Gaussian 09 GINC-KIMIK2022 CBGUSER 000188529 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3857.inp" -scrdir="/scratch/" chk=000188529.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 000188529 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 16 20 42 20 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 13 32 14 33 15 34 15 35 16 17 18 36 37 19 38 39 20 40 41 1.2133 1.3805 0.9936 1.2065 1.5436 1.5435 1.5136 1.1208 1.5345 1.1059 1.1063 1.5345 1.1063 1.1058 1.5353 1.107 1.1062 1.5353 1.1061 1.107 1.1069 1.1058 1.4054 1.4037 1.3946 1.0892 1.3949 1.0892 1.4024 1.0895 1.4049 1.0947 1.4933 1.5181 1.531 1.11 1.1089 1.5321 1.1118 1.1121 1.4991 1.1128 1.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 15 16 16 16 18 18 36 17 17 17 19 19 38 18 18 18 20 20 40 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 12 12 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 15 17 17 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 3 19 19 112.8788 110.7363 110.7226 107.6659 110.7747 107.6629 109.1642 110.7049 109.8084 110.2023 110.1742 109.7635 106.0862 110.6993 110.2018 109.8139 109.7504 110.17 106.1051 111.3465 109.8941 109.7706 109.7793 109.9285 105.981 111.3425 109.7755 109.8941 109.9284 109.7753 105.9846 111.3229 109.7252 109.9233 109.7278 109.9236 106.0822 121.1617 119.7199 119.1183 120.5537 119.7207 119.7255 120.3155 120.1483 119.5358 120.2949 119.1541 120.5494 120.4977 120.3995 119.1023 119.2161 123.0167 117.7631 121.2068 121.6707 117.1211 111.3979 108.7668 109.9263 110.3453 110.2179 106.0365 111.2391 110.0227 109.743 110.2682 110.4808 104.9033 110.8559 110.7784 110.8802 108.349 110.2555 105.5658 119.5486 109.3949 131.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 42 42 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 6 6 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 14 14 1 1 1 15 15 15 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 18 18 40 40 41 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 3 19 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 1 17 1 17 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 2 3 2 3 2 3 0.406 179.3638 -56.627 -178.4983 64.9917 -179.9066 58.2221 -58.2879 60.8289 -61.0424 -177.5524 56.6345 -64.9636 178.5005 179.884 58.2859 -58.25 -60.8232 177.5787 61.0428 61.876 -117.9818 -61.3814 118.7608 -179.7665 0.3756 55.9593 -65.8983 177.9209 177.6157 55.7581 -60.4227 -65.9172 172.2252 56.0444 -55.9764 -177.9387 65.8733 65.887 -56.0752 -172.2632 -177.6331 60.4047 -55.7833 -55.3064 66.3553 -177.3509 66.6177 -171.7206 -55.4268 -177.1765 -55.5149 60.779 55.3149 -66.3452 177.3592 177.1885 55.5284 -60.7672 -66.6038 171.7361 55.4405 179.8106 -0.2621 -0.3307 179.5966 179.9123 0.1416 0.0515 -179.7192 0.0764 179.619 -179.8508 -0.3083 0.4827 -179.2676 -179.7451 0.5046 0.4531 179.7058 -179.0831 0.1697 -0.7329 179.9752 179.0206 -0.2713 -161.5449 18.8714 17.7181 -161.8656 -11.0154 110.8232 -133.486 168.5662 -69.5952 46.0956 171.7087 -65.7979 49.1389 50.7895 173.2829 -71.7802 -65.9887 56.5047 171.4415 172.5254 52.2027 -64.6647 50.1737 -70.149 172.9836 -65.3313 174.346 57.4786 139.3499 -41.8523 -98.8928 79.905 16.1789 -165.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 13530 NPrTT= 68382 LenC2= 10667 LenP2D= 33759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00164 0.00235 0.00369 0.00456 0.00472 0.00482 0.00576 0.00662 0.01409 0.01685 0.01808 0.01876 0.02013 0.02052 0.02057 0.02076 0.02101 0.02114 0.02116 0.02139 0.03228 0.03613 0.03646 0.03726 0.03857 0.04014 0.04071 0.04136 0.04635 0.04746 0.04795 0.04808 0.04860 0.05164 0.05306 0.05412 0.05466 0.05633 0.06003 0.06506 0.08036 0.08065 0.08111 0.08112 0.08124 0.08128 0.08308 0.08560 0.09323 0.09749 0.12032 0.12077 0.12140 0.13177 0.13343 0.13777 0.15850 0.15997 0.16003 0.16022 0.16091 0.16161 0.17006 0.20388 0.21182 0.21962 0.22052 0.22303 0.23023 0.24226 0.24325 0.24952 0.25038 0.25520 0.25968 0.26440 0.27097 0.27183 0.27756 0.28655 0.28751 0.29073 0.29271 0.29580 0.30715 0.31557 0.31660 0.32166 0.32285 0.32300 0.32447 0.32532 0.32705 0.32783 0.32917 0.32930 0.32961 0.32999 0.33011 0.33015 0.33040 0.33043 0.33079 0.33209 0.33499 0.34297 0.34907 0.34920 0.35291 0.41415 0.41684 0.44926 0.45455 0.45597 0.47235 0.48973 0.51704 0.83799 1.01068 RFO step: Lambda=-1.98182713D-09. 1 2 3 0.00217573 0.00000816 0.00000000 0.00000719 0.00000001 0.00000001 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 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.39386 2.66033 1.88201 2.36018 2.94472 2.94451 2.88141 2.09962 2.92254 2.09202 2.09656 2.92269 2.09653 2.09204 2.92344 2.09749 2.09250 2.92371 2.09245 2.09737 2.09783 2.09222 2.68654 2.68504 2.66059 2.07173 2.65899 2.07289 2.68736 2.06984 2.68505 2.06979 2.83776 2.90049 2.90887 2.09810 2.09841 2.90979 2.08632 2.08628 2.86603 2.09379 2.09477 1.90165 1.92232 1.95489 1.87140 1.95572 1.87173 1.88342 1.94789 1.91215 1.90530 1.92794 1.90644 1.86200 1.94822 1.90501 1.91225 1.90619 1.92800 1.86202 1.94560 1.90679 1.91647 1.90495 1.92561 1.86242 1.94525 1.91634 1.90721 1.92575 1.90477 1.86254 1.93821 1.90642 1.92376 1.90620 1.92369 1.86394 2.11421 2.11132 2.05766 2.11430 2.08827 2.08062 2.11617 2.07838 2.08864 2.10596 2.07776 2.09947 2.10563 2.11848 2.05908 2.06666 2.14534 2.07118 2.10701 2.10583 2.07035 1.97618 1.89267 1.89161 1.92698 1.92754 1.84361 1.93799 1.91811 1.91877 1.92426 1.92365 1.83864 1.97511 1.94492 1.94219 1.87811 1.87496 1.84183 2.12457 1.93256 2.22605 0.00175 -3.13743 -0.96427 -3.10520 1.14486 3.12987 0.98895 -1.04418 1.06685 -1.07408 -3.10721 0.96440 -1.14444 3.10570 -3.13022 1.04412 -0.98892 -1.06651 3.10783 1.07479 1.07887 -2.06163 -1.09169 2.05099 3.13473 -0.00577 0.97360 -1.13320 3.11302 3.10546 0.99866 -1.03830 -1.13487 3.04152 1.00456 -0.97347 -3.11276 1.13316 1.13468 -1.00461 -3.04187 -3.10574 1.03816 -0.99911 -0.96439 1.13902 -3.10140 1.14349 -3.03629 -0.99353 -3.09856 -0.99516 1.04761 0.96412 -1.13941 3.10118 3.09800 0.99447 -1.04813 -1.14394 3.03572 0.99312 -3.13949 0.00111 0.00105 -3.14154 3.13973 -0.00131 -0.00080 3.14134 -0.00035 3.14097 -3.14095 0.00037 -0.00014 -3.14096 3.14089 0.00008 -0.00061 3.14026 3.14126 -0.00105 0.00085 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-0.00005 0.00001 -0.00004 -0.00017 -0.00006 -0.00012 0.00000 0.00083 0.00082 0.00082 0.00072 0.00071 0.00071 0.00138 0.00139 0.00133 0.00134 0.00135 0.00130 0.00134 0.00135 0.00129 0.00229 0.00181 0.00185 0.00236 0.00188 0.00191 0.00239 0.00191 0.00195 0.00520 0.00560 0.00568 0.00608 0.00558 0.00597 2.39386 2.66032 1.88200 2.36018 2.94476 2.94448 2.88141 2.09962 2.92253 2.09202 2.09656 2.92269 2.09652 2.09204 2.92344 2.09749 2.09250 2.92370 2.09245 2.09737 2.09783 2.09222 2.68654 2.68504 2.66059 2.07173 2.65899 2.07288 2.68735 2.06984 2.68505 2.06978 2.83775 2.90050 2.90886 2.09809 2.09841 2.90974 2.08633 2.08628 2.86603 2.09373 2.09486 1.90164 1.92233 1.95475 1.87141 1.95583 1.87174 1.88343 1.94792 1.91214 1.90525 1.92794 1.90647 1.86200 1.94822 1.90506 1.91225 1.90616 1.92799 1.86200 1.94559 1.90681 1.91647 1.90495 1.92561 1.86242 1.94526 1.91635 1.90722 1.92575 1.90477 1.86253 1.93820 1.90642 1.92375 1.90621 1.92369 1.86393 2.11421 2.11132 2.05766 2.11429 2.08827 2.08062 2.11617 2.07838 2.08864 2.10596 2.07776 2.09947 2.10562 2.11849 2.05907 2.06666 2.14533 2.07119 2.10702 2.10583 2.07034 1.97617 1.89273 1.89157 1.92695 1.92758 1.84361 1.93801 1.91802 1.91884 1.92430 1.92363 1.83860 1.97512 1.94517 1.94204 1.87833 1.87470 1.84175 2.12458 1.93252 2.22608 0.00203 -3.13678 -0.96421 -3.10515 1.14494 3.12988 0.98894 -1.04415 1.06692 -1.07402 -3.10711 0.96436 -1.14448 3.10565 -3.13035 1.04400 -0.98906 -1.06657 3.10778 1.07472 1.07971 -2.06060 -1.09085 2.05203 3.13551 -0.00480 0.97354 -1.13325 3.11297 3.10541 0.99862 -1.03834 -1.13490 3.04149 1.00453 -0.97349 -3.11279 1.13314 1.13470 -1.00459 -3.04185 -3.10576 1.03813 -0.99913 -0.96438 1.13903 -3.10139 1.14350 -3.03627 -0.99351 -3.09855 -0.99514 1.04762 0.96416 -1.13938 3.10121 3.09805 0.99451 -1.04809 -1.14390 3.03574 0.99314 -3.13932 0.00128 0.00102 -3.14156 3.13956 -0.00147 -0.00079 3.14137 -0.00033 3.14097 -3.14093 0.00037 -0.00015 -3.14097 3.14087 0.00005 -0.00062 3.14030 3.14127 -0.00099 0.00086 -3.14010 -3.14148 0.00075 3.13875 -0.00287 -0.00351 3.13805 0.00963 2.15455 -2.13526 -3.13193 -0.98701 1.00636 -3.13383 -1.00011 1.01591 1.02349 -3.12597 -1.10995 -1.00900 1.12472 3.14074 -3.12521 1.03813 -1.01240 1.02791 -1.09194 3.14071 -0.99455 -3.11440 1.11826 -3.10325 0.04133 -0.94620 2.19838 1.02948 -2.10912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.024792 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.693360e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 16 20 42 20 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 13 32 14 33 15 34 15 35 16 17 18 36 37 19 38 39 20 40 41 1.2668 1.4078 0.9959 1.249 1.5583 1.5582 1.5248 1.1111 1.5465 1.107 1.1095 1.5466 1.1094 1.1071 1.547 1.1099 1.1073 1.5472 1.1073 1.1099 1.1101 1.1072 1.4217 1.4209 1.4079 1.0963 1.4071 1.0969 1.4221 1.0953 1.4209 1.0953 1.5017 1.5349 1.5393 1.1103 1.1104 1.5398 1.104 1.104 1.5166 1.108 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 15 16 16 16 18 18 36 17 17 17 19 19 38 18 18 18 20 20 40 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 12 12 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 15 17 17 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 3 19 19 108.9565 110.1408 112.0067 107.2234 112.0546 107.2424 107.9121 111.6058 109.558 109.1656 110.4627 109.231 106.6849 111.625 109.149 109.564 109.2168 110.4662 106.6857 111.4744 109.2513 109.8058 109.1456 110.3293 106.7091 111.4546 109.7984 109.2752 110.3376 109.1356 106.7155 111.051 109.2296 110.2233 109.217 110.2193 106.7957 121.1354 120.9695 117.895 121.1403 119.6492 119.2105 121.2477 119.0822 119.67 120.6624 119.0466 120.291 120.6436 121.38 117.9764 118.4111 122.919 118.6699 120.7226 120.6553 118.6221 113.227 108.4421 108.3815 110.4079 110.4398 105.6311 111.0386 109.8997 109.9374 110.2519 110.2172 105.3463 113.1654 111.4355 111.2795 107.6079 107.427 105.5288 121.7289 110.7276 127.5434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 42 42 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 6 6 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 14 14 1 1 1 15 15 15 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 18 18 40 40 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 3 19 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 1 17 1 17 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 2 3 2 3 2 0.1 -179.7616 -55.2488 -177.9146 65.5954 179.3284 56.6626 -59.8273 61.1258 -61.54 -178.03 55.2561 -65.5717 177.9435 -179.3484 59.8238 -56.661 -61.1066 178.0656 61.5808 61.8146 -118.1228 -62.5494 117.5132 179.6071 -0.3303 55.7829 -64.9276 178.3631 177.9296 57.2191 -59.4902 -65.0232 174.2663 57.557 -55.7758 -178.348 64.9254 65.0124 -57.5597 -174.2864 -177.9459 59.4819 -57.2448 -55.2552 65.2608 -177.6973 65.5171 -173.9668 -56.9249 -177.5345 -57.0184 60.0235 55.2403 -65.2832 177.6847 177.5023 56.9788 -60.0533 -65.5427 173.9338 56.9017 -179.8792 0.0639 0.06 -179.9969 179.8934 -0.075 -0.046 179.9857 -0.02 179.9643 -179.9634 0.021 -0.0082 -179.9637 179.9599 0.0044 -0.0349 179.9238 179.9809 -0.0604 0.0489 -179.9116 -179.9942 0.0453 179.847 -0.1612 -0.1944 179.7974 0.5043 123.3999 -122.3883 -179.4875 -56.5919 57.6199 -179.6343 -57.3815 58.1311 58.5647 -179.1825 -63.6699 -57.8882 64.3646 179.8771 -179.1924 59.3766 -58.112 58.7596 -62.6714 179.84 -57.1204 -178.5515 63.9599 -178.1011 2.0474 -54.5391 125.6094 58.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 252.18009999999987 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.154962 0.000000 5.354668 2.237010 0.000000 6.498992 11.475780 10.960193 0.000000 7.233803 12.013131 11.753061 1.543560 0.000000 7.348853 11.873257 11.305262 1.543525 2.540117 0.000000 8.716372 13.510953 13.231843 2.532212 1.534494 2.965656 0.000000 8.811896 13.387041 12.836523 2.532133 2.965628 1.534538 2.535433 0.000000 9.370133 13.861549 13.527872 2.963572 2.535131 2.535111 1.535286 1.535290 0.000000 5.018180 10.011850 9.483529 1.513624 2.515364 2.516125 3.873224 3.873697 4.365558 0.000000 4.774910 9.046513 8.732603 2.543168 3.108257 3.105031 4.534699 4.532545 4.880600 1.405396 0.000000 4.194009 9.759596 9.020833 2.523493 3.579897 3.586473 4.861136 4.865902 5.486417 1.403683 2.421855 0.000000 3.620006 7.679851 7.382794 3.824482 4.401563 4.397441 5.878410 5.875381 6.274961 2.431590 1.394576 2.797499 0.000000 2.805857 8.507327 7.721683 3.809602 4.743346 4.749730 6.131487 6.136373 6.755940 2.427513 2.791773 1.394925 2.421567 0.000000 2.362096 7.352341 6.781898 4.330027 5.091109 5.089074 6.575518 6.573951 7.103138 2.816463 2.425875 2.430786 1.402433 1.404904 0.000000 1.213279 6.035351 5.414884 5.821881 6.542598 6.542291 8.043578 8.043339 8.584751 4.308672 3.815418 3.775522 2.545396 2.481582 1.493306 0.000000 2.389712 4.814099 4.443742 6.695363 7.347929 7.194996 8.844781 8.718428 9.237572 5.213427 4.368334 4.982313 2.983489 3.824674 2.569328 1.518087 0.000000 2.751856 3.583137 2.997387 8.136784 8.830341 8.639454 10.332712 10.170406 10.741288 6.638494 5.878767 6.236624 4.497959 4.955274 3.887938 2.518849 1.531030 0.000000 4.251988 2.351030 2.465399 9.162064 9.769600 9.533670 11.256204 11.052502 11.571509 7.704994 6.752962 7.496536 5.391048 6.296657 5.094201 3.873083 2.528001 1.532077 0.000000 5.120453 1.380487 1.206514 10.516100 11.183402 10.887048 12.674960 12.414808 12.994541 9.041110 8.166830 8.708036 6.797888 7.438871 6.352618 5.014571 3.850898 2.495947 1.499058 0.000000 6.766828 12.113877 11.456027 1.120772 2.165336 2.165268 2.755529 2.755325 3.310535 2.158930 3.452397 2.582433 4.590510 3.976144 4.809022 6.259808 7.300594 8.666704 9.805745 11.097433 0.000000 6.934239 11.923252 11.704345 2.182332 1.105913 3.499246 2.179044 3.968546 3.494704 2.749007 3.405543 3.497899 4.499150 4.565156 4.998915 6.375579 7.302293 8.732199 9.740276 11.126281 2.499531 0.000000 7.228602 11.530415 11.437802 2.187650 1.106275 2.829461 2.174061 3.390657 2.828760 2.755777 2.808054 4.011472 4.072145 4.975800 5.013713 6.409721 7.013277 8.528158 9.325531 10.781965 3.093093 1.767732 0.000000 7.349927 11.377479 10.953513 2.187608 2.829207 1.106268 3.390210 2.173927 2.828279 2.756716 2.804542 4.017900 4.067767 4.982518 5.011882 6.409754 6.844954 8.320506 9.065618 10.458687 3.093036 3.835162 2.669679 0.000000 7.137979 11.681494 10.924959 2.182308 3.499220 1.105828 3.968561 2.178965 3.494590 2.750244 3.400513 3.509484 4.492279 4.576574 4.995434 6.375104 7.037387 8.399742 9.332415 10.612356 2.499496 4.339045 3.835298 1.767878 0.000000 8.942265 14.075609 13.674576 2.824413 2.176293 3.400581 1.107021 2.835477 2.175517 4.208494 5.130248 4.933072 6.429292 6.270876 6.929194 8.391790 9.336130 10.779995 11.808868 13.185562 2.585128 2.490201 3.088289 4.087975 4.226596 0.000000 9.335761 13.967194 13.841245 3.492333 2.174064 3.965452 1.106157 3.493083 2.176783 4.681841 5.173633 5.686885 6.467271 6.881969 7.232405 8.658679 9.410576 10.905304 11.770589 13.213580 3.770688 2.517695 2.483485 4.210048 5.012537 1.767301 0.000000 9.487785 13.762107 13.190360 3.492297 3.965509 2.174150 3.493067 1.106137 2.176771 4.682609 5.170556 5.693914 6.462721 6.889494 7.230102 8.658436 9.207179 10.641713 11.436357 12.785008 3.770434 5.012601 4.210691 2.483581 2.517575 3.841885 4.329838 0.000000 9.040763 13.949389 13.268989 2.824113 3.400260 2.176333 2.835301 1.107022 2.175471 4.208747 5.128054 4.937832 6.426180 6.275731 6.927426 8.391359 9.209118 10.614951 11.602961 12.920377 2.584644 4.226201 4.088103 3.088230 2.490294 2.687483 3.841804 1.767328 0.000000 9.475675 13.548837 13.354324 3.402503 2.832313 2.832227 2.174707 2.174745 1.106866 4.591503 4.783615 5.864862 6.144911 7.018530 7.149171 8.589648 9.075505 10.598182 11.299403 12.751910 4.027653 3.838571 2.677364 2.676755 3.838345 3.087579 2.483018 2.483138 3.087585 0.000000 10.425825 14.965224 14.618846 3.960631 3.492345 3.492351 2.176484 2.176493 1.105846 5.413469 5.983621 6.461765 7.378180 7.770207 8.180478 9.666826 10.339614 11.840319 12.674206 14.095235 4.115434 4.331830 3.835638 3.835189 4.331754 2.483151 2.519308 2.519229 2.483186 1.768105 0.000000 5.730175 9.472526 9.325624 2.750880 2.979244 2.975914 4.260064 4.257844 4.421807 2.163135 1.089156 3.409814 2.153461 3.880914 3.410601 4.695739 5.003551 6.532708 7.220498 8.679815 3.826665 3.493335 2.349656 2.345352 3.488435 5.047582 4.790621 4.787418 5.045448 4.103036 5.519734 0.000000 4.847594 10.653446 9.795782 2.726720 3.815189 3.826910 4.867860 4.876915 5.552451 2.166232 3.413021 1.089237 3.886703 2.151810 3.413690 4.633136 5.933619 7.093680 8.421465 9.565292 2.310637 3.660074 4.494223 4.504900 3.681039 4.693710 5.742363 5.755501 4.703437 6.118281 6.416704 4.315469 0.000000 3.962985 7.020979 6.965797 4.689640 5.101670 5.099460 6.547165 6.545530 6.858404 3.411951 2.147610 3.886880 1.089501 3.415322 2.169583 2.787615 2.651308 4.164641 4.783624 6.254350 5.553317 5.240546 4.567792 4.565486 5.236868 7.212267 7.038347 7.035923 7.210535 6.565790 7.962201 2.465402 4.976101 0.000000 2.492530 8.529346 7.566333 4.687976 5.640369 5.654152 6.970146 6.981214 7.651402 3.421954 3.886400 2.165566 3.410078 1.094718 2.160605 2.658120 4.131013 4.979572 6.438503 7.416890 4.654376 5.359239 5.969526 5.983544 5.384101 6.982060 7.728223 7.745342 6.993562 7.995636 8.624214 4.975512 2.485855 4.317053 0.000000 3.041972 4.841731 4.973832 6.750306 7.180177 7.298142 8.684860 8.782526 9.127685 5.317829 4.297796 5.290927 2.941362 4.260378 2.903435 2.149632 1.109998 2.181253 2.711809 4.152397 7.457546 7.099457 6.715959 6.848627 7.302060 9.261967 9.134958 9.293219 9.358913 8.872034 10.232790 4.774987 6.302111 2.327462 4.709910 0.000000 3.170345 5.177648 4.676628 6.474461 7.237774 6.741556 8.674627 8.265962 8.885707 5.061808 4.143864 4.990806 2.870613 3.996708 2.751623 2.163742 1.108926 2.178820 2.830202 4.153013 7.136881 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6.763644 5.949404 6.367612 4.542247 5.080435 3.956587 2.566874 1.539310 0.000000 4.334650 2.406943 2.483666 9.261836 9.762803 9.775329 11.280202 11.291144 11.699981 7.799067 6.789687 7.604961 5.408762 6.406097 5.148738 3.922355 2.538159 1.539797 0.000000 5.238231 1.407785 1.248954 10.695216 11.215549 11.234532 12.742887 12.759685 13.192461 9.210271 8.260704 8.903771 6.866169 7.630896 6.469404 5.116824 3.904528 2.551181 1.516637 0.000000 6.840323 12.301188 11.677916 1.111070 2.165182 2.165339 2.784879 2.785327 3.348750 2.145110 3.455371 2.602641 4.609553 4.008222 4.850073 6.313762 7.392903 8.803756 9.909598 11.292878 0.000000 7.161405 11.950438 11.536343 2.192893 1.107050 3.515183 2.194186 3.991046 3.518838 2.777940 3.439156 3.559913 4.549855 4.642066 5.076437 6.464176 7.284194 8.711188 9.645502 11.050571 2.501452 0.000000 7.448699 11.523752 11.423032 2.189583 1.109453 2.831653 2.180134 3.395644 2.835196 2.797657 2.865584 4.078664 4.147752 5.064706 5.112900 6.516959 7.051273 8.563668 9.291850 10.772921 3.084911 1.778120 0.000000 7.449994 11.533844 11.456296 2.189257 2.831170 1.109436 3.394758 2.180004 2.834677 2.798167 2.873754 4.074980 4.155501 5.063285 5.116414 6.521686 7.061287 8.576942 9.305639 10.793584 3.084857 3.838106 2.655938 0.000000 7.163250 11.965813 11.589780 2.192881 3.515272 1.107060 3.990776 2.194303 3.518847 2.778845 3.450124 3.553012 4.561093 4.639350 5.081917 6.471593 7.299609 8.732080 9.666734 11.083035 2.502019 4.356589 3.838493 1.778123 0.000000 9.111906 14.173100 13.743752 2.844649 2.180764 3.398262 1.109946 2.830984 2.179808 4.241280 5.181348 4.991794 6.494373 6.343391 7.013468 8.486567 9.402526 10.863740 11.835666 13.265546 2.605642 2.506940 3.093348 4.077686 4.227175 0.000000 9.562459 13.958578 13.781750 3.525543 2.185958 3.989471 1.107301 3.513701 2.193087 4.734794 5.244522 5.762823 6.551044 6.973781 7.335110 8.769574 9.444459 10.932417 11.721575 13.182381 3.795912 2.528699 2.498580 4.221135 5.038444 1.778996 0.000000 9.563833 13.971726 13.826515 3.525618 3.989739 2.185912 3.513709 1.107279 2.193302 4.735369 5.251755 5.758589 6.558871 6.971985 7.338911 8.775040 9.456351 10.949065 11.739043 13.209600 3.796368 5.038589 4.221787 2.498313 2.528648 3.841568 4.359478 0.000000 9.113527 14.181709 13.771890 2.845312 3.398960 2.181093 2.831054 1.109882 2.179754 4.242354 5.186472 4.989516 6.499879 6.342909 7.016619 8.490749 9.410536 10.874695 11.846937 13.282777 2.606628 4.227632 4.078655 3.093434 2.507571 2.659101 3.841434 1.779001 0.000000 9.628953 13.568327 13.613562 3.421866 2.837576 2.837384 2.181031 2.180993 1.110126 4.635235 4.848742 5.928239 6.223825 7.099139 7.246171 8.692654 9.196053 10.735274 11.389440 12.899595 4.042160 3.846359 2.664926 2.664272 3.846120 3.093118 2.503922 2.503723 3.092938 0.000000 10.590062 15.058509 14.926344 4.010421 3.516825 3.516742 2.191623 2.191697 1.107157 5.479506 6.069253 6.549785 7.477153 7.872834 8.298664 9.792206 10.490531 12.017879 12.806465 14.299487 4.167298 4.360854 3.844267 3.843835 4.360957 2.500233 2.536943 2.537319 2.499965 1.780025 0.000000 5.832551 9.449476 9.443352 2.774858 3.029577 3.041219 4.331976 4.340296 4.510845 2.182898 1.096314 3.433360 2.165801 3.912664 3.445617 4.732065 5.041449 6.579229 7.224736 8.730990 3.835252 3.521260 2.400084 2.415192 3.537983 5.103646 4.865675 4.877837 5.111300 4.174089 5.609916 0.000000 4.890456 10.958760 9.992061 2.760780 3.873268 3.865137 4.936172 4.930040 5.622652 2.176518 3.430260 1.096924 3.911877 2.170515 3.447427 4.684206 6.035957 7.250786 8.558043 9.800909 2.332016 3.721720 4.552573 4.545373 3.707457 4.744445 5.809425 5.800326 4.738310 6.170103 6.493088 4.342514 0.000000 4.065218 7.008363 6.987022 4.729120 5.169282 5.178704 6.630472 6.637956 6.956509 3.447165 2.163196 3.910133 1.095312 3.441789 2.189373 2.808347 2.647646 4.162899 4.751778 6.256434 5.573777 5.290784 4.643263 4.654188 5.306090 7.279446 7.124484 7.135870 7.286912 6.646606 8.061496 2.474744 5.007055 0.000000 2.473038 8.896404 7.663505 4.749831 5.732914 5.729775 7.072866 7.070516 7.756797 3.462660 3.911507 2.187348 3.426195 1.095283 2.163010 2.678131 4.204502 5.111869 6.561680 7.633285 4.702344 5.452928 6.066616 6.063604 5.447271 7.068095 7.831048 7.827115 7.066154 8.080746 8.734231 5.007689 2.520449 4.337650 0.000000 3.157769 5.079597 4.860653 6.684454 7.052363 7.374676 8.582105 8.848567 9.125262 5.254387 4.245012 5.201706 2.906790 4.186078 2.847177 2.160255 1.110266 2.189533 2.781181 4.197074 7.359335 6.882443 6.607586 6.963832 7.435834 9.132904 8.990641 9.421269 9.394634 8.868192 10.227492 4.733259 6.211891 2.360960 4.629542 0.000000 3.151797 5.065688 4.885679 6.697919 7.378926 7.075192 8.855283 8.604390 9.139677 5.266227 4.257665 5.210613 2.917983 4.191961 2.853610 2.159585 1.110430 2.190065 2.776342 4.202243 7.373573 7.433730 6.965859 6.630290 6.911546 9.401808 9.423477 9.016979 9.156135 8.881538 10.242459 4.747086 6.220278 2.372653 4.632436 1.769215 0.000000 2.721507 4.092206 2.876931 8.566608 9.342930 9.112747 10.853782 10.656754 11.282690 7.053195 6.357644 6.528624 4.979496 5.197885 4.230001 2.800180 2.178362 1.104033 2.183290 2.803972 9.021358 9.216537 9.100043 8.854206 8.814514 11.239821 11.454772 11.133629 11.041980 11.160865 12.378129 7.056747 7.337179 4.725272 5.084916 3.101785 2.555183 0.000000 2.738379 4.102129 2.832883 8.559013 9.091170 9.347357 10.635704 10.855271 11.272377 7.047567 6.350516 6.526788 4.974205 5.199342 4.229948 2.806539 2.178831 1.104014 2.182834 2.790905 9.013824 8.783947 8.831604 9.105472 9.230753 11.020513 11.105544 11.462421 11.241920 11.150550 12.367186 7.047338 7.336255 4.718403 5.090398 2.550561 3.102575 1.755816 0.000000 4.797097 2.599667 3.184481 9.231825 9.793715 9.571176 11.272608 11.080251 11.547629 7.813849 6.726733 7.740006 5.397572 6.621761 5.313615 4.238151 2.802645 2.201270 1.107987 2.131778 9.937348 9.801325 9.270424 9.025685 9.418616 11.878576 11.748160 11.430585 11.688762 11.180499 12.647943 7.065390 8.727575 4.645863 6.876438 3.137111 2.581086 2.563202 3.112011 0.000000 4.802275 2.629005 3.161390 9.207555 9.534349 9.778026 11.043191 11.254009 11.518307 7.792306 6.701732 7.724857 5.375118 6.611243 5.300114 4.232628 2.790463 2.199697 1.108505 2.129784 9.914587 9.376279 8.986283 9.254563 9.794444 11.652705 11.387248 11.734173 11.861480 11.150097 12.617959 7.036113 8.714276 4.619234 6.871884 2.572812 3.111816 3.111543 2.569021 1.764670 0.000000 7.201641 0.995915 2.391167 12.532824 12.994429 13.008525 14.507785 14.520494 14.914699 11.072491 10.043849 10.837817 8.674516 9.586112 8.390244 7.072774 5.793023 4.513594 3.273460 1.970941 13.180087 12.849030 12.474121 12.489508 12.872935 15.086189 14.898485 14.919091 15.099322 14.543633 16.018297 10.412569 11.754203 7.959811 9.603971 5.970030 5.963639 4.698709 4.700489 3.520250 3.538580 0.000000 1.0815735 0.0863131 0.0827970 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= 228 228 228 228 228 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 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= 13530 NPrTT= 68382 LenC2= 10589 LenP2D= 33468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.069196360546 -885.086399987701 -0.017203627155 -885.408162698408 -0.321762710707 -885.271612404934 0.136550293474 -885.518321711970 -0.246709307035 -885.535725555669 -0.017403843699 -885.536493732199 -0.000768176530 -885.536684346556 -0.000190614357 -885.536693576793 -0.000009230237 -885.536919604300 -0.000226027507 -885.536918693854 0.000000910446 -885.536920123000 -0.000001429146 -885.536920202404 -0.000000079404 -885.536920239201 -0.000000036797 -885.536920246305 -0.000000007104 -885.536920246480 -0.000000000176 -885.536920246476 0.000000000005 -885.536920246471 0.000000000005 -885.536920246 18 8.819321734986e+02 -4.912372251965e+03 1.720729934394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37796483e+00 1.35665516e+00 1.97412068e-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 39 40 41 42 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029537912 -0.067906563 0.019831210 -0.012074740 0.021548349 0.020205270 -0.010918570 -0.053503299 -0.045468011 -0.003104668 -0.002798396 0.000157824 0.002386124 -0.002112194 0.005014829 0.001711914 -0.001733221 -0.005321407 0.004022720 0.002862474 0.006663084 0.003063221 0.003403309 -0.006995220 0.007173958 0.001738836 -0.000416605 0.013333235 -0.004879457 -0.001198677 0.002085325 0.005847184 0.000322941 -0.002097845 -0.005252102 0.000171404 -0.002674846 0.009457213 -0.001392464 -0.001235733 -0.011895787 0.000853099 -0.007370066 -0.005358362 0.001224357 0.030011012 0.059651243 -0.017099380 -0.006281486 0.005107742 -0.002833709 -0.000414402 -0.007343094 -0.000331703 0.010145258 0.004712037 0.002446827 0.006692595 0.041419300 0.031099245 -0.003265328 0.005492432 0.000363001 -0.000801292 -0.000922640 0.000467537 -0.000398151 0.001623740 -0.001320012 -0.000262624 0.001586452 0.001402145 -0.000894610 -0.000915899 -0.000437749 -0.000126628 -0.001822599 -0.001226925 0.000510149 0.000561679 0.001057810 0.000382575 0.000630933 -0.001119733 0.000016595 -0.001996933 0.001090519 -0.001947908 0.001296588 0.000202888 0.001345773 0.000072784 -0.000104335 0.001528067 0.004259508 0.000200292 0.003811537 -0.003014857 -0.000548271 -0.002617700 0.003090426 -0.000009178 -0.001968328 0.000458073 0.000112395 0.000072603 0.000282463 0.000506513 0.000883719 -0.000110223 0.001121564 0.000539797 0.003216287 0.002284443 0.001346089 0.003362355 -0.002722842 -0.001043358 -0.002936598 -0.000316833 -0.003197493 -0.004030109 -0.004666851 0.001171424 -0.003149070 -0.003269289 0.067906563 0.012854937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.550125683692 -885.550402686380 -0.000277002688 -885.550404730215 -0.000002043836 -885.550636924450 -0.000232194235 -885.550631081158 0.000005843292 -885.550637833808 -0.000006752650 -885.550637935859 -0.000000102051 -885.550637980096 -0.000000044236 -885.550637981298 -0.000000001202 -885.550637981595 -0.000000000298 -885.550637981625 -0.000000000030 -885.550637981642 -0.000000000017 -885.550637982 12 8.810446084349e+02 -4.875339754035e+03 1.702763518635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809550 -18.767891 -18.750695 -10.038558 -9.987217 -9.924886 -9.920449 -9.920425 -9.920103 -9.913796 -9.912562 -9.911963 -9.911266 -9.910919 -9.898910 -9.896448 -9.896428 -9.894170 -9.894163 -9.893030 -1.015609 -0.945697 -0.936075 -0.792104 -0.757620 -0.738497 -0.711262 -0.686634 -0.677883 -0.671002 -0.656445 -0.599191 -0.569987 -0.557157 -0.549043 -0.533810 -0.523152 -0.496103 -0.495182 -0.457418 -0.442149 -0.441453 -0.425851 -0.425050 -0.409004 -0.405679 -0.403903 -0.396299 -0.392027 -0.385022 -0.378991 -0.368972 -0.361084 -0.354069 -0.351097 -0.340196 -0.334575 -0.329941 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0.644487 0.657736 0.664211 0.683623 0.694721 0.713328 0.742071 0.760092 0.780197 0.787851 0.792019 0.802430 0.815474 0.829742 0.864207 0.871580 0.884939 0.898832 0.906083 0.919046 0.935270 0.947854 0.954327 0.962121 0.972054 0.988280 1.002793 1.007536 1.036035 1.044993 1.050153 1.052383 1.074616 1.095685 1.105928 1.110735 1.113826 1.136774 1.150994 1.167768 1.169521 1.178383 1.206702 1.210502 1.219624 1.260172 1.300128 1.350408 1.384835 1.408745 1.431016 1.453343 1.481228 1.507790 1.565092 1.667113 1.685163 22.327315 22.408355 22.487225 22.522673 22.552244 22.570556 22.593753 22.594113 22.639912 22.649197 22.668747 22.676984 22.677935 22.690242 22.704779 22.746922 22.789868 41.453187 41.522242 41.546934 29.116231 29.117173 29.117077 15.957768 15.955745 15.954928 15.953209 15.955913 15.954125 15.953743 15.953971 15.954308 15.957404 15.955521 15.957598 15.957564 15.958025 15.958114 15.958469 15.958484 2.511074 2.615794 2.859103 1.474016 1.349896 1.427324 1.527462 1.558713 1.577120 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2.263416 1.295663 2.294108 1.783400 2.213486 1.956068 1.868907 2.076704 2.439722 1.823984 2.516906 2.338457 1.941609 2.144165 2.553752 3.109993 2.614205 2.581219 1.610489 2.390286 1.956644 2.249514 1.983641 2.919207 2.719003 2.285266 2.909707 2.667221 2.102696 2.114472 2.160755 2.115447 1.450501 2.042135 2.588257 2.683842 2.137150 2.593781 2.285545 2.574043 2.488609 2.937685 2.784960 2.827494 2.803235 2.929736 2.891172 3.009655 2.951432 3.125707 3.029504 2.947981 3.028788 3.161825 2.899952 2.761739 3.064321 2.681457 2.538252 2.920321 2.982756 2.556845 2.696149 2.562373 2.721775 2.725552 2.770543 2.622191 3.020986 2.679702 2.741691 2.642703 2.687749 2.793651 2.768910 2.754807 2.892952 2.843719 2.941447 2.989598 3.023923 4.752962 5.143088 5.167033 57.410800 57.404998 57.420182 57.414339 57.411994 57.407944 57.410234 57.412793 57.398856 57.399346 57.364871 57.379385 57.387676 57.383071 57.391423 57.401876 57.381547 105.854664 105.843117 105.844585 8.810446084349D+02 PT6425.300S 2017-10-25T12:38:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.178657 -0.423289 -0.202617 -0.210519 -0.453643 -0.453654 -0.406049 -0.406437 -0.390106 0.572213 -0.420317 -0.492402 -0.387241 -0.372595 0.304911 0.092172 -0.526994 -0.400864 -0.469955 0.170123 0.207990 0.220693 0.202506 0.202253 0.220136 0.198308 0.203740 0.203598 0.198319 0.192507 0.202898 0.238190 0.245335 0.241885 0.270564 0.227744 0.242438 0.244075 0.241146 0.233574 0.244719 0.373304 0.00000 -9.92489 -9.92045 -9.92042 -9.92010 -9.91380 -9.91256 -9.91196 -9.91127 -9.91092 -9.89891 -9.89645 -9.89643 -9.89417 -9.89416 -9.89303 -1.01561 -0.94570 -0.93607 -0.79210 -0.75762 -0.73850 -0.71126 -0.68663 -0.67788 -0.67100 -0.65644 -0.59919 -0.56999 -0.55716 -0.54904 -0.53381 -0.52315 -0.49610 -0.49518 -0.45742 -0.44215 -0.44145 -0.42585 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80955 -18.76789 -18.75069 -10.03856 -9.98722 -9.92489 -9.92045 -9.92042 -9.92010 -9.91380 -9.91256 -9.91196 -9.91127 -9.91092 -9.89891 -9.89645 -9.89643 -9.89417 -9.89416 -9.89303 -1.01561 -0.94570 -0.93607 -0.79210 -0.75762 -0.73850 -0.71126 -0.68663 -0.67788 -0.67100 -0.65644 -0.59919 -0.56999 -0.55716 -0.54904 -0.53381 -0.52315 -0.49610 -0.49518 -0.45742 -0.44215 -0.44145 -0.42585 -0.42505 -0.40900 -0.40568 -0.40390 -0.39630 -0.39203 -0.38502 -0.37899 -0.36897 -0.36108 -0.35407 -0.35110 -0.34020 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13254 0.85915 0.97631 0.86858 1.31059 1.09989 0.95339 0.41846 0.24207 0.35477 1.13238 0.85936 0.95477 0.89113 1.01941 1.15453 1.26718 0.23060 0.39150 0.51913 1.13255 0.85915 0.97886 0.85316 1.26441 1.09762 1.01090 0.39426 0.26160 0.37144 1.17430 0.81399 0.71885 0.64519 0.86014 0.90502 0.86175 0.02396 0.17532 0.03401 1.17431 0.81420 0.72317 0.63780 0.87044 0.89940 0.88099 0.08788 0.19063 0.16448 1.17431 0.81420 0.72322 0.63760 0.86999 0.90295 0.87785 0.08723 0.19738 0.15844 1.17430 0.81424 0.72258 0.62825 0.86118 0.90545 0.88686 0.09101 0.18115 0.13314 1.17430 0.81424 0.72259 0.62823 0.86140 0.90295 0.88908 0.09189 0.17615 0.13726 1.17431 0.81428 0.72338 0.62387 0.91079 0.88840 0.85278 0.17301 0.16667 0.05630 1.17445 0.81386 0.75944 0.42318 0.91506 0.91895 0.72824 -0.14968 -0.33573 0.19881 1.17436 0.81395 0.74768 0.55943 0.92092 0.93410 0.76599 0.07326 0.17509 0.24923 1.17439 0.81398 0.74942 0.58262 0.92877 0.92500 0.76093 0.14010 0.14765 0.25571 1.17438 0.81392 0.74932 0.59533 0.93428 0.93080 0.74461 0.06858 0.11511 0.24845 1.17440 0.81396 0.75399 0.56870 0.92674 0.95238 0.72373 0.06777 0.15732 0.21609 1.17436 0.81385 0.75153 0.48041 0.89973 0.91854 0.78813 -0.08654 -0.27004 0.23580 1.17465 0.81371 0.78921 0.36907 0.92478 0.86917 0.65775 0.04642 0.06923 0.18735 1.17425 0.81412 0.72193 0.66214 0.87776 0.89152 0.91467 0.09820 0.16299 0.19724 1.17425 0.81424 0.72145 0.63113 0.84041 0.88054 0.94907 0.05477 0.06816 0.24629 1.17423 0.81419 0.72571 0.63966 0.84332 0.91259 0.93328 0.07196 0.14778 0.21081 1.17472 0.81391 0.81039 0.24778 0.90450 0.80354 0.70078 0.12282 0.06086 0.18973 0.51633 0.27888 0.51473 0.26712 0.51451 0.28942 0.51448 0.28922 0.51473 0.26720 0.51334 0.29239 0.51463 0.28256 0.51463 0.28253 0.51336 0.29234 0.51322 0.29837 0.51510 0.28242 0.51661 0.25125 0.51582 0.24557 0.51871 0.24061 0.50994 0.21428 0.50822 0.26166 0.50805 0.26169 0.50977 0.25107 0.50961 0.25030 0.50623 0.24798 0.50602 0.24877 0.47337 0.15040 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215750 -0.419989 -0.223949 -0.212533 -0.443312 -0.443180 -0.398162 -0.398103 -0.383795 0.553417 -0.414004 -0.478557 -0.374783 -0.355076 0.294239 0.098664 -0.514809 -0.380331 -0.473529 0.170973 0.204798 0.218151 0.196067 0.196306 0.218067 0.194268 0.202813 0.202840 0.194294 0.188413 0.202480 0.232143 0.238611 0.240678 0.275784 0.230120 0.230263 0.239169 0.240088 0.245782 0.245204 0.376231 0.00000 1.51810389e+00 1.61717768e+00 -5.75311127e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8586 4.1105 -0.1462 5.6397 -115.0233 -124.0642 -120.2189 -18.5171 0.9480 0.3007 4.7455 -4.2954 -0.4501 -18.5171 0.9480 0.3007 -22.2908 -17.8204 0.7313 33.3214 98.8595 -6.0230 -24.1599 -3.5716 0.9290 -3.2663 -13560.7287 -1074.8550 -452.7995 -895.4801 50.2724 -21.1908 7.2519 -2.1250 6.5235 -2766.7324 -2500.9312 -253.4768 19.8256 -3.5892 -4.4506 0 -885.550638 5.963E-9 3.394E-6 3.5281286,-3.1935092,-0.3346195,-13.7669823,0.7048503,0.2235678 C01 [X(C17H22O3)] 1.5181039 1.6171777 -0.0575311 @ -0.000000627 0.000003528 -0.000004352 0.000003638 0.000005070 0.000001001 -0.000001838 0.000003049 -0.000000926 0.000000012 -0.000002081 -0.000004428 0.000000786 -0.000001427 0.000001851 -0.000000990 0.000001276 0.000003829 -0.000000922 -0.000004121 0.000001630 0.000000188 0.000001879 0.000002153 -0.000000259 -0.000000848 0.000001385 -0.000001396 0.000004387 0.000000130 0.000002014 -0.000000849 0.000000845 -0.000001116 -0.000001989 -0.000003014 0.000000727 -0.000000464 -0.000002770 0.000001248 -0.000000723 -0.000003982 -0.000003375 0.000000367 -0.000000071 0.000003184 -0.000006602 0.000002070 -0.000006213 0.000006540 -0.000008085 -0.000007502 0.000011983 -0.000000413 0.000008821 -0.000015009 0.000004310 -0.000001822 -0.000008938 0.000000179 -0.000000088 -0.000001263 -0.000002130 -0.000000081 -0.000003572 -0.000000369 -0.000000723 -0.000002710 0.000002137 0.000000822 0.000000971 0.000000744 0.000000320 0.000002859 -0.000000451 -0.000000145 -0.000002240 -0.000000108 -0.000000266 -0.000003994 0.000002043 0.000000829 0.000001469 0.000001549 0.000000231 0.000001021 -0.000000683 0.000000911 -0.000001324 0.000003801 0.000000083 -0.000001042 0.000002699 0.000000514 -0.000000415 0.000002378 -0.000000899 0.000000365 -0.000002343 0.000000610 -0.000000801 0.000002738 -0.000000853 0.000000462 -0.000004129 0.000002645 -0.000001945 0.000002297 -0.000001055 0.000002706 0.000003857 0.000000642 -0.000000776 0.000000412 -0.000001116 -0.000003135 -0.000005019 -0.000001198 0.000009733 0.000001156 0.000000674 0.000007879 -0.000002947 0.000003585 0.000000727 0.000001023 252.18009999999987 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000188529 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30654.inp" -scrdir="/scratch/" chk=000188529-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 000188529 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000072 0.000013 0.081907 0.011551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.941902e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.9809523068 244 568 244 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 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 0 252.18009999999987 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.557914 0.000000 5.194465 2.321871 0.000000 6.603591 11.622574 11.181117 0.000000 7.430457 12.067140 11.767152 1.558280 0.000000 7.431603 12.076307 11.798098 1.558169 2.555039 0.000000 8.912182 13.571564 13.306444 2.568036 1.546545 2.984603 0.000000 8.913297 13.579804 13.333891 2.568298 2.985065 1.546618 2.550771 0.000000 9.533735 13.956665 13.821418 3.007326 2.556718 2.556595 1.547017 1.547159 0.000000 5.110561 10.179588 9.666568 1.524774 2.556137 2.556765 3.926356 3.927009 4.428830 0.000000 4.867955 9.113064 8.857448 2.566657 3.161380 3.168563 4.604217 4.609343 4.964737 1.421659 0.000000 4.241789 10.011662 9.184049 2.563877 3.646306 3.642344 4.938695 4.936002 5.569975 1.420862 2.435174 0.000000 3.707718 7.758672 7.449669 3.864411 4.469657 4.476558 5.961275 5.966614 6.372438 2.464455 1.407923 2.814956 0.000000 2.834925 8.800535 7.837399 3.862435 4.825689 4.824203 6.223661 6.222707 6.855405 2.464325 2.816403 1.407075 2.442125 0.000000 2.409037 7.555588 6.830804 4.393123 5.182134 5.185412 6.678923 6.681639 7.219198 2.868353 2.459009 2.456982 1.422087 1.420868 0.000000 1.266776 6.300275 5.373918 5.893998 6.641971 6.646346 8.155230 8.158946 8.707830 4.369352 3.853323 3.816095 2.568752 2.514207 1.501680 0.000000 2.437884 4.944923 4.436947 6.797574 7.395274 7.404375 8.920234 8.927908 9.385354 5.306337 4.421541 5.068210 3.013685 3.904737 2.611340 1.534872 0.000000 2.806708 3.785650 2.914951 8.273382 8.885400 8.897606 10.418298 10.428824 10.914025 6.763644 5.949404 6.367612 4.542247 5.080435 3.956587 2.566874 1.539310 0.000000 4.334650 2.406943 2.483665 9.261836 9.762803 9.775330 11.280202 11.291145 11.699981 7.799068 6.789688 7.604962 5.408763 6.406098 5.148738 3.922355 2.538159 1.539797 0.000000 5.238231 1.407785 1.248954 10.695215 11.215548 11.234532 12.742887 12.759684 13.192460 9.210271 8.260704 8.903771 6.866168 7.630896 6.469404 5.116824 3.904528 2.551181 1.516636 0.000000 6.840323 12.301188 11.677915 1.111069 2.165182 2.165339 2.784879 2.785327 3.348750 2.145109 3.455371 2.602641 4.609553 4.008221 4.850073 6.313761 7.392903 8.803755 9.909598 11.292877 0.000000 7.161405 11.950438 11.536343 2.192893 1.107050 3.515183 2.194186 3.991046 3.518839 2.777940 3.439157 3.559913 4.549855 4.642066 5.076437 6.464176 7.284194 8.711188 9.645503 11.050571 2.501452 0.000000 7.448699 11.523752 11.423032 2.189582 1.109452 2.831653 2.180134 3.395643 2.835196 2.797656 2.865584 4.078664 4.147752 5.064705 5.112900 6.516959 7.051272 8.563667 9.291851 10.772921 3.084910 1.778120 0.000000 7.449995 11.533844 11.456296 2.189258 2.831169 1.109436 3.394758 2.180004 2.834676 2.798167 2.873754 4.074981 4.155501 5.063285 5.116414 6.521686 7.061287 8.576943 9.305639 10.793583 3.084857 3.838106 2.655937 0.000000 7.163251 11.965813 11.589780 2.192882 3.515273 1.107060 3.990776 2.194303 3.518847 2.778846 3.450124 3.553013 4.561093 4.639350 5.081917 6.471593 7.299610 8.732080 9.666734 11.083035 2.502019 4.356590 3.838493 1.778124 0.000000 9.111907 14.173100 13.743752 2.844649 2.180765 3.398262 1.109946 2.830983 2.179808 4.241280 5.181349 4.991795 6.494373 6.343391 7.013468 8.486567 9.402527 10.863741 11.835666 13.265546 2.605642 2.506941 3.093348 4.077686 4.227176 0.000000 9.562459 13.958579 13.781750 3.525544 2.185959 3.989472 1.107302 3.513702 2.193087 4.734795 5.244522 5.762824 6.551045 6.973782 7.335111 8.769574 9.444459 10.932417 11.721576 13.182381 3.795912 2.528700 2.498580 4.221135 5.038444 1.778997 0.000000 9.563833 13.971726 13.826516 3.525619 3.989739 2.185912 3.513709 1.107279 2.193302 4.735368 5.251754 5.758589 6.558871 6.971984 7.338911 8.775040 9.456351 10.949066 11.739044 13.209600 3.796368 5.038589 4.221787 2.498313 2.528648 3.841567 4.359479 0.000000 9.113528 14.181710 13.771890 2.845313 3.398961 2.181093 2.831055 1.109883 2.179755 4.242353 5.186472 4.989516 6.499880 6.342909 7.016619 8.490748 9.410536 10.874695 11.846937 13.282777 2.606628 4.227632 4.078655 3.093434 2.507571 2.659101 3.841435 1.779001 0.000000 9.628953 13.568328 13.613562 3.421866 2.837577 2.837384 2.181030 2.180993 1.110125 4.635235 4.848742 5.928239 6.223825 7.099139 7.246171 8.692654 9.196054 10.735274 11.389441 12.899595 4.042160 3.846359 2.664926 2.664272 3.846120 3.093117 2.503922 2.503723 3.092938 0.000000 10.590062 15.058509 14.926344 4.010421 3.516825 3.516742 2.191623 2.191697 1.107157 5.479505 6.069253 6.549785 7.477154 7.872833 8.298664 9.792206 10.490531 12.017878 12.806465 14.299487 4.167298 4.360854 3.844267 3.843835 4.360956 2.500232 2.536944 2.537318 2.499965 1.780025 0.000000 5.832551 9.449476 9.443353 2.774857 3.029576 3.041218 4.331975 4.340295 4.510844 2.182898 1.096314 3.433360 2.165801 3.912664 3.445618 4.732064 5.041449 6.579230 7.224737 8.730990 3.835250 3.521260 2.400083 2.415191 3.537983 5.103646 4.865675 4.877836 5.111300 4.174089 5.609916 0.000000 4.890457 10.958760 9.992061 2.760780 3.873268 3.865137 4.936173 4.930039 5.622652 2.176518 3.430260 1.096924 3.911877 2.170515 3.447427 4.684206 6.035957 7.250786 8.558044 9.800908 2.332017 3.721721 4.552573 4.545373 3.707457 4.744445 5.809426 5.800326 4.738311 6.170103 6.493088 4.342514 0.000000 4.065217 7.008363 6.987021 4.729120 5.169282 5.178705 6.630472 6.637956 6.956509 3.447166 2.163196 3.910134 1.095313 3.441789 2.189373 2.808346 2.647645 4.162898 4.751778 6.256434 5.573777 5.290784 4.643263 4.654188 5.306091 7.279447 7.124484 7.135871 7.286912 6.646606 8.061497 2.474744 5.007055 0.000000 2.473038 8.896404 7.663505 4.749831 5.732914 5.729775 7.072866 7.070516 7.756797 3.462660 3.911507 2.187348 3.426194 1.095283 2.163010 2.678130 4.204502 5.111869 6.561680 7.633284 4.702344 5.452928 6.066616 6.063604 5.447272 7.068096 7.831049 7.827115 7.066154 8.080746 8.734231 5.007689 2.520449 4.337650 0.000000 3.157769 5.079598 4.860653 6.684453 7.052363 7.374676 8.582104 8.848566 9.125261 5.254387 4.245012 5.201706 2.906790 4.186078 2.847177 2.160255 1.110266 2.189534 2.781182 4.197075 7.359334 6.882443 6.607586 6.963831 7.435834 9.132904 8.990641 9.421269 9.394633 8.868192 10.227492 4.733259 6.211891 2.360959 4.629542 0.000000 3.151796 5.065689 4.885678 6.697919 7.378926 7.075193 8.855283 8.604390 9.139677 5.266228 4.257665 5.210613 2.917984 4.191962 2.853610 2.159585 1.110430 2.190064 2.776342 4.202242 7.373573 7.433731 6.965860 6.630290 6.911547 9.401809 9.423478 9.016979 9.156136 8.881538 10.242460 4.747087 6.220279 2.372653 4.632435 1.769215 0.000000 2.721507 4.092206 2.876931 8.566608 9.342931 9.112747 10.853783 10.656754 11.282690 7.053195 6.357644 6.528624 4.979497 5.197886 4.230001 2.800181 2.178363 1.104033 2.183290 2.803972 9.021358 9.216538 9.100043 8.854206 8.814515 11.239822 11.454773 11.133629 11.041981 11.160866 12.378129 7.056748 7.337179 4.725272 5.084916 3.101785 2.555183 0.000000 2.738378 4.102129 2.832883 8.559013 9.091170 9.347357 10.635703 10.855271 11.272376 7.047568 6.350516 6.526788 4.974204 5.199342 4.229948 2.806539 2.178830 1.104014 2.182833 2.790905 9.013823 8.783947 8.831604 9.105471 9.230753 11.020514 11.105544 11.462421 11.241920 11.150550 12.367185 7.047337 7.336255 4.718403 5.090397 2.550561 3.102574 1.755816 0.000000 4.797097 2.599667 3.184481 9.231825 9.793715 9.571176 11.272609 11.080251 11.547629 7.813850 6.726733 7.740007 5.397572 6.621761 5.313615 4.238151 2.802645 2.201270 1.107987 2.131777 9.937348 9.801326 9.270425 9.025685 9.418616 11.878576 11.748161 11.430586 11.688763 11.180500 12.647943 7.065391 8.727576 4.645863 6.876438 3.137112 2.581086 2.563202 3.112010 0.000000 4.802274 2.629006 3.161390 9.207554 9.534348 9.778026 11.043191 11.254008 11.518306 7.792306 6.701732 7.724857 5.375118 6.611243 5.300114 4.232628 2.790462 2.199696 1.108506 2.129784 9.914586 9.376278 8.986283 9.254563 9.794444 11.652705 11.387248 11.734173 11.861480 11.150097 12.617959 7.036114 8.714276 4.619233 6.871883 2.572812 3.111817 3.111543 2.569021 1.764671 0.000000 7.201641 0.995915 2.391167 12.532823 12.994428 13.008525 14.507785 14.520494 14.914699 11.072491 10.043849 10.837817 8.674516 9.586112 8.390244 7.072774 5.793023 4.513593 3.273460 1.970941 13.180086 12.849030 12.474121 12.489508 12.872935 15.086189 14.898485 14.919091 15.099322 14.543633 16.018297 10.412570 11.754203 7.959810 9.603971 5.970030 5.963639 4.698709 4.700489 3.520250 3.538580 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:9,7,8,18,5,6,17,19,11,12,13,14,4,10,15,16,20,1,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42O1OO1CCCCCCC3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s10;s11;s12;s13s14;s1s15;s16;s17;s18;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0815734 0.0863131 0.0827970 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= 13530 NPrTT= 68382 LenC2= 10589 LenP2D= 33468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.086689423233 -885.027589046905 0.059100376328 -885.379236815916 -0.351647769010 -885.008124419084 0.371112396832 -885.511404924912 -0.503280505828 -885.548438092102 -0.037033167190 -885.550222418817 -0.001784326715 -885.550383916204 -0.000161497387 -885.550405905611 -0.000021989408 -885.550411364585 -0.000005458974 -885.550636866163 -0.000225501578 -885.550640558237 -0.000003692074 -885.550639116072 0.000001442165 -885.550640917140 -0.000001801068 -885.550640970703 -0.000000053563 -885.550640972588 -0.000000001886 -885.550640972820 -0.000000000231 -885.550640972879 -0.000000000059 -885.550640972871 0.000000000008 -885.550640973 19 8.810445910334e+02 -4.875339656025e+03 1.702763471712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 402652516 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= 660000000 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= 1.26D-14 1.00D-09 XBig12= 4.37D+02 1.54D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.51D+02 2.64D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.15D-01 5.41D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.36D-04 1.32D-03. 74 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.99D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.06D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.18D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.692 12.508 177.626 -0.138 0.584 123.383 420.114 36.643 386.012 -0.186 2.440 197.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4087.800S 2017-10-25T12:56:23.000+02:00 -18.80955 -18.76789 -18.75069 -10.03856 -9.98722 -9.92489 -9.92045 -9.92042 -9.92010 -9.91380 -9.91256 -9.91196 -9.91126 -9.91092 -9.89891 -9.89645 -9.89643 -9.89417 -9.89416 -9.89303 -1.01561 -0.94570 -0.93607 -0.79210 -0.75762 -0.73850 -0.71126 -0.68663 -0.67788 -0.67100 -0.65644 -0.59919 -0.56999 -0.55716 -0.54904 -0.53381 -0.52315 -0.49610 -0.49518 -0.45742 -0.44215 -0.44145 -0.42585 -0.42505 -0.40900 -0.40568 -0.40390 -0.39630 -0.39203 -0.38502 -0.37899 -0.36897 -0.36108 -0.35407 -0.35110 -0.34020 -0.33457 -0.32994 -0.32967 -0.31831 -0.31355 -0.30835 -0.30675 -0.30259 -0.29536 -0.29421 -0.27708 -0.27593 -0.26582 -0.26374 -0.23679 -0.23365 -0.22501 -0.20065 -0.09280 -0.05100 -0.04684 -0.00620 0.03849 0.07106 0.07499 0.08709 0.09483 0.09581 0.09845 0.10030 0.10874 0.11569 0.12211 0.12515 0.12939 0.13154 0.14628 0.14752 0.15255 0.15827 0.16371 0.16863 0.17072 0.18015 0.18138 0.18218 0.18739 0.18876 0.19011 0.20103 0.20665 0.20816 0.21325 0.21871 0.21948 0.22600 0.22851 0.23587 0.24063 0.25210 0.26365 0.26475 0.26889 0.27348 0.28273 0.28467 0.29279 0.29544 0.29831 0.30521 0.30930 0.30947 0.32258 0.33442 0.33894 0.34040 0.35017 0.35646 0.36851 0.37046 0.37260 0.37722 0.38837 0.39177 0.39479 0.40598 0.41047 0.41631 0.42566 0.43240 0.44094 0.44121 0.44659 0.46364 0.46501 0.47331 0.47351 0.48188 0.49327 0.49635 0.50638 0.51177 0.52623 0.53785 0.54074 0.57956 0.58377 0.60772 0.61548 0.61901 0.62156 0.64449 0.65774 0.66421 0.68362 0.69472 0.71333 0.74207 0.76009 0.78020 0.78785 0.79202 0.80243 0.81547 0.82974 0.86421 0.87158 0.88494 0.89883 0.90608 0.91905 0.93527 0.94785 0.95433 0.96212 0.97205 0.98828 1.00279 1.00754 1.03603 1.04499 1.05015 1.05238 1.07462 1.09569 1.10593 1.11073 1.11383 1.13677 1.15099 1.16777 1.16952 1.17838 1.20670 1.21050 1.21962 1.26017 1.30013 1.35041 1.38483 1.40874 1.43102 1.45334 1.48123 1.50779 1.56509 1.66711 1.68516 22.32731 22.40835 22.48723 22.52267 22.55224 22.57055 22.59375 22.59411 22.63991 22.64920 22.66875 22.67698 22.67794 22.69024 22.70478 22.74692 22.78987 41.45319 41.52224 41.54693 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215751 -0.419988 -0.223948 -0.212501 -0.443301 -0.443238 -0.398181 -0.398083 -0.383789 0.553425 -0.414028 -0.478561 -0.374790 -0.355081 0.294243 0.098664 -0.514813 -0.380322 -0.473527 0.170970 0.204795 0.218147 0.196070 0.196318 0.218072 0.194275 0.202816 0.202837 0.194293 0.188417 0.202476 0.232147 0.238615 0.240682 0.275787 0.230124 0.230260 0.239169 0.240084 0.245781 0.245203 0.376232 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 O O O C C C C C C C C C C C C C C C C C -0.215751 -0.043756 -0.223948 -0.007706 -0.029083 -0.028848 -0.001091 -0.000953 0.007104 0.553425 -0.181881 -0.239946 -0.134108 -0.079293 0.294243 0.098664 -0.054429 0.098930 0.017457 0.170970 0.00000 -1.51828137e+00 -1.61786894e+00 -2.22495373e-02 2.88691772e+02 1.25080497e+01 1.77625844e+02 -1.37845952e-01 5.84381268e-01 1.23382672e+02 -3.1783 -0.0005 0.0007 0.0010 4.5403 6.4478 14.9119 19.4089 34.4406 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 7.4111 18.7655 34.2371 39.8577 54.0525 70.1751 79.7078 81.6682 114.3361 130.8111 160.2412 180.9168 215.3788 233.1450 255.7681 289.1380 322.0428 350.8575 386.9131 404.8547 433.2607 446.4492 468.3766 481.9484 497.7504 503.5349 509.4151 582.0197 590.5304 632.1124 637.7271 650.1114 731.6456 753.9749 755.4193 782.4309 787.9386 826.6421 827.0758 857.9520 861.5415 869.0948 869.9349 889.7367 893.6124 922.6286 970.0699 976.3488 990.2952 999.4234 1011.5346 1026.8104 1049.5265 1050.3268 1056.1208 1071.0484 1076.4256 1092.5765 1108.8702 1111.7943 1140.4312 1140.5565 1180.2255 1190.7432 1210.7099 1217.0306 1232.3467 1242.8011 1254.5885 1259.2083 1263.2318 1282.6915 1285.6803 1287.7666 1305.3772 1314.1589 1325.5113 1334.3919 1341.1503 1342.9692 1347.4805 1353.4709 1376.4755 1387.8890 1414.2664 1434.0407 1440.1845 1463.3486 1463.7189 1466.3028 1470.8698 1472.0520 1479.4707 1499.7160 1559.8241 1593.5128 1619.5654 1673.5170 2955.6926 2958.4245 2964.7627 2967.3779 2967.6388 2967.8737 2973.6060 2985.2592 3005.4963 3026.2651 3028.5358 3028.6620 3031.9586 3033.1482 3035.3200 3044.8761 3089.7787 3122.7309 3125.0170 3151.2756 3156.8356 3513.3101 11.8061 3.9966 3.8222 5.8521 3.3255 3.1365 2.4858 3.9406 2.5069 5.0957 3.8796 5.3396 3.6607 1.7780 7.3931 3.4927 4.4139 1.8807 5.0499 2.8454 3.0789 4.4015 2.8491 3.6257 1.9638 1.8821 2.6741 2.1181 4.7346 6.8924 1.3070 4.7494 1.4723 3.1607 2.7116 3.5386 1.4454 1.5291 3.4780 1.3302 1.7108 3.9695 1.7530 2.4002 1.4018 1.9840 1.3821 4.7627 2.4346 1.3670 2.7705 2.9559 1.8224 1.3878 2.0316 1.2488 2.0830 3.3191 1.6000 2.4348 1.6417 1.3440 1.4486 1.2452 1.9259 1.6537 1.5157 1.6692 1.2123 1.2900 1.2997 1.9516 1.0737 1.4761 1.2395 1.3563 1.3221 1.3704 1.4907 1.6537 1.7451 1.5705 1.8525 3.5795 3.0042 1.1038 1.0851 1.0877 1.0885 1.0884 1.0888 1.0831 1.0990 2.5081 6.8000 7.9227 6.6002 8.3237 1.0800 1.0600 1.0642 1.0646 1.0622 1.0593 1.0651 1.0608 1.0978 1.0968 1.0952 1.0614 1.0984 1.0995 1.1031 1.1034 1.1029 1.0888 1.0873 1.0944 1.0956 1.0639 0.0004 0.0008 0.0026 0.0055 0.0057 0.0091 0.0093 0.0155 0.0193 0.0514 0.0587 0.1030 0.1001 0.0569 0.2850 0.1720 0.2697 0.1364 0.4454 0.2748 0.3405 0.5169 0.3682 0.4962 0.2867 0.2812 0.4089 0.4227 0.9728 1.6226 0.3132 1.1827 0.4644 1.0586 0.9117 1.2764 0.5287 0.6156 1.4018 0.5769 0.7482 1.7665 0.7816 1.1195 0.6595 0.9950 0.7663 2.6749 1.4067 0.8045 1.6702 1.8362 1.1827 0.9021 1.3351 0.8441 1.4220 2.3344 1.1592 1.7732 1.2580 1.0301 1.1889 1.0402 1.6633 1.4431 1.3562 1.5190 1.1243 1.2051 1.2220 1.8918 1.0456 1.4422 1.2444 1.3801 1.3686 1.4377 1.5798 1.7573 1.8669 1.6950 2.0680 4.0623 3.5403 1.3374 1.3261 1.3723 1.3741 1.3788 1.3879 1.3829 1.4172 3.3237 9.7479 11.8532 10.2001 13.7349 5.5587 5.4662 5.5115 5.5229 5.5115 5.4976 5.5489 5.5701 5.8425 5.9180 5.9186 5.7363 5.9490 5.9599 5.9879 6.0275 6.2035 6.2557 6.2564 6.4033 6.4326 7.7374 0.5532 0.1785 1.3787 0.1836 0.8175 1.2493 0.6184 0.1081 1.3454 0.0649 0.0001 0.1090 4.3421 0.0642 3.9856 7.1909 0.0001 1.5700 0.5011 0.0305 0.4764 27.6045 10.6427 30.4306 14.1476 5.7114 23.8742 9.3436 5.5840 0.2988 127.4454 0.3802 29.4492 2.4793 5.1733 1.3480 0.7367 29.3626 5.1245 0.9711 3.5079 5.1493 19.9483 1.6682 1.5072 1.9627 0.1911 39.2135 19.5577 0.7043 21.6326 275.1040 1.0464 0.3913 0.6782 0.0158 8.8669 54.9460 11.1627 0.0025 4.4473 2.6070 1.2864 64.7437 19.4964 9.1620 1.5015 50.0885 0.3660 1.6225 1.1415 222.8372 2.5797 0.8861 0.2949 3.8295 0.0809 0.1885 0.4896 1.5848 5.1528 1.9169 46.3857 8.9106 23.6899 3.2925 31.8615 1.3340 9.0676 10.6355 17.0267 22.1556 1.4905 0.0583 84.8823 137.5745 39.8191 215.8736 6.0303 27.7439 33.5441 46.8861 52.7896 1.6612 37.2049 11.7380 11.2558 89.9992 82.3569 5.7607 4.6906 0.8583 2.4089 123.8502 26.0700 11.0114 21.7413 19.7933 1.8716 19.9752 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.19 0.01 0.03 -0.35 -0.02 -0.03 0.70 0.00 0.00 0.02 0.03 0.01 0.04 -0.03 -0.01 0.04 0.03 0.01 0.07 -0.03 -0.01 0.07 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.03 0.05 0.01 0.03 0.03 0.01 0.03 -0.03 -0.01 0.03 -0.05 -0.01 0.03 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