.044019595581 -1398.20986760416 -0.180584668332 -1398.24190382327 -0.032036219110 -1398.24279295052 -0.000889127255 -1398.24302121793 -0.000228267402 -1398.24303092823 -0.000009710299 -1398.24308228201 -0.000051353789 -1398.24308278372 -0.000000501707 -1398.24308327488 -0.000000491161 -1398.24308379346 -0.000000518575 -1398.24308396264 -0.000000169187 -1398.24308396833 -0.000000005687 -1398.24308396860 -0.000000000271 -1398.24308396862 -0.000000000020 -1398.24308396866 -0.000000000039 -1398.24308397 18 1.392580201083e+03 -6.994343466380e+03 2.349529224397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.89D+02 5.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 5.36D+01 1.73D+00. 126 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.11D-01 3.27D-02. 126 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.12D-05 3.91D-04. 70 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.77D-09 5.94D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.86D-13 6.19D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.39D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.568 -12.527 187.628 10.776 -2.386 130.216 283.769 -7.353 291.870 28.817 -0.210 230.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6231.600S 2018-04-21T02:01:36.000+02:00 -100.68420 -18.79209 -18.78804 -18.78798 -18.78781 -18.73122 -14.04186 -10.02094 -10.01136 -10.00156 -9.97986 -9.97815 -9.97430 -9.95392 -9.95383 -9.94945 -9.94589 -9.89758 -9.89693 -9.89422 -9.16284 -6.98853 -6.97509 -6.97478 -1.00771 -0.98471 -0.94741 -0.93440 -0.91661 -0.86223 -0.76823 -0.75384 -0.71727 -0.69052 -0.68852 -0.65781 -0.64199 -0.63979 -0.61375 -0.57568 -0.56757 -0.55268 -0.53354 -0.50388 -0.48361 -0.47636 -0.46199 -0.45154 -0.44524 -0.42977 -0.42867 -0.41960 -0.41381 -0.40860 -0.40079 -0.39719 -0.38953 -0.38511 -0.37528 -0.36540 -0.36407 -0.35837 -0.35130 -0.34936 -0.34729 -0.34407 -0.33753 -0.33104 -0.32829 -0.32560 -0.30998 -0.30739 -0.29359 -0.28886 -0.25430 -0.25126 -0.24902 -0.24051 -0.23766 -0.22323 -0.21351 -0.20097 -0.03326 -0.01834 0.00934 0.03374 0.04169 0.05262 0.06929 0.07440 0.08038 0.08610 0.08755 0.09573 0.09877 0.10115 0.10541 0.11262 0.11360 0.11999 0.12994 0.13052 0.13270 0.13529 0.13755 0.14890 0.14994 0.16134 0.16744 0.16819 0.17229 0.17711 0.18222 0.18588 0.18777 0.19293 0.19591 0.19849 0.20387 0.20903 0.21038 0.21577 0.23528 0.23917 0.24359 0.24523 0.25455 0.26246 0.26890 0.27611 0.27790 0.28459 0.29089 0.29804 0.29886 0.30782 0.31417 0.32321 0.33101 0.33591 0.34165 0.35261 0.36048 0.36670 0.37203 0.38146 0.38682 0.39872 0.40541 0.40891 0.41479 0.42820 0.43086 0.44068 0.45464 0.46272 0.47002 0.49004 0.49861 0.50289 0.52248 0.53845 0.57286 0.58098 0.60806 0.62663 0.66028 0.66455 0.69254 0.70506 0.71565 0.72815 0.73583 0.75302 0.78208 0.78755 0.80182 0.83464 0.83762 0.84702 0.86018 0.87596 0.88454 0.89239 0.91144 0.92133 0.92333 0.92885 0.94510 0.95246 0.95857 0.97925 0.99634 0.99750 1.00442 1.03766 1.04844 1.05312 1.06593 1.07306 1.07632 1.09545 1.10120 1.10934 1.11353 1.11900 1.13175 1.13988 1.14792 1.16173 1.17615 1.19379 1.19931 1.21826 1.24174 1.27299 1.29042 1.32162 1.33929 1.35862 1.43465 1.48354 1.51076 1.67564 1.71449 1.77498 1.82302 1.84031 5.90930 5.91036 5.92686 8.67104 22.39020 22.40929 22.45468 22.48793 22.49953 22.53940 22.56353 22.59489 22.62071 22.63105 22.63464 22.63764 22.65026 31.48648 41.51714 41.53365 41.55684 41.56248 41.56959 217.54610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N 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 H H H H H H H -0.067013 -0.319745 -0.274454 -0.268193 -0.279510 -0.284545 -0.135805 -0.159274 -0.150148 0.027118 -0.048883 0.350616 -0.495043 -0.688752 -0.689414 -0.314518 0.248344 -0.508031 -0.589145 -0.823478 0.261158 0.280931 0.239013 0.248667 0.247307 0.273077 0.218290 0.243351 0.222847 0.215780 0.224146 0.261020 0.220185 0.278777 0.211688 0.234526 0.237879 0.256174 0.310945 0.261887 0.293396 0.228830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O O N C C C C C C C C C C C C C -0.067013 -0.319745 -0.274454 -0.268193 -0.279510 -0.284545 -0.135805 0.101884 0.130783 0.266131 0.199783 0.350616 0.025340 -0.004263 0.011532 0.184444 0.248344 0.176062 -0.022026 -0.039366 0.00000 1.91874157e+00 5.99751804e-01 1.03183864e+00 1.92568130e+02 -1.25265956e+01 1.87627897e+02 1.07759732e+01 -2.38552240e+00 1.30215788e+02 -10.6630 -3.4708 -0.0007 -0.0004 0.0005 9.4424 17.5177 35.6004 40.9864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8353 35.4263 40.9221 55.6351 68.6085 84.9396 94.9902 97.9643 109.0706 126.4155 131.3122 163.5735 173.5854 179.0647 184.7083 211.4054 242.3205 246.9359 250.9237 281.9619 312.8954 322.4162 338.1516 353.9540 375.2475 390.8956 402.3047 476.8840 480.7000 516.8086 554.7129 569.6872 583.4928 609.7683 654.2426 691.5448 700.0691 730.8298 742.5685 751.5254 779.9198 809.0994 817.2313 883.6947 895.6425 910.6845 914.9074 929.4745 957.4427 961.0012 967.8419 985.6908 1004.3949 1017.0738 1027.4948 1042.1543 1046.3024 1049.4030 1055.3789 1087.9234 1114.5232 1118.9877 1141.0522 1144.8148 1148.5576 1199.4885 1207.2926 1220.8279 1238.0141 1249.2286 1256.9706 1260.6560 1267.1424 1277.0862 1293.3986 1305.7586 1318.9200 1329.5399 1340.3224 1356.1119 1361.3650 1380.2352 1391.2015 1393.8866 1407.0468 1430.2056 1446.3685 1452.3322 1455.4849 1456.6256 1456.9547 1460.8179 1468.5453 1472.5394 1478.1685 1482.3382 1489.7041 1589.7548 2960.7565 2980.5776 2985.3843 2994.0793 3000.2048 3007.1760 3028.8179 3031.5630 3057.2811 3062.3468 3065.8484 3074.8838 3093.9717 3096.5074 3098.7776 3106.7076 3109.2701 3112.7914 3121.2477 3123.5487 3128.3224 3157.6502 5.7188 7.7848 4.4941 4.2803 6.8547 3.1664 3.1019 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