Gaussian 09 GINC-KIMIK2032 CBGUSER 000292268 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,11,9,8,7,18,17,14,15,16,6,10,5,4,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,17.1/rA:40OO1OCCC3CCCC3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s4;s4;s5;s5;s6;s10;s2s14s15;s1;s3s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4049.inp" -scrdir="/scratch/" chk=000292268.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 000292268 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 16 16 16 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 10 17 16 18 40 6 7 10 11 6 8 12 13 14 9 19 20 9 21 22 23 24 15 25 26 27 28 29 30 31 32 33 16 34 16 35 18 36 37 38 39 1.3678 1.4654 1.2155 1.4295 0.9812 1.5316 1.5447 1.5358 1.5406 1.534 1.5505 1.54 1.5443 1.3411 1.5278 1.1087 1.1084 1.5281 1.1065 1.1086 1.1071 1.1076 1.344 1.0973 1.0962 1.1012 1.0948 1.0962 1.0993 1.0958 1.0966 1.0951 1.4866 1.0928 1.4708 1.0846 1.5286 1.1051 1.1029 1.1077 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 6 6 6 7 7 10 6 6 6 8 8 12 4 4 5 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 1 1 4 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 16 10 10 16 2 2 14 1 1 1 18 18 36 3 3 3 17 17 38 1 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 40 7 10 11 10 11 11 8 12 13 12 13 13 5 14 14 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 14 15 15 18 36 37 36 37 37 17 38 39 38 39 39 118.313 110.336 111.3226 110.8834 109.163 108.2403 111.6615 105.419 111.0731 108.6562 111.1429 110.8467 106.7875 108.3025 118.04 120.5353 121.3767 111.8873 109.2419 109.4697 109.9029 110.5111 105.63 113.433 109.2676 109.0881 109.8896 109.2334 105.6311 110.2664 110.5528 109.8336 110.5535 109.8901 105.6478 108.9519 125.9693 125.0301 111.4572 111.2068 111.0968 107.889 107.3204 107.6841 111.334 111.272 111.6789 107.4063 107.4555 107.4733 111.7601 111.828 111.2596 107.3736 107.5227 106.8333 124.4615 122.6988 112.8329 120.0821 124.8369 115.081 121.6343 122.7574 115.59 103.1517 108.8935 108.5053 112.3423 113.1377 110.4329 110.9036 109.8884 102.854 111.2592 111.7352 109.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 40 40 40 7 7 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 8 8 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 12 12 12 4 4 5 5 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 4 4 6 6 34 34 10 10 35 35 1 1 1 36 36 36 37 37 37 1 1 1 1 1 3 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 15 18 36 37 17 38 39 5 14 5 14 5 14 9 19 20 9 19 20 9 19 20 1 15 1 15 1 15 25 26 27 25 26 27 25 26 27 4 14 4 14 4 14 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 16 35 16 35 2 15 2 15 2 14 2 14 3 38 39 3 38 39 3 38 39 177.9781 0.4191 179.7545 -60.7353 59.5072 -65.9807 57.4496 174.432 -44.3999 138.0871 -164.9675 17.5195 79.3204 -98.1926 51.6473 -70.2778 174.5036 173.7574 51.8323 -63.3863 -70.6413 167.4336 52.2149 164.9278 -17.4849 42.5489 -139.8638 -77.0586 100.5287 57.7188 178.1518 -61.9184 -178.7616 -58.3286 61.6012 -61.4454 58.9876 178.9174 42.189 -140.32 -79.9938 97.4972 160.9319 -21.5771 -47.9705 -170.9473 74.0284 72.9309 -50.0459 -165.0702 -169.3027 67.7205 -47.3038 -176.5236 -56.7425 63.357 61.156 -179.0628 -58.9633 -55.6824 64.0988 -175.8018 -55.8538 64.5587 -176.0631 65.4341 -174.1534 -54.7752 -175.1398 -54.7272 64.651 -4.8054 176.2095 177.7657 -1.2194 -59.0246 63.5322 179.729 62.5204 -174.9228 -58.7259 178.7124 -58.7309 57.466 57.5628 -64.9936 178.7755 -179.8036 57.64 -58.5909 -64.3551 173.0885 56.8576 -179.2131 0.8746 3.6067 -176.3056 171.1528 -10.365 -9.7739 168.7083 -170.7258 10.8108 9.1947 -169.2687 99.0867 -23.5523 -146.7945 -18.0138 -140.6529 96.105 -143.8935 93.4675 -29.7747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10657 LenP2D= 34962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00234 0.00270 0.00379 0.00485 0.00600 0.00614 0.00679 0.00861 0.01262 0.01546 0.01814 0.01928 0.02061 0.02167 0.02317 0.02414 0.02752 0.04044 0.04243 0.04400 0.04771 0.04849 0.05025 0.05195 0.05249 0.05364 0.05424 0.05471 0.05611 0.05619 0.05633 0.05688 0.05777 0.05993 0.06122 0.06537 0.07202 0.07540 0.07992 0.08093 0.08268 0.08520 0.09015 0.10894 0.11597 0.11680 0.13007 0.13337 0.13669 0.14712 0.15138 0.15346 0.15805 0.15947 0.15996 0.16000 0.16000 0.16011 0.16041 0.16054 0.16107 0.16242 0.16389 0.17295 0.21064 0.21607 0.22073 0.22451 0.23753 0.24883 0.25021 0.25665 0.26074 0.26828 0.27603 0.27849 0.28412 0.28542 0.28675 0.29168 0.29808 0.29890 0.30542 0.32311 0.32688 0.32743 0.32752 0.32847 0.32859 0.32922 0.32947 0.32990 0.33146 0.33426 0.33644 0.33986 0.34080 0.34103 0.34123 0.34149 0.34217 0.34258 0.34546 0.34805 0.35190 0.35426 0.36463 0.41600 0.50127 0.51301 0.52888 0.56219 0.79272 RFO step: Lambda=-5.27103039D-08. 1 2 0.00053720 0.00000021 0.00000016 0.00000004 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 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 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 2.64127 2.80093 2.41641 2.76735 1.87358 2.92084 2.96696 2.89423 2.97597 2.93138 2.95729 2.95579 2.93697 2.58744 2.91091 2.09439 2.08651 2.91113 2.09382 2.09681 2.09232 2.09200 2.58781 2.08529 2.08622 2.07817 2.09039 2.08783 2.08184 2.08749 2.08793 2.08968 2.79668 2.06693 2.77489 2.06687 2.88465 2.09205 2.09410 2.09759 2.08413 2.06827 1.88118 1.92198 1.95484 1.93237 1.90462 1.91934 1.82856 1.90952 1.95251 1.94762 1.92076 1.87135 1.85996 2.08080 2.09701 2.10533 1.96468 1.89307 1.89632 1.90212 1.93784 1.86676 1.98961 1.88977 1.89082 1.92841 1.89620 1.86470 1.93366 1.92976 1.90404 1.92954 1.91342 1.85149 1.93880 2.16283 2.18005 1.93142 1.90501 1.95114 1.89731 1.89348 1.88417 1.90413 1.93454 1.97653 1.88505 1.87385 1.88673 1.94945 1.95707 1.90333 1.89195 1.88623 1.87300 2.17258 2.12169 1.98837 2.09858 2.15225 2.03235 2.11758 2.12714 2.03779 1.84414 1.90399 1.91299 1.93750 1.94807 1.91552 1.95364 1.94276 1.84052 1.91241 1.91286 1.89972 3.07006 -0.01519 -3.12016 -1.03604 1.06169 -0.98734 1.15959 -3.06623 -0.79980 2.33225 -2.92263 0.20942 1.32658 -1.82455 0.87836 -1.22781 3.03204 3.03080 0.92463 -1.09870 -1.25574 2.92127 0.89794 2.97885 -0.21975 0.84607 -2.35253 -1.20866 1.87593 0.88031 2.96759 -1.23240 3.00824 -1.18767 0.89553 -1.23028 0.85699 2.94019 0.78082 -2.35118 -1.35227 1.79891 2.84884 -0.28317 -0.85489 -3.00867 1.25829 1.29710 -0.85668 -2.87290 -2.96977 1.15963 -0.85659 -2.93630 -0.86276 1.26117 1.22024 -2.98941 -0.86547 -0.80325 1.27029 -2.88896 -0.91481 1.21289 -2.99842 1.17587 -2.97962 -0.90774 -3.05095 -0.92325 1.14863 -0.06707 3.11210 3.06484 -0.03917 -1.00005 1.14545 -3.10801 1.10092 -3.03677 -1.00705 -3.13042 -0.98493 1.04480 0.99884 -1.14678 3.10123 3.13152 0.98591 -1.04927 -1.11134 3.02623 0.99105 -3.13216 0.00786 0.07354 -3.06963 3.08509 -0.09519 -0.09153 3.01137 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0.00005 -0.00005 0.00025 0.00070 0.00010 -0.00005 -0.00003 0.00006 -0.00001 -0.00004 0.00026 0.00030 0.00017 0.00021 0.00036 0.00040 -0.00024 -0.00018 -0.00011 -0.00018 -0.00012 -0.00005 -0.00025 -0.00019 -0.00012 0.00028 -0.00018 0.00015 -0.00031 0.00011 -0.00035 0.00095 0.00087 0.00102 0.00107 0.00099 0.00114 0.00108 0.00100 0.00115 -0.00008 -0.00013 -0.00019 -0.00023 -0.00015 -0.00019 -0.00008 -0.00016 -0.00015 -0.00003 -0.00011 -0.00010 -0.00007 -0.00014 -0.00013 -0.00009 -0.00003 -0.00009 -0.00021 -0.00015 -0.00020 -0.00012 -0.00006 -0.00012 0.00030 0.00028 0.00027 0.00034 0.00032 0.00030 0.00035 0.00033 0.00031 -0.00012 -0.00006 -0.00008 -0.00001 0.00010 0.00005 0.00003 0.00007 0.00001 -0.00001 0.00003 -0.00003 -0.00005 0.00005 0.00009 0.00015 0.00010 0.00013 0.00020 0.00007 0.00011 0.00017 -0.00048 -0.00025 0.00003 0.00026 -0.00021 -0.00004 -0.00027 -0.00010 0.00025 0.00008 0.00004 -0.00013 -0.00034 -0.00025 -0.00022 -0.00023 -0.00014 -0.00011 -0.00020 -0.00012 -0.00009 -0.00007 -0.00004 -0.00003 0.00001 -0.00005 -0.00004 0.00003 0.00006 0.00001 -0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00005 -0.00005 0.00005 -0.00005 0.00004 -0.00012 0.00011 0.00008 -0.00001 -0.00010 0.00010 0.00008 -0.00015 0.00003 -0.00005 -0.00005 0.00005 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00007 -0.00001 0.00001 -0.00005 0.00004 -0.00008 -0.00007 0.00002 0.00005 0.00006 -0.00002 -0.00004 0.00002 0.00000 0.00006 -0.00003 0.00001 -0.00006 0.00004 -0.00010 0.00002 -0.00002 0.00002 0.00006 -0.00005 -0.00007 0.00007 0.00009 0.00003 -0.00009 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00007 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00009 0.00004 0.00002 -0.00007 0.00002 0.00001 -0.00002 0.00009 -0.00003 -0.00032 0.00052 -0.00034 -0.00043 -0.00037 -0.00081 -0.00088 -0.00090 0.00017 0.00005 0.00000 -0.00012 0.00026 0.00014 -0.00030 -0.00028 -0.00019 -0.00020 -0.00018 -0.00009 -0.00029 -0.00026 -0.00018 0.00084 -0.00001 0.00068 -0.00017 0.00063 -0.00023 0.00040 0.00033 0.00046 0.00048 0.00041 0.00055 0.00055 0.00048 0.00062 0.00010 0.00022 0.00005 0.00017 0.00005 0.00018 -0.00021 -0.00025 -0.00024 -0.00022 -0.00026 -0.00025 -0.00016 -0.00020 -0.00019 -0.00018 -0.00010 -0.00017 -0.00022 -0.00014 -0.00021 -0.00024 -0.00016 -0.00023 0.00117 0.00110 0.00110 0.00116 0.00109 0.00109 0.00123 0.00115 0.00116 0.00010 0.00014 -0.00003 0.00001 0.00020 0.00017 0.00013 0.00020 0.00017 0.00014 0.00010 0.00007 0.00003 0.00004 0.00006 0.00014 0.00006 0.00007 0.00015 0.00004 0.00005 0.00013 -0.00079 -0.00054 0.00016 0.00041 -0.00014 0.00005 -0.00017 0.00001 0.00001 -0.00018 -0.00022 -0.00041 -0.00008 -0.00004 -0.00005 -0.00008 -0.00004 -0.00005 -0.00008 -0.00004 -0.00004 2.64121 2.80089 2.41637 2.76736 1.87353 2.92080 2.96698 2.89429 2.97598 2.93130 2.95728 2.95580 2.93690 2.58744 2.91093 2.09439 2.08650 2.91110 2.09383 2.09681 2.09232 2.09200 2.58777 2.08530 2.08621 2.07816 2.09036 2.08782 2.08186 2.08750 2.08792 2.08967 2.79667 2.06694 2.77492 2.06687 2.88459 2.09200 2.09415 2.09755 2.08417 2.06815 1.88130 1.92206 1.95483 1.93228 1.90472 1.91942 1.82840 1.90955 1.95246 1.94757 1.92081 1.87133 1.86001 2.08078 2.09703 2.10533 1.96475 1.89306 1.89634 1.90207 1.93788 1.86669 1.98953 1.88979 1.89087 1.92847 1.89619 1.86466 1.93368 1.92975 1.90409 1.92951 1.91344 1.85144 1.93884 2.16273 2.18007 1.93139 1.90503 1.95120 1.89726 1.89341 1.88424 1.90422 1.93457 1.97644 1.88505 1.87383 1.88671 1.94940 1.95707 1.90335 1.89193 1.88630 1.87298 2.17258 2.12172 1.98835 2.09856 2.15231 2.03231 2.11758 2.12713 2.03781 1.84413 1.90403 1.91298 1.93741 1.94810 1.91554 1.95358 1.94278 1.84054 1.91239 1.91296 1.89969 3.06975 -0.01467 -3.12050 -1.03647 1.06132 -0.98815 1.15871 -3.06713 -0.79963 2.33230 -2.92263 0.20929 1.32684 -1.82441 0.87805 -1.22809 3.03185 3.03060 0.92445 -1.09879 -1.25603 2.92101 0.89777 2.97969 -0.21976 0.84675 -2.35270 -1.20803 1.87570 0.88071 2.96792 -1.23193 3.00873 -1.18725 0.89608 -1.22973 0.85747 2.94081 0.78092 -2.35096 -1.35222 1.79908 2.84889 -0.28299 -0.85511 -3.00893 1.25805 1.29688 -0.85694 -2.87315 -2.96993 1.15944 -0.85678 -2.93648 -0.86287 1.26100 1.22002 -2.98955 -0.86568 -0.80349 1.27012 -2.88919 -0.91364 1.21398 -2.99732 1.17703 -2.97853 -0.90665 -3.04972 -0.92210 1.14979 -0.06698 3.11224 3.06481 -0.03916 -0.99985 1.14562 -3.10788 1.10112 -3.03660 -1.00691 -3.13032 -0.98485 1.04483 0.99889 -1.14672 3.10137 3.13158 0.98598 -1.04912 -1.11131 3.02627 0.99117 -3.13295 0.00732 0.07370 -3.06922 3.08495 -0.09514 -0.09171 3.01138 -3.08814 0.09219 0.05469 -3.04817 1.13938 -1.02459 -3.10808 -0.92245 -3.08643 1.11327 -3.06555 1.05365 -1.02983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.002585 0.000537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 10 17 16 18 40 6 7 10 11 6 8 12 13 14 9 19 20 9 21 22 23 24 15 25 26 27 28 29 30 31 32 33 16 34 16 35 18 36 37 38 39 1.3977 1.4822 1.2787 1.4644 0.9915 1.5456 1.57 1.5316 1.5748 1.5512 1.5649 1.5641 1.5542 1.3692 1.5404 1.1083 1.1041 1.5405 1.108 1.1096 1.1072 1.107 1.3694 1.1035 1.104 1.0997 1.1062 1.1048 1.1017 1.1047 1.1049 1.1058 1.4799 1.0938 1.4684 1.0937 1.5265 1.1071 1.1081 1.11 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 6 6 6 7 7 10 6 6 6 8 8 12 4 4 5 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 1 1 4 4 4 4 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 16 10 10 16 2 2 14 1 1 1 18 18 36 3 3 3 17 17 38 1 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 40 7 10 11 10 11 11 8 12 13 12 13 13 5 14 14 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 16 35 35 14 15 15 18 36 37 36 37 37 17 38 39 38 39 39 118.5031 107.7839 110.1214 112.0041 110.7169 109.1266 109.9704 104.7686 109.4072 111.8707 111.5901 110.0516 107.2206 106.5678 119.2213 120.15 120.6264 112.5676 108.4649 108.6514 108.9834 111.0302 106.9577 113.996 108.2758 108.3358 110.4898 108.6444 106.8392 110.7903 110.5669 109.0932 110.5548 109.6311 106.0828 111.0851 123.9211 124.9079 110.6621 109.1493 111.7923 108.708 108.4886 107.9549 109.0984 110.8411 113.247 108.0056 107.3635 108.1015 111.6954 112.1316 109.0528 108.4009 108.0729 107.3147 124.4796 121.5641 113.9252 120.24 123.3146 116.4453 121.3283 121.8762 116.757 105.6614 109.0904 109.6063 111.0106 111.6159 109.751 111.9355 111.3122 105.4542 109.5733 109.599 108.8458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 40 40 40 7 7 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 8 8 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 12 12 12 4 4 5 5 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 4 4 6 6 34 34 10 10 35 35 1 1 1 36 36 36 37 37 1 1 1 1 1 3 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 10 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 15 18 36 37 17 38 39 5 14 5 14 5 14 9 19 20 9 19 20 9 19 20 1 15 1 15 1 15 25 26 27 25 26 27 25 26 27 4 14 4 14 4 14 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 16 35 16 35 2 15 2 15 2 14 2 14 3 38 39 3 38 39 3 38 175.9017 -0.8705 -178.7718 -59.361 60.8304 -56.5702 66.4395 -175.682 -45.8251 133.6281 -167.4546 11.9986 76.0077 -104.5391 50.3261 -70.3484 173.7232 173.6519 52.9774 -62.951 -71.9487 167.3767 51.4483 170.6753 -12.5908 48.4763 -134.7898 -69.2511 107.4828 50.4381 170.0303 -70.6111 172.3596 -68.0483 51.3103 -70.4901 49.102 168.4606 44.7378 -134.7128 -77.4792 103.0702 163.2264 -16.2242 -48.9817 -172.3843 72.0947 74.3185 -49.0841 -164.6051 -170.1553 66.4421 -49.0789 -168.2377 -49.4328 72.2598 69.9146 -171.2804 -49.5878 -46.0229 72.7821 -165.5254 -52.4148 69.4934 -171.7969 67.3722 -170.7196 -52.0099 -174.8065 -52.8983 65.8114 -3.8431 178.3103 175.6024 -2.2443 -57.2986 65.6292 -178.076 63.0779 -173.9943 -57.6995 -179.36 -56.4322 59.8626 57.2293 -65.7055 177.6874 179.4231 56.4883 -60.1188 -63.6753 173.3899 56.7828 -179.4595 0.4504 4.2135 -175.8766 176.7627 -5.4541 -5.2445 172.5387 -176.9376 5.2922 3.1465 -174.6236 65.2865 -58.7026 -178.0772 -52.8479 -176.837 63.7883 -175.6389 60.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 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4.544452 7.060931 5.919279 3.959284 5.211982 8.091666 8.585678 6.730466 4.757253 6.176356 2.167385 1.109998 4.482045 3.761126 8.019950 7.065483 6.244758 6.058904 5.873224 4.445929 5.928930 9.058760 8.407015 7.649205 8.427004 9.141727 9.343745 7.796151 4.637831 3.096544 2.531825 0.000000 3.369618 7.161098 2.054647 5.784034 8.421117 7.112474 5.900075 8.386237 7.356539 4.593465 5.993971 9.080857 9.585758 7.335842 5.006936 6.470994 2.162390 1.102874 5.874520 5.222503 9.397674 8.415733 7.617984 7.652032 6.381659 5.179364 6.865909 10.122316 9.201364 8.684645 9.421740 9.981257 10.454869 8.382962 4.533198 2.541359 2.519877 1.799807 0.000000 2.493352 7.023830 0.991458 4.263356 6.830080 5.774711 4.380269 6.788669 5.565064 3.714822 3.864299 7.101558 8.242195 6.406519 4.700055 6.016934 2.624339 2.003599 4.879884 3.524918 7.656713 7.163038 5.468403 5.966211 4.396858 2.820851 4.509846 8.108537 7.271526 6.466472 8.388929 8.644623 8.985468 7.493135 4.805297 2.911151 3.660198 2.427335 2.875912 0.000000 0.6263285 0.2805878 0.2178271 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10629 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.938663641702 -808.964708996061 -0.026045354359 -809.212496427399 -0.247787431338 -805.954979955545 3.257516471855 -809.032822414971 -3.077842459426 -809.343262314138 -0.310439899167 -809.351859960297 -0.008597646159 -809.354522500864 -0.002662540567 -809.355060563862 -0.000538062998 -809.355065555256 -0.000004991393 -809.355152374989 -0.000086819733 -809.355152219236 0.000000155753 -809.355152603068 -0.000000383832 -809.355153442985 -0.000000839917 -809.355153581995 -0.000000139011 -809.355153588315 -0.000000006319 -809.355153588533 -0.000000000219 -809.355153588544 -0.000000000010 -809.355153588586 -0.000000000042 -809.355153589 19 8.062072252086e+02 -4.717413130918e+03 1.686493579065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08119718e-01 1.92247431e+00 2.44815257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 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 0.006883841 0.003433024 0.003751631 -0.009864109 -0.084393255 -0.013746856 0.018772936 -0.001430132 0.019732120 0.004567406 -0.013023229 -0.011713600 -0.006712932 -0.002054521 -0.005637676 0.000658857 0.021184890 0.001651712 0.006782598 0.009617577 -0.000857612 -0.002711025 0.005260714 -0.001553841 0.000281136 0.007491890 -0.000018381 -0.012919289 0.020805166 0.008076034 -0.000543046 0.004645810 0.013748114 -0.000903644 0.003782078 0.007895740 -0.000799487 -0.004112181 0.001344830 -0.001550003 -0.023759928 -0.006821550 -0.003714788 -0.019092319 -0.005813597 0.007122304 0.077897972 0.013903674 -0.002007685 0.009452415 -0.005787974 0.009682123 -0.004446890 -0.012361538 -0.001974595 -0.000188995 0.000093601 -0.002551457 -0.002096964 0.000280781 -0.002088930 -0.001022820 0.001402624 0.001638961 -0.001122759 -0.000594300 0.000146734 -0.000045918 0.000212265 0.000316851 -0.000445087 -0.000351702 -0.001106515 -0.004455604 0.000569061 0.005819164 0.002446918 -0.000903745 0.005932937 -0.000498697 0.000833934 -0.006577321 0.004494508 -0.001037607 0.000016790 -0.005756925 0.001323231 -0.004973890 0.001262860 0.001765210 0.002618289 -0.000399147 -0.005708739 -0.002596981 -0.004342925 0.002457008 -0.003941409 0.006101221 0.002065360 -0.001505758 0.000621904 -0.000360579 0.006813606 -0.002498381 -0.001046276 0.004928895 -0.001018404 -0.001865388 0.000304508 -0.002092606 -0.002677393 -0.004360775 -0.002151435 -0.007045885 -0.005811916 0.000532530 -0.001159366 -0.004072382 0.001417644 0.005956676 0.084393255 0.012471637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.375176627123 -809.375184323356 -0.000007696233 -809.375183344175 0.000000979181 -809.375184413627 -0.000001069452 -809.375184448872 -0.000000035245 -809.375184450053 -0.000000001181 -809.375184450832 -0.000000000779 -809.375184450870 -0.000000000038 -809.375184450871 -0.000000000001 -809.375184451 9 8.052791887788e+02 -4.689332151462e+03 1.672953679547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818005 -18.767955 -18.728039 -9.984932 -9.971899 -9.970279 -9.961584 -9.946326 -9.930433 -9.930120 -9.906662 -9.903948 -9.903180 -9.902126 -9.901283 -9.899418 -9.893033 -9.888540 -0.993875 -0.935656 -0.918525 -0.796951 -0.750070 -0.723142 -0.707021 -0.686623 -0.667782 -0.624104 -0.620642 -0.605642 -0.591104 -0.551669 -0.544839 -0.525345 -0.484057 -0.473771 -0.465745 -0.458025 -0.442416 -0.431362 -0.420410 -0.411900 -0.395994 -0.390398 -0.385625 -0.383390 -0.381565 -0.372213 -0.359522 -0.351373 -0.347965 -0.341271 -0.335797 -0.332891 -0.328593 -0.317793 -0.316565 -0.309878 -0.303640 -0.294682 -0.288623 -0.287892 -0.277296 -0.269920 -0.230239 -0.226256 -0.215320 -0.183021 -0.086189 -0.031684 0.013935 0.053297 0.058685 0.068619 0.078947 0.082985 0.089086 0.094178 0.100666 0.107563 0.112915 0.116679 0.118260 0.123852 0.127821 0.132229 0.136621 0.143643 0.148246 0.155402 0.159075 0.165447 0.169172 0.170690 0.171790 0.178674 0.182066 0.187390 0.192370 0.194824 0.201074 0.206205 0.210742 0.219385 0.220991 0.228207 0.237534 0.254123 0.256799 0.268543 0.274687 0.284067 0.288309 0.299955 0.304134 0.309913 0.315745 0.320152 0.323927 0.328297 0.335872 0.344114 0.353473 0.364420 0.367626 0.373630 0.383855 0.392669 0.397983 0.405459 0.407398 0.415791 0.421933 0.430209 0.433279 0.447919 0.456213 0.466475 0.467515 0.487035 0.489904 0.510674 0.521988 0.539960 0.548657 0.558546 0.564657 0.573935 0.600280 0.607711 0.639097 0.643728 0.646893 0.665583 0.671835 0.700038 0.719172 0.740484 0.782880 0.793611 0.813125 0.817812 0.838412 0.853416 0.861622 0.872884 0.883754 0.908224 0.916977 0.935435 0.940147 0.961438 0.969056 0.976680 0.989725 1.000951 1.010162 1.039619 1.062004 1.071426 1.072767 1.089745 1.095291 1.100682 1.116165 1.132894 1.137479 1.146915 1.172333 1.177370 1.179558 1.209799 1.234406 1.248567 1.267077 1.277710 1.310520 1.320771 1.358172 1.408606 1.456099 1.479400 1.498767 1.621933 1.719089 1.815259 22.352153 22.466278 22.531415 22.548112 22.578402 22.585774 22.604447 22.616620 22.638171 22.661871 22.681905 22.696159 22.705939 22.768575 22.786453 41.466194 41.548340 41.589582 29.115718 29.119130 29.117617 15.955689 15.957893 15.955625 15.958887 15.957631 15.960026 15.955034 15.957206 15.951967 15.957483 15.955641 15.957251 15.952103 15.956126 15.955901 2.511688 2.556931 2.597515 1.410997 1.469516 1.465518 1.646281 1.551132 1.605961 1.367124 1.392903 1.554373 1.572854 1.444182 1.593643 1.437692 1.549942 1.400925 1.477637 1.166477 1.161983 1.223296 1.255307 1.162642 1.095084 1.097209 1.105454 1.297791 1.321322 1.237154 1.193906 1.138404 1.559964 1.458294 1.434532 1.476088 1.412035 1.409720 1.537958 1.422458 1.545974 1.587852 1.256561 1.914119 1.525136 1.463847 2.243217 1.447640 1.801079 2.383350 1.933026 1.559042 1.864087 1.775386 1.744052 1.170535 1.403733 1.184471 1.217433 1.221566 1.434758 1.134651 1.248101 1.166434 1.213846 1.280113 0.994190 1.481301 1.529470 1.135561 1.175544 1.361138 1.253240 1.231518 1.483798 1.412126 1.425686 1.300969 1.317445 1.302200 1.387596 1.452186 1.457396 1.468764 1.574698 1.597711 1.344036 1.498908 1.517071 1.425413 1.464452 1.312060 1.591487 1.649692 1.326679 1.656068 1.515999 1.734087 1.745248 1.832697 1.714270 1.732749 1.636583 1.762329 1.701364 1.585784 2.025053 2.285131 1.895105 2.083849 1.899246 2.163511 1.998283 2.558229 2.075689 1.752175 2.256001 2.254084 2.070488 1.970876 2.118284 2.247918 2.217804 2.073123 1.889781 2.036856 2.274574 2.695978 1.937409 2.151286 2.187370 2.207597 2.173135 2.396205 2.031082 2.022330 1.918542 2.323373 2.327389 2.285396 2.627482 2.852564 2.472838 2.458877 2.452965 2.815658 2.763010 2.714977 2.857437 2.904075 2.817721 2.977422 2.692559 2.944601 2.985544 2.808057 2.963734 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85936 0.93987 0.91508 0.97347 1.18988 1.27076 0.16559 0.39514 0.45250 1.13255 0.85915 0.97510 0.87073 1.34028 1.03723 0.98118 0.46308 0.24073 0.35934 1.13237 0.85949 0.94847 0.90588 1.12556 1.31062 0.99709 0.37099 0.50591 0.28000 1.17433 0.81373 0.71523 0.67598 0.85632 0.87415 0.85655 -0.02780 0.03803 0.00795 1.17439 0.81390 0.72258 0.54568 0.84929 0.86011 0.85371 -0.00993 0.04569 -0.01054 1.17451 0.81373 0.75447 0.44269 0.87821 0.90530 0.74420 -0.23587 -0.13346 0.16184 1.17431 0.81415 0.72251 0.65515 0.90748 0.83678 0.90844 0.15145 0.07141 0.20109 1.17432 0.81415 0.72238 0.64984 0.88654 0.85784 0.90617 0.12979 0.09856 0.18723 1.17427 0.81420 0.72043 0.64191 0.85628 0.89455 0.91317 0.05962 0.18162 0.20162 1.17454 0.81377 0.77681 0.31572 0.77918 0.91268 0.79915 -0.09960 -0.06667 0.14312 1.17426 0.81417 0.72367 0.72755 0.93115 0.93519 0.83338 0.22263 0.24730 0.12980 1.17427 0.81422 0.72465 0.71222 0.91700 0.92451 0.85756 0.21617 0.24698 0.13564 1.17426 0.81422 0.72410 0.72301 0.87745 0.91580 0.91037 0.18838 0.20920 0.22557 1.17437 0.81386 0.74610 0.63351 0.92824 0.90583 0.79105 0.21162 0.14797 0.26004 1.17428 0.81398 0.73865 0.60433 0.92139 0.89786 0.83751 0.16760 0.17426 0.27045 1.17456 0.81381 0.78598 0.35520 0.92501 0.85060 0.71727 -0.00742 0.05156 0.16331 1.17442 0.81412 0.75028 0.61467 0.74155 0.89523 0.95115 0.02302 0.11080 0.19169 1.17439 0.81420 0.74151 0.62529 0.93312 0.92590 0.73456 0.16244 0.17697 0.05413 0.51283 0.27259 0.51382 0.25530 0.51442 0.27964 0.51320 0.27891 0.51570 0.28459 0.51329 0.26691 0.50951 0.25199 0.51058 0.25807 0.51529 0.25968 0.51093 0.26877 0.51011 0.26232 0.51626 0.27199 0.51102 0.25755 0.51194 0.26867 0.51157 0.26919 0.51344 0.21265 0.51058 0.21411 0.50996 0.25289 0.51073 0.27470 0.51147 0.28333 0.51309 0.26673 0.48577 0.16635 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 O O O 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 -0.293971 -0.259359 -0.436377 0.015513 0.155115 0.494382 -0.442768 -0.426834 -0.457674 0.451286 -0.739101 -0.723214 -0.762359 -0.612587 -0.600298 0.170120 -0.266932 -0.342518 0.214583 0.230876 0.205936 0.207887 0.199707 0.219797 0.238497 0.231349 0.225037 0.220295 0.227574 0.211746 0.231432 0.219393 0.219240 0.273910 0.275313 0.237156 0.214574 0.205202 0.220185 0.347886 0.00000 -2.09810974e-01 1.92939246e+00 1.25777612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5333 4.9040 0.3197 4.9433 -108.9968 -126.0137 -109.7199 -8.9705 -11.7571 -6.4450 5.9133 -11.1036 5.1903 -8.9705 -11.7571 -6.4450 -58.7240 52.7465 51.5869 18.2509 -34.6706 -40.8429 11.2407 1.5753 45.6033 5.9758 -4790.5928 -2012.8378 -692.3011 -63.2139 -251.0257 37.7888 -309.6795 64.1805 -201.2080 -1010.5606 -858.9524 -434.7487 -68.8085 -1.8266 26.7518 0 -809.3751845 3.713E-9 1.524E-5 4.3963896,-8.2552272,3.8588376,-6.6693408,-8.7410855,-4.791723 C01 [X(C15H22O3)] -0.209811 1.9293925 0.1257776 @ -0.000006297 -0.000032245 0.000027606 0.000004371 0.000031360 0.000017598 -0.000030523 -0.000002863 0.000007039 -0.000020535 0.000034488 -0.000016166 0.000008018 0.000008073 -0.000008995 -0.000012086 -0.000003857 0.000024068 -0.000006557 0.000000071 0.000020117 -0.000001849 -0.000001439 0.000004306 -0.000002052 -0.000012164 -0.000017664 0.000015961 0.000011076 -0.000065322 0.000000688 0.000005278 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-0.000016777 0.000001759 0.000014803 0.000002655 -0.000006241 0.000023280 -0.000002392 -0.000009355 228.1586999999999 AuxInfo=1/0/N:12,13,11,9,8,7,18,17,14,15,16,6,10,5,4,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,17.1/rA:40OO1OCCC3CCCC3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s4;s4;s5;s5;s6;s10;s2s14s15;s1;s3s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292268 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,11,9,8,7,18,17,14,15,16,6,10,5,4,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,17.1/rA:40OO1OCCC3CCCC3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s4;s4;s5;s5;s6;s10;s2s14s15;s1;s3s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4805.inp" -scrdir="/scratch/" chk=000292268-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 000292268 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 16 16 16 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 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 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 (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| 0.000370 0.000075 0.041621 0.012583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.182386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.7241209611 224 520 224 68 68 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:12,13,11,9,8,7,18,17,14,15,16,6,10,5,4,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,17.1/rA:40OO1OCCC3CCCC3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s4;s4;s5;s5;s6;s10;s2s14s15;s1;s3s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841263 0.000000 2.894826 7.285404 0.000000 2.416499 4.262701 4.986710 0.000000 5.056527 4.943705 7.619112 2.671379 0.000000 3.777978 3.668056 6.465093 1.545643 1.551219 0.000000 2.798707 5.512569 5.129649 1.570046 3.050804 2.554152 0.000000 5.147532 6.027199 7.595969 3.025659 1.564932 2.543333 2.535842 0.000000 4.292646 6.451670 6.407103 2.587301 2.604411 2.957288 1.540386 1.540502 0.000000 1.397701 3.629354 4.188456 1.531560 3.984715 2.551191 2.527152 4.378766 3.911550 0.000000 2.923320 5.090276 4.718321 1.574817 3.349308 2.567332 2.575656 3.844668 3.192839 2.460772 0.000000 5.752770 5.794358 7.973880 3.379464 1.564138 2.580791 3.903669 2.563992 3.234517 4.783664 3.315259 0.000000 6.266961 5.008376 8.974606 3.990231 1.554179 2.568265 4.379447 2.510894 3.915609 5.061989 4.793523 2.499675 0.000000 4.220803 2.406905 6.960159 2.527776 2.538713 1.369212 3.698085 3.698621 4.277671 2.830098 3.497669 3.505089 2.857066 0.000000 2.442356 2.403008 4.985698 2.573208 4.469375 2.924153 3.716950 5.143568 5.002656 1.369410 3.462343 5.341342 5.211095 2.510612 0.000000 3.773982 1.278706 6.385704 2.986854 3.937135 2.521756 4.250660 4.927708 5.219991 2.461084 3.909291 4.836295 4.306682 1.479939 1.468407 0.000000 1.482190 5.137818 2.478876 3.808697 6.408482 5.022589 4.223333 6.557993 5.741993 2.475413 4.232871 7.134912 7.506328 5.175352 2.874080 4.342466 0.000000 2.397628 6.660941 1.464416 4.783733 7.423593 6.175179 4.845906 7.349627 6.280907 3.720080 4.981884 8.055075 8.646065 6.530708 4.360923 5.823386 1.526491 0.000000 2.984111 5.367203 5.482422 2.189894 3.425849 2.863810 1.108304 2.792307 2.170672 2.690263 3.518369 4.589099 4.471650 3.755448 3.663984 4.185048 4.216030 4.903440 0.000000 2.477262 6.183117 4.295388 2.189285 4.064391 3.499356 1.104136 3.503133 2.193764 2.773449 2.722453 4.701964 5.455330 4.589223 4.105828 4.924943 3.836814 4.138851 1.778000 0.000000 6.182727 6.967797 8.506763 4.038476 2.182702 3.491906 3.502347 1.108004 2.189926 5.449964 4.627940 2.690157 2.773270 4.597849 6.216592 5.917756 7.615927 8.342704 3.802213 4.355881 0.000000 5.292349 5.916902 7.882930 3.416255 2.184651 2.864356 2.792787 1.109585 2.167312 4.511930 4.554999 3.500889 2.627008 3.767942 5.140587 4.895879 6.598360 7.433678 2.590321 3.800231 1.780771 0.000000 4.603075 6.930151 6.392801 2.889071 2.912349 3.358072 2.190207 2.190155 1.107209 4.302746 2.905987 2.969723 4.340934 4.727201 5.454459 5.688972 6.075746 6.518085 3.094741 2.522623 2.516506 3.092265 0.000000 4.862891 7.345025 6.771607 3.536013 3.550607 3.971747 2.171161 2.178207 1.107041 4.691953 4.165543 4.201757 4.680181 5.237310 5.817867 6.124463 6.240648 6.594775 2.478376 2.521527 2.525349 2.476181 1.769340 0.000000 3.461457 4.661380 5.160102 2.219033 3.628207 2.749476 3.537769 4.491655 4.121237 2.789650 1.103486 3.401856 4.891474 3.328034 3.402349 3.632727 4.561606 5.463520 4.373346 3.777551 5.239594 5.198428 3.821770 5.155257 0.000000 2.487427 5.654810 3.711907 2.199869 4.368380 3.509484 2.869002 4.647302 3.701801 2.583632 1.103979 4.365899 5.833779 4.362119 3.709440 4.496810 3.673972 4.166661 3.785859 2.576297 5.440504 5.293776 3.386135 4.502665 1.793859 0.000000 3.843624 5.934552 5.442681 2.230541 3.171557 2.924508 2.771873 3.512697 2.830682 3.439887 1.099719 2.776730 4.678648 4.057570 4.469510 4.753766 5.213873 5.815940 3.834795 2.941999 4.079893 4.415069 2.210715 3.781826 1.787937 1.782321 0.000000 6.788310 6.651599 9.000848 4.400652 2.191442 3.518671 4.715802 2.874528 3.767235 5.829624 4.374199 1.106189 2.600500 4.359577 6.367558 5.767387 8.190582 9.082895 5.331488 5.530013 2.564847 3.766665 3.488672 4.564732 4.481147 5.392129 3.718748 0.000000 5.930259 5.379451 8.103111 3.657686 2.212877 2.762554 4.545276 3.528017 4.155261 4.865550 3.408615 1.104830 2.852450 3.334524 5.213924 4.564738 7.208077 8.227218 5.228186 5.307634 3.753929 4.361105 3.872575 5.186081 3.129918 4.482278 3.060577 1.788815 0.000000 5.458838 6.338944 7.391009 3.252590 2.240633 2.974713 3.623909 2.772227 2.901245 4.714404 2.814091 1.101664 3.482482 4.097556 5.498871 5.272151 6.878902 7.628344 4.504583 4.211900 2.894108 3.841697 2.294877 3.842645 3.080250 3.740341 1.992162 1.778956 1.786240 0.000000 6.217458 4.697487 9.042299 4.166844 2.214736 2.783120 4.452812 2.827008 4.200983 5.006563 5.257636 3.488144 1.104652 2.804513 5.017213 4.089825 7.352643 8.537564 4.270275 5.556358 3.255967 2.490412 4.854210 4.848962 5.411775 6.224318 5.306917 3.670095 3.830492 4.386644 0.000000 6.686520 4.731982 9.357923 4.437612 2.220380 2.924291 5.129081 3.496368 4.792495 5.390633 5.058454 2.698723 1.104882 2.839286 5.339491 4.231431 7.850573 9.078917 5.292373 6.172092 3.737095 3.702360 5.082598 5.650810 4.911100 6.139828 5.003662 2.801468 2.614890 3.780371 1.792084 0.000000 7.123339 6.105921 9.764454 4.804483 2.181821 3.512457 4.951039 2.657172 4.163266 5.999764 5.505560 2.762446 1.105811 3.953673 6.259701 5.406969 8.423738 9.480274 5.065675 6.000050 2.460717 2.806308 4.519424 4.767954 5.681082 6.537047 5.198436 2.410132 3.297273 3.698388 1.789129 1.780686 0.000000 5.309270 2.591781 8.047536 3.540185 2.761892 2.153819 4.594980 4.051893 4.938178 3.917639 4.420023 3.661477 2.471541 1.093775 3.463890 2.167830 6.222296 7.603673 4.594902 5.558534 4.787057 4.052098 5.387766 5.870176 4.154353 5.357272 4.840816 4.312725 3.385306 4.478794 2.372170 2.156963 3.554575 0.000000 2.761098 2.633531 4.873082 3.578543 5.558026 4.015176 4.604435 6.192660 5.981300 2.171826 4.339487 6.419672 6.238968 3.486524 1.093742 2.187004 2.587078 4.107965 4.460505 4.838935 7.277362 6.124811 6.439876 6.730626 4.225794 4.390465 5.397729 7.451756 6.242797 6.552482 5.970139 6.324413 7.299860 4.334319 0.000000 2.120334 4.868468 2.705708 4.135331 6.693132 5.233114 4.877995 7.072530 6.350552 2.756782 4.315913 7.281231 7.756003 5.216266 2.830253 4.226979 1.107065 2.183480 4.993307 4.571649 8.124435 7.197197 6.578453 6.977381 4.381828 3.773794 5.365703 8.372317 7.187997 7.051082 7.668227 7.951250 8.728280 6.224950 2.356468 0.000000 2.127715 4.901529 3.443334 4.194677 6.614259 5.208478 4.521913 6.728573 6.060926 2.775626 4.938989 7.538141 7.546285 5.191172 2.845841 4.241876 1.108150 2.191909 4.240479 4.291732 7.818102 6.587533 6.566495 6.499338 5.262287 4.545867 5.920398 8.561356 7.635581 7.411962 7.232061 7.914720 8.483724 6.169544 2.365587 1.811833 0.000000 2.619699 7.096046 2.134990 4.838867 7.363289 6.244093 4.544452 7.060931 5.919279 3.959284 5.211982 8.091665 8.585679 6.730466 4.757252 6.176356 2.167386 1.109998 4.482046 3.761126 8.019950 7.065483 6.244758 6.058904 5.873223 4.445929 5.928930 9.058759 8.407015 7.649205 8.427004 9.141727 9.343746 7.796151 4.637831 3.096544 2.531825 0.000000 3.369619 7.161098 2.054647 5.784035 8.421117 7.112475 5.900076 8.386237 7.356539 4.593465 5.993971 9.080857 9.585759 7.335842 5.006936 6.470994 2.162391 1.102874 5.874521 5.222503 9.397675 8.415734 7.617984 7.652032 6.381658 5.179364 6.865909 10.122316 9.201364 8.684645 9.421740 9.981257 10.454870 8.382962 4.533198 2.541359 2.519877 1.799807 0.000000 2.493352 7.023830 0.991457 4.263356 6.830080 5.774711 4.380270 6.788668 5.565064 3.714822 3.864299 7.101558 8.242196 6.406519 4.700055 6.016935 2.624339 2.003599 4.879885 3.524917 7.656713 7.163038 5.468403 5.966211 4.396858 2.820852 4.509846 8.108537 7.271527 6.466472 8.388930 8.644624 8.985469 7.493135 4.805297 2.911151 3.660198 2.427334 2.875912 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:12,13,11,9,8,7,18,17,14,15,16,6,10,5,4,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,17.1/rA:40OO1OCCC3CCCC3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s1s4;s4;s5;s5;s6;s10;s2s14s15;s1;s3s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6263285 0.2805878 0.2178271 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= 11628 NPrTT= 58414 LenC2= 10629 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.968714154701 -808.621576553460 0.347137601241 -809.020090403383 -0.398513849922 -809.155380522837 -0.135290119455 -809.310300271067 -0.154919748230 -809.369117407782 -0.058817136715 -809.372824584187 -0.003707176405 -809.374920167206 -0.002095583020 -809.375037072975 -0.000116905768 -809.375058956226 -0.000021883252 -809.375061134748 -0.000002178522 -809.375179037504 -0.000117902756 -809.375179772606 -0.000000735102 -809.375179707324 0.000000065282 -809.375179827440 -0.000000120116 -809.375179833624 -0.000000006184 -809.375179835528 -0.000000001904 -809.375179835794 -0.000000000266 -809.375179835840 -0.000000000046 -809.375179835861 -0.000000000021 -809.375179836 20 8.052792513187e+02 -4.689332284847e+03 1.672953732732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.94D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.34D+02 2.67D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.81D-01 6.79D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.83D-04 1.33D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.29D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.78D-12 7.36D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 8.72D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.532 0.372 193.534 3.737 -1.827 123.991 284.592 17.242 439.432 5.702 -7.186 208.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3520.400S 2018-04-10T05:41:08.000+02:00 -18.81800 -18.76795 -18.72803 -9.98493 -9.97190 -9.97028 -9.96158 -9.94633 -9.93043 -9.93012 -9.90665 -9.90395 -9.90318 -9.90212 -9.90128 -9.89942 -9.89304 -9.88854 -0.99388 -0.93565 -0.91852 -0.79695 -0.75007 -0.72314 -0.70702 -0.68662 -0.66778 -0.62410 -0.62064 -0.60564 -0.59110 -0.55167 -0.54484 -0.52535 -0.48406 -0.47377 -0.46575 -0.45802 -0.44242 -0.43136 -0.42041 -0.41190 -0.39600 -0.39039 -0.38563 -0.38339 -0.38156 -0.37221 -0.35952 -0.35137 -0.34797 -0.34127 -0.33580 -0.33289 -0.32859 -0.31780 -0.31656 -0.30988 -0.30364 -0.29468 -0.28862 -0.28789 -0.27729 -0.26992 -0.23024 -0.22626 -0.21532 -0.18302 -0.08618 -0.03169 0.01393 0.05330 0.05868 0.06862 0.07895 0.08299 0.08909 0.09418 0.10067 0.10756 0.11291 0.11668 0.11826 0.12385 0.12782 0.13223 0.13662 0.14364 0.14825 0.15540 0.15907 0.16545 0.16917 0.17069 0.17180 0.17867 0.18206 0.18739 0.19237 0.19483 0.20108 0.20622 0.21075 0.21938 0.22099 0.22820 0.23754 0.25412 0.25681 0.26854 0.27470 0.28407 0.28832 0.29996 0.30413 0.30991 0.31574 0.32015 0.32393 0.32830 0.33588 0.34410 0.35348 0.36442 0.36762 0.37362 0.38386 0.39266 0.39798 0.40545 0.40742 0.41579 0.42192 0.43021 0.43327 0.44790 0.45621 0.46647 0.46751 0.48703 0.48989 0.51069 0.52197 0.53996 0.54867 0.55855 0.56463 0.57392 0.60027 0.60771 0.63910 0.64374 0.64690 0.66557 0.67181 0.70004 0.71919 0.74049 0.78288 0.79362 0.81314 0.81782 0.83841 0.85342 0.86164 0.87291 0.88375 0.90823 0.91699 0.93545 0.94015 0.96143 0.96906 0.97668 0.98972 1.00095 1.01017 1.03962 1.06201 1.07144 1.07277 1.08975 1.09529 1.10069 1.11616 1.13290 1.13750 1.14693 1.17233 1.17739 1.17955 1.20980 1.23442 1.24857 1.26708 1.27771 1.31051 1.32078 1.35816 1.40861 1.45609 1.47941 1.49878 1.62194 1.71907 1.81526 22.35215 22.46628 22.53142 22.54811 22.57840 22.58577 22.60445 22.61662 22.63817 22.66187 22.68191 22.69616 22.70594 22.76857 22.78645 41.46619 41.54834 41.58959 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 O O O 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 -0.293915 -0.259351 -0.436362 0.015692 0.154956 0.494645 -0.442612 -0.427121 -0.457630 0.450963 -0.739144 -0.723194 -0.762282 -0.612675 -0.600308 0.170169 -0.266936 -0.342484 0.214531 0.230855 0.206009 0.207946 0.199721 0.219786 0.238517 0.231341 0.225037 0.220309 0.227565 0.211749 0.231419 0.219383 0.219241 0.273929 0.275305 0.237138 0.214565 0.205197 0.220182 0.347864 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 O O O C C C C C C C C C C C C C C C -0.293915 -0.259351 -0.088498 0.015692 0.154956 0.494645 0.002775 -0.013166 -0.038124 0.450963 -0.044249 -0.063571 -0.092240 -0.338746 -0.325003 0.170169 0.184767 0.082895 0.00000 3.25314453e-01 -1.85207752e+00 -4.96119465e-01 1.96531713e+02 3.72466634e-01 1.93534107e+02 3.73650445e+00 -1.82689538e+00 1.23990923e+02 -14.8445 -0.0004 -0.0003 0.0006 3.1890 16.0229 27.0201 51.2695 57.8597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4550 51.2108 57.6987 92.3440 117.8428 131.8410 143.0587 155.3043 189.2691 208.9270 227.2514 248.0053 262.2833 270.2961 284.2019 289.5865 307.3235 321.6586 339.0263 349.9680 367.4951 405.1387 413.8592 429.1084 453.8328 484.3436 511.3006 522.6306 588.9966 632.6529 642.5705 667.3401 686.1263 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