Gaussian 09 GINC-KIMIK2034 CBGUSER 000206017 EM64L-G09RevD.01 15-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 259.62629999999984 0 1 AuxInfo=1/0/N:13,14,15,16,19,17,9,18,7,8,10,11,6,5,12,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:38ClONN2C3CC3C3CC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s7;s8;s1s10s11;s7;s8;s10;s11;s3;s3s4;s4s17;s6;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2681.inp" -scrdir="/scratch/" chk=000206017.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 000206017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 12 6 35 9 17 18 18 19 6 7 8 9 20 10 13 11 14 21 22 12 15 12 16 23 24 25 26 27 28 29 30 31 32 33 34 19 36 37 38 1.7293 1.438 0.9813 1.466 1.4033 1.4086 1.3527 1.3949 1.5147 1.4128 1.41 1.5542 1.1193 1.4089 1.4976 1.4127 1.4944 1.1137 1.1195 1.402 1.4931 1.3996 1.493 1.1027 1.099 1.1013 1.1063 1.0993 1.1002 1.1017 1.1009 1.0995 1.1009 1.1013 1.1008 1.3975 1.0718 1.0773 1.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 17 18 6 6 7 2 2 2 5 5 9 5 5 10 5 5 11 3 3 3 6 6 21 7 7 12 8 8 12 1 1 10 7 7 7 23 23 24 8 8 8 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 3 3 19 3 3 4 4 4 17 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 19 19 19 35 17 18 18 19 7 8 8 5 9 20 9 20 20 10 13 13 11 14 14 6 21 22 21 22 22 12 15 15 12 16 16 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 36 36 4 37 37 17 38 38 109.8092 125.7733 126.9114 107.2071 106.6176 118.01 120.9953 120.9904 108.2992 108.787 107.3289 110.0366 111.575 110.7064 119.7905 120.5398 119.6607 119.5744 120.3943 120.0301 111.2903 110.043 110.1739 110.1666 108.5758 106.4654 118.088 123.0662 118.8457 118.2491 122.8975 118.8534 118.3041 118.3925 123.3031 112.1334 110.9433 112.3977 106.8061 106.338 107.9125 109.9793 113.2389 111.9811 107.4992 106.0436 107.7471 111.1496 111.0962 113.0977 106.9111 106.9369 107.3352 112.8392 111.0322 111.3208 107.128 107.2007 107.0228 105.9195 123.4383 130.6314 110.0938 123.878 126.0218 110.1581 121.1966 128.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 17 17 17 18 18 18 9 9 18 18 9 9 17 17 19 19 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 2 5 5 5 20 20 20 5 5 13 13 5 5 5 10 10 10 5 5 14 14 5 5 5 11 11 11 7 7 15 15 7 7 7 12 12 12 8 8 16 16 8 8 8 12 12 12 3 3 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 17 17 17 17 6 6 6 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 19 19 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 19 19 19 19 5 9 20 6 21 22 6 21 22 19 36 19 36 4 37 4 37 3 37 17 38 2 9 20 2 9 20 10 13 10 13 11 14 11 14 3 21 22 3 21 22 3 21 22 12 15 12 15 23 24 25 23 24 25 12 16 12 16 26 27 28 26 27 28 1 11 1 11 29 30 31 29 30 31 1 10 1 10 32 33 34 32 33 34 4 38 4 38 161.7897 -78.6279 41.1987 -86.4681 151.1187 34.0236 89.2587 -33.1546 -150.2496 177.0225 -4.0578 0.5983 179.518 -176.9907 3.8806 -0.6193 -179.748 0.3733 179.4789 0.0143 -179.8152 -139.2203 101.9856 -21.3077 41.5284 -77.2657 159.4411 179.9214 -1.1752 -0.8273 178.0761 179.8737 -0.5171 0.6448 -179.746 75.3969 -162.2612 -46.0316 -166.1085 -43.7666 72.4629 -42.3087 80.0331 -163.7373 0.4907 -179.4883 -178.4224 1.5986 158.4727 -82.1943 38.7312 -22.6225 96.7105 -142.364 -0.1373 179.8177 -179.7479 0.2071 -68.2099 171.5043 49.4271 111.3976 -8.8883 -130.9654 179.7814 0.0133 -0.2386 179.9932 123.1171 -117.9653 2.8141 -56.8618 62.0559 -177.1647 -179.959 -0.1911 0.0841 179.852 1.2706 -119.0151 121.8567 -178.7747 60.9396 -58.1886 -0.3887 179.4247 -179.2007 0.6126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10872 LenP2D= 34752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.76D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00077 0.00222 0.00273 0.00333 0.00546 0.00566 0.00990 0.01274 0.01402 0.01499 0.01603 0.01704 0.01763 0.01832 0.01975 0.02003 0.02145 0.02187 0.02634 0.03206 0.04199 0.04776 0.05285 0.05410 0.05597 0.06036 0.06462 0.06824 0.07179 0.07195 0.07227 0.07282 0.07337 0.07446 0.08135 0.09704 0.12207 0.13817 0.15340 0.15462 0.15719 0.15922 0.15946 0.15971 0.16013 0.16041 0.16059 0.16077 0.16151 0.16168 0.16322 0.16334 0.16519 0.18061 0.19414 0.20748 0.22442 0.22946 0.24152 0.24595 0.24918 0.25009 0.25048 0.26284 0.26355 0.27364 0.28324 0.31247 0.31781 0.31953 0.32223 0.32541 0.32851 0.33015 0.33119 0.33169 0.33320 0.33431 0.33491 0.33583 0.33653 0.33825 0.33850 0.33918 0.34030 0.34180 0.34274 0.35694 0.36018 0.36306 0.36473 0.36950 0.37476 0.39286 0.39968 0.41190 0.42148 0.45040 0.45754 0.46339 0.50928 0.52004 0.52585 0.55261 0.57986 0.66041 0.76845 RFO step: Lambda=-8.33224313D-08. 1 2 3 0.00125429 0.00000143 0.00000000 0.00000136 0.00000014 0.00000014 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 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 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 3.49447 2.79393 1.87697 2.78171 2.65691 2.63743 2.54841 2.65480 2.88927 2.70287 2.69593 2.95019 2.08742 2.69908 2.88600 2.70105 2.87955 2.08790 2.08170 2.67682 2.87278 2.67069 2.86709 2.07597 2.09243 2.09020 2.08756 2.09548 2.07471 2.09006 2.07673 2.08928 2.08689 2.09297 2.07745 2.64270 2.05397 2.05624 2.05507 1.89143 2.20291 2.21375 1.86223 1.83538 2.05938 2.11767 2.10509 1.92764 1.94073 1.88284 1.94194 1.91199 1.85627 2.10077 2.10619 2.07621 2.09178 2.14102 2.05037 1.95152 1.89514 1.90393 1.90243 1.92469 1.88471 2.04388 2.11195 2.12736 2.05461 2.09140 2.13717 2.06047 2.05249 2.17018 1.95153 1.95786 1.94491 1.86378 1.86645 1.87413 1.92983 1.94191 1.94773 1.85698 1.87122 1.91269 1.94241 1.94365 1.94378 1.87630 1.87591 1.87844 1.94008 1.93725 1.94964 1.86660 1.88958 1.87736 1.84598 2.12796 2.30789 1.95221 2.14101 2.18984 1.92892 2.11376 2.24049 2.95154 -1.16680 0.86235 -1.43747 2.74604 0.69606 1.59116 -0.50852 -2.55850 3.05737 -0.13382 0.01011 3.10210 -3.05600 0.10180 -0.00950 -3.13488 0.00465 3.12950 0.00205 -3.13332 -2.23885 1.88019 -0.16733 0.95170 -1.21244 3.02322 -3.08379 0.06409 0.00921 -3.12610 3.07889 -0.06953 -0.01246 3.12230 1.03407 3.12948 -1.08752 -3.09241 -0.99700 1.06919 -1.01132 1.08409 -3.13291 -0.00157 -3.14158 3.13385 -0.00616 3.07798 -1.11185 0.99015 -0.05742 2.03593 -2.14525 0.00795 -3.13550 -3.12717 0.01257 -2.34155 1.88201 -0.26038 0.79336 -1.26626 2.87454 -3.13374 -0.00291 0.00626 3.13709 1.07926 -3.11060 -1.01364 -2.06067 0.03264 2.12961 3.13059 -0.00028 -0.00909 -3.13997 0.81306 -1.26222 2.92578 -2.33048 1.87743 -0.21776 -0.00770 3.12709 -3.09243 0.04237 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00005 0.00007 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00113 -0.00012 -0.00003 -0.00012 -0.00003 0.00041 0.00040 0.00032 0.00041 0.00040 0.00032 -0.00026 -0.00035 -0.00025 -0.00033 0.00311 0.00316 0.00283 0.00310 0.00315 0.00282 0.00003 0.00019 0.00053 0.00069 3.49432 2.79386 1.87701 2.78177 2.65691 2.63742 2.54841 2.65476 2.88928 2.70272 2.69602 2.95015 2.08746 2.69924 2.88598 2.70100 2.87958 2.08791 2.08168 2.67680 2.87281 2.67081 2.86707 2.07595 2.09243 2.09019 2.08753 2.09547 2.07477 2.09006 2.07673 2.08928 2.08696 2.09299 2.07740 2.64273 2.05397 2.05624 2.05507 1.89147 2.20292 2.21376 1.86221 1.83535 2.05947 2.11761 2.10506 1.92745 1.94078 1.88291 1.94218 1.91193 1.85617 2.10071 2.10627 2.07619 2.09190 2.14091 2.05035 1.95139 1.89507 1.90398 1.90235 1.92490 1.88473 2.04400 2.11196 2.12722 2.05456 2.09120 2.13742 2.06039 2.05266 2.17008 1.95153 1.95780 1.94502 1.86380 1.86641 1.87410 1.92970 1.94215 1.94757 1.85704 1.87121 1.91269 1.94243 1.94360 1.94381 1.87630 1.87596 1.87839 1.93993 1.93741 1.94972 1.86656 1.88940 1.87749 1.84596 2.12805 2.30780 1.95224 2.14099 2.18983 1.92895 2.11379 2.24043 2.95178 -1.16636 0.86273 -1.43724 2.74650 0.69650 1.59147 -0.50797 -2.55797 3.05747 -0.13417 0.01013 3.10168 -3.05613 0.10165 -0.00956 -3.13496 0.00473 3.12959 0.00198 -3.13353 -2.23845 1.88050 -0.16699 0.95198 -1.21226 3.02344 -3.08422 0.06375 0.00890 -3.12631 3.07894 -0.06944 -0.01254 3.12226 1.03346 3.12864 -1.08826 -3.09306 -0.99788 1.06841 -1.01199 1.08319 -3.13370 -0.00121 -3.14123 3.13411 -0.00590 3.07753 -1.11232 0.98967 -0.05778 2.03556 -2.14563 0.00834 -3.13512 -3.12681 0.01292 -2.34251 1.88091 -0.26154 0.79245 -1.26732 2.87342 -3.13385 -0.00293 0.00614 3.13707 1.07968 -3.11021 -1.01332 -2.06026 0.03304 2.12993 3.13034 -0.00063 -0.00934 -3.14030 0.81617 -1.25906 2.92861 -2.32738 1.88058 -0.21494 -0.00767 3.12729 -3.09189 0.04306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.007253 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543270e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 12 6 35 9 17 18 18 19 6 7 8 9 20 10 13 11 14 21 22 12 15 12 16 23 24 25 26 27 28 29 30 31 32 33 34 19 36 37 38 1.8492 1.4785 0.9933 1.472 1.406 1.3957 1.3486 1.4049 1.5289 1.4303 1.4266 1.5612 1.1046 1.4283 1.5272 1.4293 1.5238 1.1049 1.1016 1.4165 1.5202 1.4133 1.5172 1.0986 1.1073 1.1061 1.1047 1.1089 1.0979 1.106 1.099 1.1056 1.1043 1.1076 1.0993 1.3985 1.0869 1.0881 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 9 9 17 18 6 6 7 2 2 2 5 5 9 5 5 10 5 5 11 3 3 3 6 6 21 7 7 12 8 8 12 1 1 10 7 7 7 23 23 24 8 8 8 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 3 3 19 3 3 4 4 4 17 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 19 19 19 35 17 18 18 19 7 8 8 5 9 20 9 20 20 10 13 13 11 14 14 6 21 22 21 22 22 12 15 15 12 16 16 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 36 36 4 37 37 17 38 38 108.3712 126.2173 126.8385 106.6978 105.1598 117.9936 121.3333 120.6129 110.4454 111.1956 107.8787 111.2652 109.5492 106.3567 120.3653 120.6759 118.9578 119.8502 122.6715 117.4773 111.8136 108.5837 109.0869 109.0014 110.2769 107.9858 117.1056 121.0057 121.8886 117.7207 119.8282 122.451 118.0563 117.5989 124.3421 111.8147 112.1772 111.435 106.7868 106.9396 107.3796 110.5713 111.263 111.5969 106.397 107.2128 109.589 111.2919 111.3628 111.3706 107.5043 107.4815 107.6269 111.1582 110.9962 111.7061 106.9484 108.265 107.5646 105.7669 121.9229 132.2324 111.8531 122.6711 125.4686 110.5189 121.1095 128.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 35 35 35 17 17 17 18 18 18 9 9 18 18 9 9 17 17 19 19 18 18 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 2 5 5 5 20 20 20 5 5 13 13 5 5 5 10 10 10 5 5 14 14 5 5 5 11 11 11 7 7 15 15 7 7 7 12 12 12 8 8 16 16 8 8 8 12 12 12 3 3 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 17 17 17 6 6 6 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 19 19 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 19 19 19 5 9 20 6 21 22 6 21 22 19 36 19 36 4 37 4 37 3 37 17 38 2 9 20 2 9 20 10 13 10 13 11 14 11 14 3 21 22 3 21 22 3 21 22 12 15 12 15 23 24 25 23 24 25 12 16 12 16 26 27 28 26 27 28 1 11 1 11 29 30 31 29 30 31 1 10 1 10 32 33 34 32 33 34 4 38 4 169.111 -66.8526 49.4089 -82.3608 157.3366 39.8811 91.1667 -29.1358 -146.5913 175.1747 -7.6672 0.5793 177.7374 -175.0957 5.8328 -0.5441 -179.6156 0.2666 179.3069 0.1174 -179.5258 -128.2767 107.727 -9.5874 54.5287 -69.4677 173.218 -176.6879 3.6718 0.5278 -179.1124 176.4075 -3.9837 -0.7141 178.8946 59.248 179.3062 -62.3101 -177.1821 -57.1239 61.2598 -57.9444 62.1137 -179.5025 -0.0899 -179.9994 179.5565 -0.353 176.3551 -63.7043 56.7312 -3.2902 116.6505 -122.9141 0.4553 -179.6511 -179.1735 0.7201 -134.1611 107.8314 -14.9184 45.4564 -72.5511 164.6991 -179.5499 -0.1665 0.3588 179.7421 61.8373 -178.2245 -58.0773 -118.0679 1.8703 122.0175 179.3698 -0.0162 -0.5208 -179.9068 46.5848 -72.3198 167.6347 -133.5268 107.5686 -12.4769 -0.441 179.1693 -177.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 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5.794717 7.640062 8.127076 2.247726 0.000000 10.450222 4.276274 2.236287 1.404862 5.890361 4.416943 6.820985 6.564525 3.668759 8.180031 7.963723 8.623897 6.659547 6.157737 9.293219 8.885163 1.398457 2.187041 0.000000 6.609161 2.099727 2.702998 4.214063 2.165196 1.104617 2.586579 3.472671 2.151448 4.013604 4.636288 4.793071 2.353897 4.124158 5.003287 5.996474 3.667344 3.176487 4.437969 0.000000 6.629807 3.449727 2.103378 4.010289 2.762836 2.186598 3.373693 3.533142 1.104869 4.470889 4.588250 4.928667 3.609162 3.951556 5.544845 5.726753 3.409406 2.716867 4.308947 2.482083 0.000000 6.754822 2.789634 2.107332 4.347178 2.814125 2.200626 4.006668 2.968510 1.101590 5.015138 4.219905 5.044526 4.681131 2.677512 6.367515 5.034985 2.765765 3.375867 4.048273 3.076056 1.784903 0.000000 5.277158 5.106943 5.824236 7.106570 3.487207 4.018689 2.187713 4.668012 4.935848 2.637797 4.906224 4.047263 1.098558 6.050534 2.425178 6.398434 7.010435 5.938953 7.683723 3.432962 4.544887 5.705689 0.000000 6.024833 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3.441205 4.601030 5.164646 1.097889 6.432486 3.957868 3.865747 5.124855 5.236960 3.671737 3.760217 2.323583 6.156296 5.352604 5.166482 1.772991 1.803140 0.000000 3.829085 6.212565 7.527396 9.095918 4.249280 5.334767 2.903875 4.910587 6.391973 2.180684 4.531739 3.287012 2.939021 6.409043 1.106013 5.798441 8.628253 7.897321 9.495942 5.084810 6.075869 6.896907 2.230538 3.828907 3.460228 6.795248 7.035542 6.805302 0.000000 2.491724 6.961556 8.119075 9.903969 4.656022 5.998118 3.479453 4.901534 6.808539 2.176209 4.088045 2.675091 4.039851 6.388608 1.098956 5.082968 9.250819 8.620630 10.248183 6.008556 6.382181 7.094064 3.508321 4.734659 4.814001 6.714891 6.810906 7.033851 1.778239 0.000000 3.878493 6.471651 7.108976 8.668094 4.233745 5.281691 2.880136 4.916064 5.939688 2.181355 4.551686 3.309979 2.893873 6.421205 1.105599 5.828543 8.363330 7.378006 9.203881 5.064064 5.344945 6.434789 2.225917 3.326407 3.836746 7.005881 6.797851 6.879096 1.783332 1.779299 0.000000 3.990562 5.504973 6.707358 8.978454 4.154750 5.225430 4.890498 2.782568 5.375469 4.591791 2.175078 3.365360 6.393399 2.670429 5.895083 1.104335 7.196778 7.929986 8.576595 6.192162 5.547931 4.661912 6.981947 6.741354 6.902092 2.511821 2.396248 3.757310 6.635182 5.904751 6.459540 0.000000 3.695315 5.441181 7.351443 9.586819 4.273094 5.441615 4.890366 2.952716 6.049284 4.481924 2.175488 3.221407 6.389482 3.010143 5.717245 1.107554 7.763415 8.580220 9.135096 6.326558 6.371684 5.504920 6.903100 6.994853 6.711240 2.366892 3.347907 3.975022 6.222740 5.677106 6.528115 1.777450 0.000000 2.525983 6.414533 7.866502 10.122924 4.642064 6.011594 4.899953 3.463645 6.441023 4.111024 2.178113 2.698253 6.401263 3.965883 5.106913 1.099338 8.518486 8.977887 9.866325 6.806431 6.461777 5.946873 6.731162 6.933061 6.982986 3.723660 3.996582 5.040711 5.835898 4.825686 5.806211 1.785802 1.780478 0.000000 7.831371 0.993252 2.669631 4.026265 3.316870 2.024381 4.344267 3.994688 2.734797 5.643034 5.374704 6.012558 4.502768 3.825641 6.856607 6.387061 2.632335 3.561838 3.527025 2.289941 3.713235 3.157333 5.560608 4.536089 3.996268 4.463611 4.519663 2.885211 6.890448 7.760995 7.125478 6.425947 6.409327 7.394734 0.000000 9.086416 3.033938 2.185011 3.371343 4.752101 3.520190 6.002039 4.994506 2.866170 7.211442 6.387792 7.317312 6.346713 4.217920 8.549719 7.065580 1.086913 3.282575 2.276042 4.087707 3.848423 2.687022 7.443130 6.045595 6.152467 4.948187 4.311091 3.254342 8.848311 9.374652 8.675547 6.678461 7.205502 8.104967 2.634806 0.000000 8.922914 4.551500 2.184366 2.169228 4.799261 3.655926 5.127430 5.876845 2.879518 6.408894 7.024632 7.201726 4.563344 6.203858 7.169186 8.255982 3.288979 1.088116 3.246098 3.208321 2.621965 3.807629 5.384225 3.639116 4.625370 7.255100 6.310076 5.676461 7.438387 8.160382 6.772617 8.123669 8.804524 9.014976 4.222146 4.277203 0.000000 11.430392 5.040202 3.300691 2.176011 6.858982 5.379346 7.830072 7.468536 4.700149 9.192960 8.882949 9.602447 7.666038 6.933341 10.323333 9.736130 2.241966 3.219419 1.087498 5.409940 5.381500 4.982050 8.688652 7.134672 7.307019 7.695392 7.047714 5.956165 10.491347 11.279571 10.261160 9.397182 9.915416 10.746846 4.218081 2.804699 4.238925 0.000000 0.7624007 0.1624293 0.1419137 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10827 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.25546594375 -1226.31826099515 -0.062795051400 -1226.57156820273 -0.253307207580 -1226.58607713212 -0.014508929390 -1226.63834247574 -0.052265343626 -1226.64114175715 -0.002799281408 -1226.64129903340 -0.000157276252 -1226.64137048707 -0.000071453670 -1226.64137574982 -0.000005262745 -1226.64129007385 0.000085675966 -1226.64129046034 -0.000000386486 -1226.64129034940 0.000000110937 -1226.64129064801 -0.000000298608 -1226.64129065516 -0.000000007145 -1226.64129065582 -0.000000000668 -1226.64129065594 -0.000000000114 -1226.64129065595 -0.000000000008 -1226.64129065590 0.000000000042 -1226.64129066 18 1.222362468043e+03 -5.986138256442e+03 1.982420527705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.17917815e-01 -3.55487860e-01 3.85966441e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046996318 0.001964648 -0.008949042 -0.005116543 -0.014428605 0.017978610 -0.002111449 0.002644850 -0.004621681 0.000111221 0.011225217 -0.002308942 -0.003190057 0.007959442 0.004269194 0.000811329 0.003778638 -0.005072095 -0.000193596 -0.000951624 0.001135496 0.001500427 -0.002555406 -0.002504227 0.003327145 0.004023444 -0.008629642 0.001535195 0.001594434 0.000018551 -0.002606088 -0.003015525 -0.000086546 -0.032432618 0.000780794 0.006492929 -0.002121376 0.012679526 0.007245612 -0.004384542 -0.018742884 0.005023992 0.004186448 0.013585059 0.001369213 0.003905908 -0.014255259 -0.001828470 -0.003398539 0.011404663 -0.000765670 -0.009175723 -0.021662856 0.006643937 0.009158273 0.001927194 -0.002012320 0.001789007 -0.004967204 -0.011581319 -0.004676234 -0.000660757 0.004458373 -0.004235877 0.011198632 0.003864201 -0.003470069 -0.001340269 -0.000282092 -0.004422800 0.003023009 -0.003754692 -0.000538341 0.002364122 0.000081415 0.000087891 -0.000469480 -0.003734290 -0.002065468 0.001097018 -0.001984141 0.000435864 -0.003268527 0.000670044 0.003065685 -0.000288858 0.000472767 0.002575361 0.001006240 -0.002439281 0.001695485 -0.000085150 -0.001438512 0.003214896 0.001660918 -0.000075714 0.003292318 -0.000312169 0.001010670 0.002831980 0.000412122 -0.002210014 -0.007681492 0.000700118 0.003601983 0.004623856 -0.010568356 0.000176070 0.004068096 0.005219632 -0.002518230 -0.007391891 -0.002676791 0.002283863 0.046996318 0.007892397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.66292836052 -1226.66296867749 -0.000040316971 -1226.66296800105 0.000000676437 -1226.66296888425 -0.000000883194 -1226.66296890306 -0.000000018808 -1226.66296891010 -0.000000007044 -1226.66296891029 -0.000000000189 -1226.66296891036 -0.000000000068 -1226.66296891034 0.000000000013 -1226.66296891 9 1.221558726853e+03 -5.940005216464e+03 1.959744248699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701087 -18.775693 -14.069983 -13.991010 -9.975463 -9.963740 -9.961653 -9.955714 -9.938485 -9.928654 -9.928085 -9.925852 -9.925036 -9.922374 -9.921124 -9.905246 -9.896588 -9.894224 -9.889832 -9.180241 -7.005570 -6.992532 -6.992137 -0.950837 -0.937753 -0.821637 -0.813298 -0.769285 -0.737250 -0.719702 -0.690225 -0.671876 -0.666145 -0.655284 -0.624822 -0.591039 -0.586739 -0.549448 -0.528409 -0.516465 -0.512618 -0.491849 -0.488509 -0.451413 -0.431460 -0.422737 -0.409982 -0.403193 -0.397986 -0.389430 -0.384983 -0.382253 -0.377942 -0.369755 -0.368915 -0.365533 -0.362141 -0.360187 -0.354796 -0.344551 -0.342175 -0.337843 -0.318500 -0.316747 -0.304808 -0.285582 -0.279147 -0.263684 -0.252932 -0.235330 -0.217279 -0.214319 -0.213063 -0.212491 -0.048947 -0.042577 -0.028991 -0.018932 0.008179 0.038519 0.062027 0.067572 0.075002 0.083145 0.093912 0.096440 0.100432 0.101747 0.111983 0.116499 0.118481 0.127996 0.132305 0.134773 0.140889 0.147008 0.150059 0.152869 0.158243 0.164396 0.166747 0.173545 0.180520 0.186977 0.190802 0.200381 0.206802 0.217481 0.225278 0.234225 0.244617 0.248338 0.253671 0.268759 0.270796 0.275850 0.280509 0.286332 0.291992 0.294672 0.298669 0.306588 0.312764 0.321751 0.322264 0.331741 0.339834 0.345081 0.347081 0.351652 0.360413 0.367317 0.379759 0.386332 0.390293 0.393772 0.401585 0.409447 0.414082 0.422793 0.435383 0.437250 0.445067 0.448083 0.461559 0.472599 0.480397 0.487169 0.494258 0.506512 0.513859 0.523763 0.542672 0.564224 0.581082 0.586840 0.600815 0.610661 0.618388 0.623834 0.634063 0.664144 0.682058 0.708595 0.715813 0.730577 0.736461 0.759556 0.771650 0.792248 0.811297 0.815673 0.818731 0.852479 0.861569 0.874807 0.892469 0.904025 0.936826 0.946486 0.968627 0.974124 0.992867 1.000539 1.011772 1.023970 1.041597 1.065900 1.077422 1.086863 1.091456 1.112931 1.125372 1.130827 1.144635 1.160626 1.170377 1.179839 1.194445 1.204203 1.209823 1.236904 1.247266 1.283086 1.293837 1.309378 1.334365 1.372775 1.401244 1.422626 1.458414 1.490096 1.723144 5.891287 5.921432 5.956693 8.881548 22.301516 22.399541 22.455933 22.548027 22.580478 22.586524 22.616425 22.627110 22.628677 22.644510 22.651027 22.659732 22.713300 22.735472 22.864036 31.439541 31.509596 41.514653 217.792388 137.016808 29.117993 22.045710 22.047901 15.958305 15.955122 15.956864 15.955787 15.956161 15.955178 15.954889 15.954686 15.954529 15.953814 15.956003 15.955198 15.955366 15.955402 15.954970 21.398014 20.479642 20.497044 20.496806 2.102290 2.212597 1.974133 1.758680 2.208668 1.467366 1.914249 1.807053 1.680376 1.514923 1.354361 1.562209 1.620833 1.660470 1.555923 1.503886 1.520840 1.580342 1.278947 1.382883 1.272704 1.361012 1.234782 1.550394 1.244661 1.104848 1.098277 1.564912 1.101105 1.344829 0.993528 1.457074 1.422879 1.243229 1.335017 1.077043 1.244235 1.161684 1.234911 1.510789 1.655632 1.517534 1.952649 1.691015 2.364683 1.816909 2.031114 1.817174 1.602079 1.260697 1.418741 1.630418 1.462704 1.721602 2.691630 1.723520 1.598756 1.274655 1.201025 1.397165 1.315123 1.446941 1.216520 1.422094 1.183533 1.331149 1.211236 1.173423 1.424513 1.191446 1.056819 1.174305 1.250417 1.225275 1.168693 1.324896 1.442867 1.312368 1.227472 1.316866 1.408408 1.389980 1.290460 1.561318 1.313389 1.379085 1.272047 1.190894 0.976006 1.344572 1.744832 1.540763 1.632304 1.747039 1.831081 1.535363 1.816964 1.729479 1.573862 1.551403 1.579294 1.652258 1.641694 1.898570 1.909027 1.818383 1.679832 1.810956 1.759773 2.181775 1.897536 2.234201 2.127394 1.859058 2.333006 2.179334 1.820328 2.572308 2.462489 1.565710 2.349307 2.713588 1.963467 2.129274 2.102619 2.215050 1.866912 2.144949 1.893457 2.390069 2.568470 3.145284 2.481518 2.416338 2.357325 2.056120 2.304170 2.113350 2.707828 2.058983 2.527967 2.931981 2.520635 2.791433 2.598846 2.783415 2.586736 2.531000 2.690894 2.677559 2.518935 2.781804 2.891530 2.940982 2.816191 2.924963 2.895138 2.850219 2.872692 2.835593 2.805219 2.835492 2.751772 2.525589 2.724656 2.831900 2.813395 2.804918 2.939232 2.663109 2.708172 2.731667 2.769976 2.809458 3.018371 2.995042 2.806330 2.900510 3.427873 3.083739 2.924469 2.774816 2.915780 3.460050 2.875286 3.232269 2.993748 3.420137 3.354418 4.930328 16.518053 16.578657 16.511280 34.898577 57.413841 57.399288 57.399560 57.410190 57.415189 57.407718 57.396644 57.393737 57.393165 57.392195 57.390343 57.393906 57.399741 57.398671 57.392636 80.073221 80.069757 105.847799 562.009061 1.221558726853D+03 PT20291.500S 2017-11-15T09:59:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.019644 -0.462592 -0.108124 -0.093409 0.344258 -0.266774 0.040232 0.146360 -0.449240 0.431547 0.406847 -0.683454 -0.829424 -0.803855 -0.816726 -0.814122 -0.221478 -0.203481 -0.329051 0.226167 0.249638 0.236918 0.226421 0.240118 0.225343 0.284841 0.204423 0.206774 0.249555 0.249578 0.212615 0.214545 0.248701 0.245700 0.364369 0.286139 0.261937 0.259059 0.00000 -9.96374 -9.96165 -9.95571 -9.93848 -9.92865 -9.92808 -9.92585 -9.92504 -9.92237 -9.92112 -9.90525 -9.89659 -9.89422 -9.88983 -9.18024 -7.00557 -6.99253 -6.99214 -0.95084 -0.93775 -0.82164 -0.81330 -0.76928 -0.73725 -0.71970 -0.69023 -0.67188 -0.66614 -0.65528 -0.62482 -0.59104 -0.58674 -0.54945 -0.52841 -0.51647 -0.51262 -0.49185 -0.48851 -0.45141 -0.43146 -0.42274 -0.40998 -0.40319 -0.39799 -0.38943 -0.38498 -0.38225 -0.37794 -0.36976 -0.36892 -0.36553 -0.36214 -0.36019 -0.35480 -0.34455 -0.34217 -0.33784 -0.31850 -0.31675 -0.30481 -0.28558 -0.27915 -0.26368 -0.25293 -0.23533 -0.21728 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.075125 -0.455123 -0.105398 -0.093784 0.326988 -0.305081 0.097836 0.168937 -0.458927 0.409539 0.444169 -0.665797 -0.887633 -0.869528 -0.832364 -0.815284 -0.224401 -0.203503 -0.324545 0.254091 0.241580 0.270172 0.266768 0.228276 0.246693 0.236911 0.221445 0.292708 0.236684 0.256223 0.232574 0.230038 0.240977 0.252485 0.363921 0.284320 0.257955 0.255206 0.00000 5.16024472e-01 -1.61604635e-01 -1.69221694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3116 -0.4108 -0.4301 1.4401 -152.7790 -109.6803 -123.6621 10.2643 -3.2647 1.8445 -24.0719 19.0268 5.0450 10.2643 -3.2647 1.8445 -6.0188 -2.3414 13.4719 -13.3006 -68.1527 42.7939 -41.6205 3.9009 3.0334 6.8104 -8896.5827 -1668.4489 -415.1105 395.5766 -98.6039 -5.6523 -45.3290 66.0727 -32.6386 -1561.6260 -1398.7604 -346.6131 -25.2186 33.4344 -16.8820 0 -1226.6629689 5.262E-9 2.015E-5 -17.8968383,14.1459673,3.750871,7.6312763,-2.4272232,1.3713771 C01 [X(C15H19Cl1N2O1)] 0.5160245 -0.1616046 -0.1692217 @ -0.000023792 0.000040262 0.000015754 0.000031791 -0.000008970 -0.000016488 -0.000017275 0.000007021 0.000002229 -0.000009429 -0.000012832 -0.000013321 -0.000003499 0.000062065 0.000031357 -0.000020241 -0.000012802 -0.000025488 -0.000090412 -0.000019668 0.000001254 0.000072079 -0.000018650 0.000008685 0.000030363 -0.000033898 0.000007287 0.000036494 -0.000027470 -0.000005065 -0.000012187 -0.000014574 -0.000018746 0.000044604 0.000040135 0.000009717 0.000005439 -0.000000298 0.000002723 -0.000002860 -0.000026025 -0.000051078 0.000007263 0.000019588 0.000034749 0.000003038 -0.000003623 0.000037456 0.000022853 -0.000005694 0.000023977 -0.000004553 -0.000015055 0.000001327 -0.000004123 0.000013565 -0.000031171 -0.000000903 0.000009437 -0.000005441 -0.000000053 0.000011857 0.000000800 -0.000003719 0.000011748 -0.000014217 -0.000013947 -0.000007778 0.000009684 -0.000002340 -0.000004429 0.000004003 -0.000010458 0.000006048 0.000001773 0.000009121 0.000014570 0.000004244 -0.000003872 0.000002207 0.000008950 -0.000007220 0.000007703 0.000016834 -0.000001300 -0.000009345 0.000001045 0.000001068 0.000000736 0.000001840 0.000002119 0.000003290 0.000003614 0.000004216 0.000005928 -0.000013849 -0.000003106 -0.000004855 -0.000003139 -0.000014328 -0.000001069 -0.000005515 -0.000016718 -0.000005284 -0.000002596 -0.000009432 -0.000010931 -0.000023679 -0.000001190 -0.000003618 -0.000000312 0.000006511 -0.000009290 0.000000803 259.62629999999984 AuxInfo=1/0/N:13,14,15,16,19,17,9,18,7,8,10,11,6,5,12,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:38ClONN2C3CC3C3CC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s7;s8;s1s10s11;s7;s8;s10;s11;s3;s3s4;s4s17;s6;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000206017 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:13,14,15,16,19,17,9,18,7,8,10,11,6,5,12,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:38ClONN2C3CC3C3CC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s7;s8;s1s10s11;s7;s8;s10;s11;s3;s3s4;s4s17;s6;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5112.inp" -scrdir="/scratch/" chk=000206017-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 000206017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000039 0.040397 0.010416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.0392669229 236 544 236 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.62629999999984 AuxInfo=1/0/N:13,14,15,16,19,17,9,18,7,8,10,11,6,5,12,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:38ClONN2C3CC3C3CC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s7;s8;s1s10s11;s7;s8;s10;s11;s3;s3s4;s4s17;s6;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.883004 0.000000 8.308292 2.970725 0.000000 10.404920 4.715999 2.273254 0.000000 4.646004 2.470385 3.857115 5.913083 0.000000 6.173161 1.478481 2.512363 4.470011 1.528934 0.000000 4.129799 3.614208 4.762255 6.591282 1.430296 2.536979 0.000000 4.128745 3.035400 4.593486 6.807208 1.426625 2.577098 2.481772 0.000000 6.859019 2.508429 1.472018 3.690861 2.550746 1.561172 3.533285 3.225927 0.000000 2.808921 4.822476 6.065638 7.962971 2.480154 3.860040 1.428292 2.878829 4.734727 0.000000 2.799697 4.399530 5.929785 8.141905 2.471464 3.882936 2.866464 1.429333 4.503651 2.502502 0.000000 1.849193 5.079663 6.502814 8.595445 2.796860 4.324065 2.426971 2.433022 5.072003 1.416513 1.413267 0.000000 5.351641 4.054472 4.778366 6.172772 2.570395 2.928558 1.527204 3.882973 3.887865 2.546485 4.393628 3.828707 0.000000 5.317318 2.959851 4.476234 6.694292 2.589249 3.045689 3.896625 1.523791 3.336879 4.401841 2.524832 3.815499 5.159238 0.000000 3.108129 6.117596 7.204431 8.906069 3.879126 5.101368 2.566718 4.398985 5.962054 1.520210 3.891228 2.567624 2.951008 5.921724 0.000000 3.104847 5.413054 6.955174 9.218105 3.859562 5.125916 4.383657 2.549940 5.570304 3.893763 1.517198 2.569101 5.910819 2.887331 5.132913 0.000000 9.238343 3.181962 1.405977 2.303605 4.746123 3.355761 5.830215 5.265655 2.566959 7.127925 6.667769 7.428050 5.934965 4.772587 8.356136 7.522690 0.000000 9.147713 4.023816 1.395666 1.348564 4.767015 3.429310 5.370680 5.718351 2.564810 6.708672 6.989580 7.362556 5.000037 5.794717 7.640061 8.127076 2.247726 0.000000 10.450222 4.276274 2.236288 1.404861 5.890361 4.416942 6.820985 6.564524 3.668758 8.180030 7.963723 8.623896 6.659547 6.157737 9.293218 8.885162 1.398457 2.187042 0.000000 6.609161 2.099726 2.702998 4.214063 2.165196 1.104617 2.586579 3.472671 2.151449 4.013604 4.636288 4.793071 2.353897 4.124158 5.003286 5.996474 3.667345 3.176487 4.437968 0.000000 6.629807 3.449727 2.103378 4.010289 2.762836 2.186599 3.373693 3.533142 1.104869 4.470889 4.588249 4.928666 3.609161 3.951556 5.544844 5.726753 3.409406 2.716867 4.308947 2.482083 0.000000 6.754822 2.789634 2.107331 4.347178 2.814125 2.200626 4.006668 2.968510 1.101589 5.015138 4.219905 5.044525 4.681130 2.677512 6.367514 5.034985 2.765765 3.375867 4.048273 3.076056 1.784902 0.000000 5.277158 5.106942 5.824236 7.106570 3.487207 4.018689 2.187713 4.668013 4.935849 2.637797 4.906224 4.047264 1.098559 6.050534 2.425178 6.398435 7.010435 5.938953 7.683723 3.432961 4.544887 5.705688 0.000000 6.024833 4.232741 4.214662 5.445721 2.932921 2.926576 2.198867 4.278007 3.471911 3.273356 4.924974 4.477557 1.107266 5.423350 3.674028 6.417224 5.489812 4.228232 6.096412 2.246214 2.985368 4.378174 1.770731 0.000000 6.053777 3.681527 4.741571 5.949212 2.874951 2.875640 2.188700 4.225879 4.073883 3.301517 4.904412 4.488973 1.106085 5.345303 3.741008 6.394815 5.737286 4.930160 6.373928 2.096421 4.048822 4.927989 1.771532 1.783568 0.000000 5.353571 3.597124 5.474423 7.640255 3.381707 3.949983 4.573381 2.173756 4.405153 4.878845 2.729483 4.085948 5.900156 1.104688 6.366473 2.635848 5.623854 6.808091 7.002407 4.985805 5.047276 3.748302 6.724438 6.303028 6.016981 0.000000 5.598456 3.758674 4.585785 6.813299 3.246351 3.641996 4.492439 2.185658 3.462739 4.914111 2.928218 4.233921 5.756139 1.108882 6.408176 3.008894 4.885268 5.908510 6.274597 4.730652 3.940582 2.554442 6.634717 5.864153 6.080030 1.772443 0.000000 6.228688 2.137837 3.773740 5.886917 2.719260 2.601314 4.137338 2.181476 2.898517 4.932692 3.441205 4.601030 5.164646 1.097889 6.432486 3.957868 3.865747 5.124855 5.236960 3.671738 3.760217 2.323583 6.156296 5.352603 5.166482 1.772992 1.803140 0.000000 3.829085 6.212565 7.527396 9.095918 4.249280 5.334767 2.903875 4.910587 6.391973 2.180684 4.531740 3.287012 2.939020 6.409043 1.106013 5.798442 8.628253 7.897320 9.495941 5.084810 6.075869 6.896906 2.230538 3.828908 3.460228 6.795248 7.035542 6.805302 0.000000 2.491724 6.961556 8.119075 9.903969 4.656022 5.998119 3.479453 4.901534 6.808539 2.176209 4.088046 2.675091 4.039851 6.388607 1.098957 5.082968 9.250819 8.620629 10.248183 6.008557 6.382181 7.094064 3.508321 4.734659 4.814002 6.714891 6.810906 7.033851 1.778239 0.000000 3.878493 6.471651 7.108976 8.668094 4.233745 5.281692 2.880137 4.916064 5.939688 2.181356 4.551687 3.309980 2.893873 6.421205 1.105599 5.828544 8.363330 7.378006 9.203881 5.064064 5.344945 6.434789 2.225917 3.326407 3.836747 7.005881 6.797851 6.879096 1.783332 1.779299 0.000000 3.990563 5.504974 6.707358 8.978455 4.154750 5.225431 4.890499 2.782568 5.375469 4.591792 2.175079 3.365361 6.393399 2.670429 5.895083 1.104335 7.196778 7.929986 8.576595 6.192163 5.547931 4.661913 6.981948 6.741354 6.902093 2.511821 2.396249 3.757311 6.635183 5.904751 6.459540 0.000000 3.695315 5.441181 7.351442 9.586819 4.273094 5.441615 4.890366 2.952716 6.049284 4.481924 2.175487 3.221406 6.389482 3.010142 5.717245 1.107553 7.763415 8.580220 9.135095 6.326558 6.371683 5.504920 6.903099 6.994853 6.711240 2.366891 3.347907 3.975022 6.222740 5.677106 6.528115 1.777450 0.000000 2.525983 6.414533 7.866502 10.122924 4.642064 6.011595 4.899953 3.463646 6.441024 4.111024 2.178113 2.698253 6.401262 3.965883 5.106913 1.099339 8.518487 8.977886 9.866326 6.806431 6.461777 5.946873 6.731162 6.933061 6.982986 3.723660 3.996583 5.040711 5.835898 4.825686 5.806211 1.785803 1.780479 0.000000 7.831370 0.993252 2.669632 4.026265 3.316870 2.024381 4.344267 3.994687 2.734797 5.643034 5.374704 6.012558 4.502768 3.825642 6.856606 6.387061 2.632335 3.561838 3.527025 2.289941 3.713235 3.157334 5.560608 4.536089 3.996267 4.463611 4.519663 2.885211 6.890447 7.760995 7.125478 6.425947 6.409327 7.394734 0.000000 9.086416 3.033938 2.185012 3.371344 4.752101 3.520191 6.002039 4.994506 2.866170 7.211442 6.387791 7.317312 6.346713 4.217920 8.549719 7.065580 1.086913 3.282576 2.276043 4.087708 3.848423 2.687023 7.443131 6.045594 6.152467 4.948187 4.311090 3.254342 8.848311 9.374652 8.675547 6.678461 7.205501 8.104968 2.634806 0.000000 8.922914 4.551500 2.184366 2.169228 4.799261 3.655926 5.127430 5.876845 2.879518 6.408894 7.024632 7.201726 4.563345 6.203858 7.169185 8.255982 3.288979 1.088116 3.246097 3.208321 2.621965 3.807629 5.384225 3.639116 4.625370 7.255101 6.310076 5.676461 7.438387 8.160383 6.772617 8.123670 8.804523 9.014976 4.222146 4.277204 0.000000 11.430392 5.040202 3.300692 2.176011 6.858982 5.379346 7.830072 7.468536 4.700149 9.192960 8.882949 9.602447 7.666038 6.933342 10.323332 9.736130 2.241966 3.219420 1.087498 5.409940 5.381501 4.982051 8.688652 7.134671 7.307019 7.695393 7.047714 5.956165 10.491347 11.279571 10.261161 9.397182 9.915416 10.746846 4.218081 2.804699 4.238925 0.000000 C15H19ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:13,14,15,16,19,17,9,18,7,8,10,11,6,5,12,1,4,3,2/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2/rA:38ClONN2C3CC3C3CC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s3s6;s7;s8;s1s10s11;s7;s8;s10;s11;s3;s3s4;s4s17;s6;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7624007 0.1624293 0.1419137 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10827 LenP2D= 34507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.30424588119 -1226.35783401463 -0.053588133448 -1226.60054854731 -0.242714532676 -1226.60267947396 -0.002130926651 -1226.66027141963 -0.057591945673 -1226.66291277957 -0.002641359938 -1226.66303154164 -0.000118762071 -1226.66308536312 -0.000053821477 -1226.66309265718 -0.000007294065 -1226.66295912850 0.000133528687 -1226.66295950198 -0.000000373487 -1226.66295942036 0.000000081628 -1226.66295965687 -0.000000236511 -1226.66295966870 -0.000000011833 -1226.66295966934 -0.000000000641 -1226.66295966951 -0.000000000170 -1226.66295966951 -0.000000000004 -1226.66295966953 -0.000000000017 -1226.66295967 18 1.221558682141e+03 -5.940005025528e+03 1.959744116794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.89D+02 8.97D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D+02 1.82D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.55D-01 8.86D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.10D-04 1.74D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.28D-08 2.73D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.40D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.71D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.692 -1.680 197.563 -14.847 -3.922 109.678 425.202 -9.120 373.500 -38.180 -14.788 188.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3291.100S 2017-11-15T10:13:12.000+01:00 -100.70109 -18.77570 -14.06998 -13.99101 -9.97547 -9.96374 -9.96165 -9.95572 -9.93849 -9.92866 -9.92809 -9.92585 -9.92504 -9.92238 -9.92113 -9.90525 -9.89659 -9.89423 -9.88983 -9.18024 -7.00557 -6.99253 -6.99214 -0.95084 -0.93775 -0.82164 -0.81330 -0.76928 -0.73725 -0.71970 -0.69023 -0.67188 -0.66614 -0.65528 -0.62482 -0.59104 -0.58674 -0.54945 -0.52841 -0.51647 -0.51262 -0.49185 -0.48851 -0.45141 -0.43146 -0.42274 -0.40998 -0.40319 -0.39799 -0.38943 -0.38498 -0.38225 -0.37794 -0.36976 -0.36892 -0.36553 -0.36214 -0.36019 -0.35480 -0.34455 -0.34218 -0.33784 -0.31850 -0.31675 -0.30481 -0.28558 -0.27915 -0.26368 -0.25293 -0.23533 -0.21728 -0.21432 -0.21306 -0.21249 -0.04894 -0.04258 -0.02899 -0.01893 0.00818 0.03852 0.06202 0.06757 0.07500 0.08315 0.09390 0.09644 0.10043 0.10174 0.11198 0.11650 0.11848 0.12799 0.13230 0.13477 0.14089 0.14701 0.15006 0.15286 0.15824 0.16439 0.16675 0.17354 0.18051 0.18697 0.19080 0.20037 0.20680 0.21748 0.22528 0.23422 0.24461 0.24833 0.25369 0.26875 0.27079 0.27584 0.28050 0.28634 0.29199 0.29466 0.29866 0.30659 0.31274 0.32172 0.32222 0.33174 0.33983 0.34506 0.34707 0.35166 0.36042 0.36732 0.37976 0.38631 0.39028 0.39376 0.40157 0.40944 0.41407 0.42278 0.43538 0.43724 0.44505 0.44809 0.46155 0.47260 0.48041 0.48716 0.49426 0.50650 0.51384 0.52378 0.54268 0.56422 0.58108 0.58684 0.60082 0.61067 0.61841 0.62383 0.63407 0.66414 0.68207 0.70859 0.71581 0.73057 0.73647 0.75958 0.77167 0.79223 0.81129 0.81567 0.81873 0.85247 0.86156 0.87480 0.89246 0.90402 0.93682 0.94647 0.96863 0.97412 0.99287 1.00052 1.01177 1.02397 1.04159 1.06589 1.07741 1.08686 1.09146 1.11291 1.12537 1.13083 1.14463 1.16062 1.17038 1.17983 1.19445 1.20421 1.20982 1.23691 1.24725 1.28307 1.29385 1.30938 1.33437 1.37278 1.40124 1.42262 1.45842 1.49011 1.72314 5.89128 5.92144 5.95670 8.88155 22.30152 22.39954 22.45594 22.54802 22.58048 22.58652 22.61642 22.62711 22.62867 22.64451 22.65102 22.65973 22.71330 22.73547 22.86404 31.43954 31.50959 41.51465 217.79239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.075157 -0.455124 -0.105446 -0.093777 0.326887 -0.305140 0.097953 0.168940 -0.458787 0.409521 0.444233 -0.665754 -0.887637 -0.869545 -0.832425 -0.815290 -0.224429 -0.203487 -0.324541 0.254076 0.241553 0.270149 0.266766 0.228269 0.246677 0.236915 0.221448 0.292720 0.236696 0.256241 0.232590 0.230043 0.240975 0.252482 0.363926 0.284327 0.257956 0.255198 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 Cl O N N C C C C C C C C C C C C C C C -0.075157 -0.091198 -0.105446 -0.093777 0.326887 -0.051064 0.097953 0.168940 0.052914 0.409521 0.444233 -0.665754 -0.145924 -0.118462 -0.106899 -0.091790 0.059898 0.054468 -0.069343 0.00000 5.18332844e-01 -1.75335289e-01 -1.46813755e-01 2.58691988e+02 -1.67952404e+00 1.97562785e+02 -1.48473487e+01 -3.92206385e+00 1.09677561e+02 -13.1210 -4.5917 -0.0007 0.0012 0.0014 4.7297 27.3688 28.3420 41.2796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2898 28.2640 41.2604 64.7279 70.6168 79.0154 98.2479 113.6989 143.7891 159.2125 186.8207 199.1267 217.1790 230.9153 264.2662 278.0108 279.6497 311.3479 328.9017 346.9542 350.7672 378.8934 393.2519 409.0259 431.6196 439.7908 480.3083 501.0162 578.1787 589.1936 617.8297 627.6149 650.8660 655.2664 706.5273 737.5577 758.1643 776.0402 786.6441 831.4715 842.7702 853.1779 879.5076 929.4977 998.6682 1005.5260 1007.7150 1009.2234 1021.4933 1028.3712 1028.7076 1042.3181 1049.7042 1054.5624 1056.0950 1071.5818 1094.9405 1107.5742 1175.0358 1199.8110 1216.1812 1233.5588 1261.5160 1290.7244 1311.0539 1330.0969 1339.9076 1346.5095 1363.7190 1380.7753 1391.8005 1393.6527 1397.5689 1402.4785 1409.7283 1431.0463 1434.0589 1451.2848 1457.6712 1466.1518 1470.6106 1476.1239 1477.2662 1482.4636 1492.7322 1505.6545 1512.6663 1555.8690 1592.9136 2967.6370 2976.0542 2980.3464 2984.2859 3026.0876 3027.9427 3045.8804 3047.4048 3057.4275 3057.8768 3101.9715 3119.7332 3120.0968 3123.4945 3125.1640 3224.2268 3226.8487 3252.2173 3523.4175 4.5719 4.9402 3.9025 2.4433 1.8194 2.7416 2.0443 2.8689 1.9013 1.6079 2.0232 1.2322 3.5750 1.7404 5.4474 5.6094 6.1650 3.2838 1.1632 2.5039 3.0487 2.4804 2.6178 5.3586 5.5345 4.8877 2.7726 4.6537 3.3384 3.3690 4.6960 3.2735 4.2556 3.6735 3.9673 1.2725 2.7836 1.5933 3.7640 3.7192 1.4183 2.7053 6.2165 2.5933 2.4807 2.7592 2.3007 1.4921 1.4224 1.9152 1.8732 2.8490 1.6545 1.6614 1.6984 1.9492 2.0474 1.8236 1.5869 2.4728 1.7096 1.5778 1.9585 1.7095 2.8851 5.0888 5.0441 1.6752 1.6952 2.6300 1.2468 1.3095 1.5285 1.2485 1.4079 2.9558 2.0342 1.1700 1.7617 1.1535 1.1555 1.0552 2.1631 1.0577 1.1043 1.0464 1.0615 5.0465 7.0690 1.0446 1.0429 1.0423 1.0406 1.0796 1.0661 1.0970 1.0919 1.0976 1.0942 1.1017 1.0944 1.0952 1.0927 1.0958 1.0913 1.0971 1.1095 1.0662 0.0020 0.0023 0.0039 0.0060 0.0053 0.0101 0.0116 0.0219 0.0232 0.0240 0.0416 0.0288 0.0993 0.0547 0.2241 0.2554 0.2841 0.1875 0.0741 0.1776 0.2210 0.2098 0.2385 0.5282 0.6075 0.5570 0.3769 0.6883 0.6575 0.6891 1.0561 0.7597 1.0622 0.9293 1.1668 0.4078 0.9427 0.5653 1.3723 1.5149 0.5935 1.1602 2.8332 1.3201 1.4577 1.6437 1.3766 0.8954 0.8744 1.1933 1.1679 1.8236 1.0741 1.0886 1.1161 1.3187 1.4462 1.3181 1.2909 2.0973 1.4898 1.4146 1.8364 1.6780 2.9218 5.3044 5.3356 1.7896 1.8575 2.9543 1.4230 1.4986 1.7590 1.4469 1.6485 3.5665 2.4647 1.4519 2.2055 1.4610 1.4723 1.3547 2.7813 1.3696 1.4498 1.3976 1.4311 7.1976 10.5679 5.4204 5.4421 5.4548 5.4604 5.8250 5.7589 5.9964 5.9746 6.0453 6.0283 6.2457 6.2757 6.2819 6.2812 6.3055 6.6839 6.7306 6.9139 7.7985 1.8870 1.3025 0.1679 5.8301 0.3467 0.6275 1.5808 2.1089 0.3016 0.7734 8.2083 0.1562 1.0338 4.6651 1.0510 1.4378 3.1390 16.2391 173.7773 3.9083 0.3786 4.6398 0.7487 2.4773 9.9322 0.3473 10.1713 0.3985 2.3350 0.1276 5.0299 7.6553 14.3492 24.2316 1.1966 6.9595 9.8258 61.2326 8.5657 11.0047 3.9808 5.5390 10.7300 88.3757 43.7829 11.7154 22.4743 3.2747 0.5682 28.5461 19.1681 1.5402 0.7402 28.5763 5.9439 14.4761 1.1200 21.0987 4.9001 33.4042 34.4018 18.9938 33.3813 11.2760 5.3575 0.3534 3.3564 3.3310 9.2960 3.2925 0.6821 2.1417 11.3315 48.9341 5.1163 19.2351 38.0445 2.1592 15.8072 7.3759 14.4906 28.3142 14.9421 13.9650 47.0052 0.4093 12.1974 27.7639 0.6670 35.8275 30.6439 23.9657 23.9573 13.2100 27.7359 16.6230 29.6007 11.6736 16.6708 8.3480 8.8520 18.9843 4.7597 1.0677 4.2605 1.3316 1.5759 5.4541 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