Gaussian 09 GINC-KIMIK2026 CBGUSER 000276576 EM64L-G09RevD.01 21-Mar-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5533.inp" -scrdir="/scratch/" chk=000276576.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 000276576 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 11 13 11 4 5 6 7 5 8 11 15 16 9 17 18 10 19 20 21 22 23 12 24 25 12 26 27 28 29 14 30 31 32 33 34 1.381 1.4613 1.2097 1.5541 1.5176 1.5202 1.5215 1.5258 1.5078 1.5 1.0908 1.0866 1.5355 1.1088 1.1073 1.5349 1.1101 1.1081 1.097 1.0985 1.1012 1.5347 1.1056 1.1075 1.5347 1.1077 1.1056 1.1056 1.1068 1.5152 1.1049 1.105 1.0962 1.0967 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 5 6 3 3 5 5 8 3 3 4 4 15 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 21 21 22 6 6 6 12 12 24 7 7 7 12 12 26 1 1 2 9 9 9 10 10 28 1 1 1 14 14 30 13 13 13 32 32 33 1 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 7 6 7 7 8 11 8 11 11 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 2 4 4 10 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 117.9117 118.3886 118.267 119.6411 118.8136 112.6063 121.4221 118.1635 119.9404 119.8969 110.214 119.5996 120.282 118.7416 118.9424 110.3594 110.8426 109.0195 111.1318 110.1146 109.7465 105.8655 110.8539 110.8378 109.2436 109.6179 110.1356 106.041 112.2276 111.0726 110.9637 107.335 107.6392 107.3792 111.3004 109.7927 109.5215 110.1029 109.7164 106.2792 111.3806 109.4591 109.7762 109.7429 110.1003 106.2482 121.0317 110.7891 128.1779 110.827 110.0223 109.8682 110.0291 109.8624 106.1246 109.9369 108.6241 100.9239 112.4787 113.2835 110.9062 111.4149 111.7326 110.9429 107.8209 107.3698 107.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 8 8 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 4 14 30 31 8 11 8 11 15 16 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 15 16 15 16 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 -0.7976 179.5937 -78.9727 44.4924 161.1431 1.1466 -140.7003 143.0247 1.1778 143.8608 1.1999 -1.0012 -143.6622 -161.0163 77.6204 -38.6908 -91.8214 146.8153 30.5041 55.0678 -66.2956 177.3932 161.0761 39.1098 -77.3795 92.2292 -29.7371 -146.2265 -54.9602 -176.9265 66.5841 -139.1028 0.0715 3.1857 142.36 29.6566 149.816 -90.8158 -40.2284 79.931 -160.7008 174.1801 -65.6606 53.7077 -70.8648 109.5617 -2.2952 178.1313 143.3134 -36.26 -55.0807 -177.2472 66.4139 65.6359 -56.5307 -172.8695 -178.2095 59.6239 -56.7149 54.8767 -66.6614 177.0825 177.5535 56.0153 -60.2407 -66.1422 172.3196 56.0635 55.6742 177.5876 -65.9259 177.6611 -60.4255 56.061 -65.7068 56.2066 172.6931 -55.6046 -177.5139 65.999 65.7684 -56.141 -172.6281 -177.623 60.4676 -56.0194 -173.6488 -52.97 66.7829 65.1706 -174.1506 -54.3977 -61.5905 59.0882 178.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7327 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.59D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00297 0.00521 0.00542 0.00563 0.00637 0.00913 0.01515 0.01916 0.02011 0.02112 0.02202 0.02887 0.03059 0.03801 0.03910 0.03939 0.04173 0.04562 0.04805 0.04820 0.05110 0.05125 0.05279 0.05557 0.05578 0.05636 0.05706 0.05828 0.05846 0.05859 0.06440 0.07547 0.07982 0.08011 0.08068 0.08096 0.08107 0.08882 0.09435 0.10502 0.11736 0.12014 0.12052 0.12691 0.13820 0.15129 0.15651 0.15962 0.15986 0.16009 0.16049 0.16157 0.17545 0.17921 0.19021 0.21271 0.22318 0.22601 0.23862 0.25607 0.27130 0.27521 0.27881 0.28037 0.28796 0.29066 0.29638 0.30163 0.30284 0.30903 0.31704 0.32565 0.32750 0.32804 0.32852 0.32881 0.32925 0.32972 0.33068 0.33069 0.33096 0.33154 0.33264 0.33545 0.33695 0.33818 0.33948 0.34155 0.34351 0.34618 0.34957 0.36244 0.40086 0.50906 0.86419 RFO step: Lambda=-3.96397441D-08. 1 2 0.00075876 0.00000073 0.00000069 0.00000010 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 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 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 2.65835 2.82376 2.37626 2.99155 2.88774 2.90191 2.90064 2.92255 2.89174 2.83692 2.06599 2.07157 2.93168 2.09767 2.08736 2.92913 2.08354 2.09927 2.08227 2.08807 2.08577 2.92150 2.09264 2.09639 2.92110 2.09632 2.09269 2.09247 2.09767 2.89532 2.08666 2.08273 2.09026 2.08648 2.08366 2.02660 2.06711 2.10052 2.07250 2.08167 1.94748 2.09428 2.07714 2.09557 2.08529 1.93675 2.06631 2.06400 2.04387 2.02511 2.00491 1.93218 1.90646 1.94631 1.90496 1.90556 1.86687 1.93637 1.93166 1.89920 1.91994 1.90132 1.87391 1.94782 1.92249 1.93930 1.88071 1.89784 1.87318 1.94634 1.91265 1.90304 1.92750 1.90470 1.86775 1.94477 1.90440 1.91327 1.90659 1.92675 1.86624 2.12610 1.98425 2.17235 1.93182 1.92458 1.90637 1.92735 1.90703 1.86534 1.94390 1.89178 1.80587 1.93757 1.95578 1.92400 1.91332 1.93932 1.93167 1.88711 1.88792 1.90324 -0.03637 3.13720 -1.46781 0.66864 2.71120 -0.00854 -2.49433 2.49261 0.00683 2.52507 -0.03084 0.04606 -2.50984 -2.74982 1.43525 -0.62449 -1.54689 2.63818 0.57845 0.97957 -1.11855 3.10490 2.76206 0.62560 -1.42956 1.54280 -0.59366 -2.64882 -0.98005 -3.11651 1.11152 -2.47431 -0.01550 0.02750 2.48631 0.70231 2.79060 -1.41916 -0.49581 1.59247 -2.61729 -3.04712 -0.95884 1.11458 -1.04001 2.13454 0.14749 -2.96114 2.70273 -0.40590 -0.97254 -3.11222 1.13193 1.12647 -1.01321 -3.05225 -3.12164 1.02187 -1.01717 0.97010 -1.13664 3.10819 3.11335 1.00661 -1.03175 -1.12020 3.05625 1.01789 0.96409 3.10198 -1.13630 3.09523 -1.05007 0.99484 -1.13940 0.99849 3.04340 -0.96131 -3.09757 1.13869 1.14414 -0.99212 -3.03905 -3.09163 1.05529 -0.99163 -3.06392 -0.97907 1.13818 1.10942 -3.08892 -0.97166 -1.05030 1.03455 -3.13138 -0.00006 0.00004 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00157 0.00157 0.00157 0.00162 0.00161 0.00162 0.00047 0.00059 0.00043 0.00055 0.00035 0.00048 -0.00012 -0.00003 -0.00007 -0.00022 -0.00013 -0.00017 -0.00026 -0.00017 -0.00021 0.00004 -0.00005 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 0.00001 -0.00004 -0.00007 0.00000 -0.00005 -0.00008 -0.00001 -0.00005 -0.00009 0.00003 0.00006 0.00009 0.00005 0.00008 0.00011 0.00006 0.00009 0.00012 -0.00007 0.00000 -0.00005 -0.00021 -0.00014 -0.00019 -0.00026 -0.00019 -0.00024 -0.00020 0.00012 -0.00004 0.00031 0.00006 -0.00013 -0.00006 -0.00008 -0.00009 -0.00014 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00009 0.00014 0.00011 0.00004 -0.00016 -0.00004 -0.00021 -0.00023 -0.00001 0.00015 0.00018 -0.00003 -0.00018 0.00004 -0.00019 0.00018 -0.00012 -0.00001 0.00018 -0.00006 0.00010 -0.00010 -0.00018 0.00014 0.00009 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-0.00009 -0.00015 0.00006 0.00006 0.00013 0.00003 0.00004 0.00011 0.00002 0.00003 0.00010 -0.00021 -0.00009 -0.00016 -0.00016 -0.00004 -0.00011 -0.00040 -0.00027 -0.00035 2.65815 2.82388 2.37622 2.99186 2.88781 2.90177 2.90058 2.92248 2.89165 2.83679 2.06597 2.07154 2.93172 2.09768 2.08734 2.92920 2.08353 2.09926 2.08227 2.08806 2.08577 2.92148 2.09263 2.09638 2.92109 2.09632 2.09269 2.09247 2.09767 2.89530 2.08665 2.08270 2.09023 2.08646 2.08367 2.02669 2.06725 2.10063 2.07254 2.08151 1.94744 2.09407 2.07691 2.09556 2.08545 1.93694 2.06628 2.06382 2.04391 2.02492 2.00509 1.93206 1.90645 1.94649 1.90490 1.90567 1.86678 1.93619 1.93180 1.89929 1.91992 1.90129 1.87391 1.94778 1.92258 1.93940 1.88062 1.89784 1.87310 1.94625 1.91273 1.90305 1.92744 1.90477 1.86776 1.94472 1.90437 1.91336 1.90667 1.92668 1.86623 2.12619 1.98420 2.17231 1.93191 1.92455 1.90638 1.92730 1.90704 1.86530 1.94382 1.89174 1.80573 1.93763 1.95586 1.92409 1.91348 1.93935 1.93158 1.88710 1.88784 1.90321 -0.03626 3.13724 -1.46816 0.66830 2.71089 -0.00867 -2.49410 2.49283 0.00740 2.52484 -0.03106 0.04610 -2.50979 -2.74897 1.43626 -0.62346 -1.54609 2.63913 0.57942 0.98006 -1.11789 3.10557 2.76122 0.62482 -1.43048 1.54212 -0.59428 -2.64958 -0.98050 -3.11691 1.11098 -2.47458 -0.01566 0.02785 2.48677 0.70513 2.79334 -1.41639 -0.49288 1.59533 -2.61440 -3.04477 -0.95656 1.11689 -1.04067 2.13380 0.14677 -2.96194 2.70252 -0.40619 -0.97268 -3.11227 1.13182 1.12621 -1.01339 -3.05249 -3.12199 1.02160 -1.01750 0.97020 -1.13657 3.10824 3.11349 1.00671 -1.03166 -1.12008 3.05633 1.01795 0.96401 3.10188 -1.13646 3.09514 -1.05018 0.99467 -1.13947 0.99839 3.04325 -0.96125 -3.09751 1.13882 1.14417 -0.99209 -3.03894 -3.09161 1.05532 -0.99153 -3.06413 -0.97916 1.13802 1.10926 -3.08895 -0.97177 -1.05070 1.03427 -3.13173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.004849 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117367e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 11 13 11 4 5 6 7 5 8 11 15 16 9 17 18 10 19 20 21 22 23 12 24 25 12 26 27 28 29 14 30 31 32 33 34 1.4067 1.4943 1.2575 1.5831 1.5281 1.5356 1.535 1.5465 1.5302 1.5012 1.0933 1.0962 1.5514 1.11 1.1046 1.55 1.1026 1.1109 1.1019 1.105 1.1037 1.546 1.1074 1.1094 1.5458 1.1093 1.1074 1.1073 1.11 1.5321 1.1042 1.1021 1.1061 1.1041 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 4 4 5 5 6 3 3 5 5 8 3 3 4 4 15 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 21 21 22 6 6 6 12 12 24 7 7 7 12 12 26 1 1 2 9 9 9 10 10 28 1 1 1 14 14 30 13 13 13 32 32 33 1 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 7 6 7 7 8 11 8 11 11 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 2 4 4 10 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 116.1154 118.4365 120.3509 118.7454 119.2712 111.5826 119.9934 119.0116 120.0674 119.4784 110.9679 118.3909 118.2587 117.1051 116.0302 114.8731 110.7059 109.2318 111.5153 109.1464 109.1806 106.964 110.946 110.676 108.8159 110.0045 108.9376 107.3671 111.6016 110.1506 111.1136 107.7567 108.738 107.3251 111.5173 109.5868 109.0359 110.4378 109.1312 107.0145 111.427 109.1143 109.6223 109.2398 110.3947 106.9278 121.8163 113.6893 124.4667 110.685 110.2703 109.2268 110.4293 109.2646 106.8759 111.3774 108.3909 103.4689 111.0143 112.0578 110.2368 109.625 111.1147 110.6766 108.1232 108.1696 109.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 8 8 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 4 14 30 31 8 11 8 11 15 16 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 15 16 15 16 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 -2.0838 179.7485 -84.0992 38.3104 155.3405 -0.4896 -142.9146 142.8162 0.3912 144.6759 -1.7668 2.6391 -143.8035 -157.5532 82.2336 -35.7805 -88.6303 151.1565 33.1425 56.1251 -64.0882 177.8978 158.2541 35.8441 -81.9079 88.3958 -34.0143 -151.7662 -56.1528 -178.5628 63.6852 -141.7672 -0.8879 1.5757 142.455 40.2396 159.8894 -81.3121 -28.4078 91.2421 -149.9595 -174.5874 -54.9375 63.8609 -59.5883 122.3001 8.4505 -169.661 154.8549 -23.2566 -55.7224 -178.3169 64.8546 64.5419 -58.0526 -174.8812 -178.8567 58.5488 -58.2798 55.5824 -65.1247 178.086 178.3816 57.6746 -59.1147 -64.183 175.11 58.3206 55.2382 177.7301 -65.105 177.3435 -60.1647 57.0002 -65.2828 57.209 174.3739 -55.0788 -177.4779 65.242 65.5546 -56.8445 -174.1246 -177.1372 60.4637 -56.8164 -175.5496 -56.0966 65.2131 63.5652 -176.9818 -55.6721 -60.1778 59.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256746 0.000000 3.130931 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85931 0.94569 0.89174 1.07771 1.19894 1.16810 0.26568 0.40526 0.32833 1.13243 0.85923 0.97107 0.83417 1.19567 1.08983 1.13283 0.35992 0.37570 0.26172 1.17428 0.81399 0.73387 0.46707 0.85163 0.87095 0.88342 -0.09306 -0.12401 0.00063 1.17416 0.81399 0.72612 0.49577 0.86131 0.89903 0.89015 0.00971 0.01207 -0.02004 1.17419 0.81428 0.73151 0.62842 0.91984 0.92233 0.85945 0.21956 0.22919 0.13612 1.17426 0.81415 0.72294 0.65566 0.85987 0.91686 0.89860 0.07288 0.20342 0.17235 1.17425 0.81412 0.72101 0.66910 0.91237 0.86131 0.90637 0.16265 0.09647 0.18091 1.17418 0.81427 0.72362 0.72529 0.93181 0.89025 0.91399 0.21189 0.19142 0.20288 1.17428 0.81422 0.72276 0.62820 0.89244 0.86986 0.90120 0.15615 0.08342 0.17426 1.17428 0.81422 0.72254 0.62732 0.85939 0.91202 0.89268 0.05603 0.19228 0.17112 1.17455 0.81371 0.80444 0.25237 0.88322 0.77420 0.81901 0.09091 0.14350 0.07533 1.17428 0.81426 0.72339 0.62132 0.88245 0.87071 0.91032 0.11654 0.09826 0.18646 1.17441 0.81419 0.75181 0.58819 0.74242 0.86934 0.97837 0.08825 0.06927 0.18246 1.17419 0.81437 0.72779 0.67098 0.92941 0.86754 0.93807 0.21757 0.11633 0.23001 0.51099 0.23325 0.51644 0.25188 0.51281 0.28152 0.51640 0.29455 0.51278 0.26382 0.51309 0.28639 0.51543 0.27352 0.51261 0.26138 0.50948 0.24495 0.51600 0.28294 0.51371 0.28158 0.51371 0.28126 0.51614 0.28415 0.51625 0.27865 0.51453 0.28955 0.51122 0.26185 0.51586 0.26867 0.51124 0.26779 0.51223 0.26607 0.50871 0.23299 0.7032 -0.5261 -1.6951 1.9090 -81.1679 -82.8913 -90.6946 3.9659 5.7442 -0.1481 3.7500 2.0267 -5.7767 3.9659 5.7442 -0.1481 -15.6011 -31.4547 3.0317 1.8757 -21.5443 -10.1716 16.0911 -14.4803 6.1959 0.2032 -2569.0462 -1026.6582 -516.5101 9.7952 169.0231 -21.1070 -139.2515 151.0442 -149.4743 -610.1448 -559.1193 -258.5642 -46.6688 36.8441 -3.4112 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 0 176.12719999999996 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329223 0.000000 3.131004 3.661892 0.000000 2.435079 2.443682 1.583061 0.000000 2.834729 3.804973 1.528127 1.546548 0.000000 4.635962 4.745968 1.535623 2.679443 2.636359 0.000000 3.104787 4.029701 1.534953 2.705146 2.642913 2.539352 0.000000 3.723836 2.831021 2.696240 1.530243 2.665495 3.079392 4.008151 0.000000 5.575557 6.107582 2.539597 3.978936 3.428567 1.551376 2.974916 4.556982 0.000000 4.385116 5.568644 2.541605 3.997705 3.436373 2.979146 1.550028 5.231336 2.543186 0.000000 1.406740 1.257463 2.658002 1.501236 2.632594 3.953681 3.086778 2.497894 5.189576 4.563695 0.000000 5.575070 6.353178 2.981224 4.560172 4.062705 2.560516 2.557854 5.454904 1.545990 1.545781 5.438659 0.000000 1.494268 2.741414 4.534171 3.807289 4.325245 6.016202 4.238018 4.923272 6.948455 5.479941 2.462177 6.772852 0.000000 2.499864 3.302379 4.919828 4.528780 5.143483 6.298828 4.203643 5.681504 7.136580 5.375638 3.224888 6.675535 1.532138 0.000000 2.443293 4.049889 2.262559 2.264465 1.093275 3.551793 2.824256 3.553792 4.102436 3.493753 2.803524 4.447308 3.838381 4.741469 0.000000 3.827944 4.590341 2.263431 2.254224 1.096226 2.811778 3.555090 2.814880 3.475473 4.103751 3.517446 4.437665 5.298681 6.207823 1.845304 0.000000 5.006724 4.719615 2.171012 3.113118 3.507568 1.110041 2.812278 3.319049 2.183710 3.385239 4.169694 2.834494 6.253938 6.332601 4.400013 3.805278 0.000000 5.080758 4.984947 2.196002 2.816635 2.775690 1.104585 3.507362 2.725333 2.180112 3.982845 4.257703 3.509171 6.505116 6.976811 3.823512 2.561550 1.779832 0.000000 2.319082 3.729043 2.183304 2.840200 2.774508 3.499133 1.102560 4.310514 3.977500 2.188036 2.744481 3.511969 3.303571 3.289794 2.569981 3.822797 3.817739 4.353461 0.000000 3.582592 3.972904 2.165658 3.133784 3.510589 2.802824 1.110887 4.218147 3.373662 2.180437 3.328926 2.825701 4.505736 4.171037 3.816249 4.398533 2.618478 3.817355 1.783509 0.000000 4.559073 3.921818 2.867572 2.190281 2.788723 2.778857 4.348416 1.101892 4.140741 5.325413 3.462737 5.291847 5.867829 6.631028 3.813295 2.544571 3.160371 2.065237 4.830209 4.637962 0.000000 3.861715 2.855262 3.595706 2.174289 3.184467 4.131662 4.854648 1.104957 5.557699 6.115915 2.713597 6.462320 4.905214 5.870942 3.887416 3.240888 4.423807 3.701425 4.967525 5.124860 1.782621 0.000000 4.170827 2.726088 3.147627 2.185565 3.541475 3.331331 4.250142 1.103739 4.881279 5.550270 2.798201 5.673905 5.199149 5.728220 4.415626 3.809488 3.192892 3.094835 4.623479 4.167053 1.792706 1.779195 0.000000 6.599211 6.912752 3.496679 4.822350 4.386622 2.187439 3.979780 5.137502 1.107377 3.508557 6.091030 2.193625 7.970676 8.122880 5.140192 4.278061 2.501844 2.502923 5.025021 4.197974 4.567989 6.157788 5.351533 0.000000 5.635826 6.449026 2.813476 4.138796 3.197141 2.181769 3.383893 4.775043 1.109360 2.819954 5.404923 2.178285 7.060215 7.424739 3.752030 3.025213 3.094517 2.493672 4.209264 4.055457 4.275637 5.653030 5.318086 1.782106 0.000000 4.411082 5.923195 2.819757 4.161762 3.210513 3.393116 2.181582 5.450809 2.823828 1.109326 4.785237 2.179486 5.557960 5.677093 3.048785 3.760148 4.069454 4.219768 2.501374 3.093164 5.476366 6.227824 5.965383 3.836733 2.647244 0.000000 4.818784 6.080890 3.498004 4.847588 4.396960 3.982392 2.186735 6.138952 3.508206 1.107406 5.159788 2.192913 5.678269 5.310925 4.301404 5.144339 4.208053 5.029259 2.517495 2.500095 6.329970 7.004747 6.369551 4.357694 3.833985 1.781104 0.000000 6.472748 7.415135 3.984285 5.565844 4.884414 3.521496 3.520343 6.467010 2.191416 2.193264 6.454917 1.107286 7.646977 7.530104 5.163329 5.151557 3.844988 4.348627 4.356229 3.838760 6.222813 7.454136 6.736828 2.539375 2.501381 2.502984 2.542876 0.000000 5.926196 6.395234 3.396661 4.888148 4.719785 2.839211 2.838204 5.668189 2.180028 2.180335 5.653059 1.110037 7.019887 6.730254 5.182574 5.172989 2.661800 3.834730 3.838404 2.653378 5.576011 6.729224 5.671201 2.504482 3.091867 3.092868 2.503064 1.780981 0.000000 2.119731 2.421417 5.059554 4.033317 4.791915 6.469890 4.995784 4.853648 7.567094 6.351496 2.584017 7.540411 1.104212 2.186344 4.446128 5.672352 6.646560 6.828694 4.180402 5.171522 5.875566 4.636934 5.050492 8.539821 7.705356 6.466033 6.626972 8.474456 7.738259 0.000000 2.052976 3.738186 5.098619 4.461800 4.653398 6.627144 4.769167 5.646961 7.414678 5.812630 3.289811 7.204329 1.102134 2.197826 3.937950 5.566876 6.997702 7.102677 3.743269 5.208466 6.512880 5.561099 6.068568 8.481438 7.383864 5.701423 5.967884 7.980776 7.575035 1.809944 0.000000 3.450591 4.104371 6.023957 5.571511 6.189011 7.402354 5.282519 6.657854 8.230610 6.388706 4.199332 7.716637 2.170099 1.106116 5.724296 7.238024 7.410046 8.071900 4.348431 5.212387 7.643142 6.752197 6.670448 9.216566 8.510545 6.666398 6.227449 8.537951 7.744646 2.545586 2.537981 0.000000 2.742558 3.993647 4.732212 4.692364 5.051157 6.089120 3.738594 6.010742 6.707795 4.676132 3.631362 6.057547 2.187537 1.104117 4.568702 6.139329 6.168368 6.883021 2.771492 3.769661 6.853076 6.344338 6.119754 7.714282 6.977879 4.964581 4.456843 6.816557 6.144763 3.106989 2.553919 1.789512 0.000000 2.806891 2.829368 4.733666 4.320334 5.204889 5.966076 4.075088 5.304061 6.923345 5.377337 3.036057 6.504693 2.180881 1.102625 5.030421 6.258267 5.823165 6.643076 3.382470 3.783355 6.282950 5.572549 5.151055 7.828103 7.357111 5.862537 5.354044 7.436581 6.403023 2.509565 3.109486 1.788830 1.797074 0.000000 1.0675594 0.4547852 0.3596690 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7304 LenP2D= 24465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.69D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.509428973681 -618.550606355218 -0.041177381536 -618.781908667539 -0.231302312321 -617.932613142470 0.849295525068 -618.782729538155 -0.850116395684 -618.878111621708 -0.095382083554 -618.879213754597 -0.001102132889 -618.879420468332 -0.000206713735 -618.879446497814 -0.000026029482 -618.879348513105 0.000097984709 -618.879348678918 -0.000000165813 -618.879348721571 -0.000000042653 -618.879348812717 -0.000000091146 -618.879348836116 -0.000000023399 -618.879348836614 -0.000000000498 -618.879348836635 -0.000000000021 -618.879348836650 -0.000000000015 -618.879348837 17 6.163173317231e+02 -3.391237894467e+03 1.181307796701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76643544e-01 -2.06983661e-01 -6.66891155e-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 8 8 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 0.005503903 0.004548179 -0.019330953 -0.024884168 -0.004823780 0.066211525 -0.000292286 -0.002405250 0.003761066 -0.006659415 0.004584054 0.003747483 -0.003218251 0.000424957 -0.014315646 0.001161401 0.006725159 0.004854463 -0.008591963 -0.005033238 -0.002355210 0.004639013 0.005271169 0.009306551 0.006942232 0.002110383 0.000244677 -0.000258599 -0.006527644 -0.002799386 0.028364293 0.007556458 -0.052507535 0.005167103 -0.003470117 -0.003653254 -0.005879206 0.002488580 -0.006592370 -0.000424024 -0.008168086 0.006765938 -0.002391734 -0.004465839 0.001412003 0.005664185 0.007027764 0.004243283 0.001199757 -0.001989602 0.000491675 0.000618609 -0.001290648 -0.001332826 0.003770651 0.001717938 0.001071085 0.002296735 -0.000938606 0.001646639 0.002521588 0.001953670 -0.000846685 -0.003551677 0.002991336 -0.001224386 -0.000636823 -0.000753608 0.002266282 0.001212272 0.000442620 0.000814260 -0.001165707 -0.000141829 -0.001272238 0.000349904 0.001511321 -0.000539119 -0.000291521 -0.001524545 -0.000028136 0.001145389 -0.000453375 -0.000936769 -0.000913571 -0.000012214 0.002247129 -0.001914229 -0.002064943 -0.000145910 -0.005658825 -0.003449425 0.003130164 -0.005878308 -0.002234333 -0.001045018 0.002360656 -0.000952059 -0.005123165 -0.000307386 0.001345557 0.001834384 0.066211525 0.010102669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.888200795767 -618.888229767545 -0.000028971778 -618.888229790444 -0.000000022899 -618.888229859679 -0.000000069235 -618.888229954675 -0.000000094996 -618.888229962075 -0.000000007400 -618.888229962234 -0.000000000160 -618.888229962250 -0.000000000015 -618.888229962260 -0.000000000010 -618.888229962 9 6.156980908038e+02 -3.364493814364e+03 1.168363148043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794748 -18.746639 -10.016552 -9.951111 -9.924482 -9.919721 -9.895666 -9.892873 -9.890850 -9.889459 -9.886960 -9.886827 -9.886116 -9.883053 -0.993656 -0.915802 -0.799422 -0.730890 -0.694191 -0.666738 -0.653015 -0.621370 -0.599204 -0.549637 -0.537450 -0.521646 -0.483834 -0.472190 -0.448430 -0.424268 -0.411103 -0.406402 -0.393659 -0.383859 -0.375489 -0.372406 -0.361272 -0.359619 -0.346626 -0.339040 -0.337496 -0.328070 -0.327293 -0.314799 -0.313250 -0.292421 -0.291566 -0.285114 -0.275651 -0.256189 -0.249859 -0.244182 -0.225007 -0.212814 -0.039826 0.056291 0.079864 0.082708 0.090366 0.099428 0.102282 0.105237 0.111081 0.118102 0.120142 0.125931 0.137265 0.142379 0.146129 0.156586 0.158380 0.164374 0.169609 0.177609 0.185187 0.190076 0.193700 0.194348 0.201405 0.205850 0.208732 0.217114 0.220998 0.226735 0.240515 0.243692 0.248622 0.252249 0.260062 0.261808 0.266095 0.279469 0.284233 0.292888 0.298574 0.309679 0.322079 0.323572 0.339860 0.354363 0.359029 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3.016085 2.845678 2.836882 2.873232 2.581840 2.634952 2.695388 2.617167 2.752339 2.633249 2.780075 2.669770 2.744346 2.678449 2.699193 2.793442 2.843572 2.822447 2.929251 2.849700 3.005250 2.838522 2.968522 2.994134 5.065607 5.392387 57.421380 57.406276 57.417124 57.412652 57.401039 57.390056 57.398770 57.403397 57.363499 57.387557 57.377827 57.391201 105.848966 105.839826 6.156980908038D+02 PT2497.600S 2018-03-21T11:02:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 -0.273108 -0.212568 0.421228 0.137730 -0.634883 -0.490988 -0.498548 -0.779595 -0.416788 -0.421892 0.168761 -0.397999 -0.258726 -0.686253 0.255767 0.231679 0.205670 0.189050 0.223391 0.200516 0.211053 0.226016 0.245573 0.201060 0.204712 0.205030 0.199710 0.205101 0.195925 0.226933 0.215473 0.220967 0.221699 0.258305 0.00000 -9.91972 -9.89567 -9.89287 -9.89085 -9.88946 -9.88696 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174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79475 -18.74664 -10.01655 -9.95111 -9.92448 -9.91972 -9.89567 -9.89287 -9.89085 -9.88946 -9.88696 -9.88683 -9.88612 -9.88305 -0.99366 -0.91580 -0.79942 -0.73089 -0.69419 -0.66674 -0.65301 -0.62137 -0.59920 -0.54964 -0.53745 -0.52165 -0.48383 -0.47219 -0.44843 -0.42427 -0.41110 -0.40640 -0.39366 -0.38386 -0.37549 -0.37241 -0.36127 -0.35962 -0.34663 -0.33904 -0.33750 -0.32807 -0.32729 -0.31480 -0.31325 -0.29242 -0.29157 -0.28511 -0.27565 -0.25619 -0.24986 -0.24418 -0.22501 -0.21281 -0.03983 0.05629 0.07986 0.08271 0.09037 0.09943 0.10228 0.10524 0.11108 0.11810 0.12014 0.12593 0.13727 0.14238 0.14613 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-0.08027 -0.12433 -0.00489 -0.01129 -0.00688 -0.03240 -0.03539 0.00071 0.02954 0.02063 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 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85927 0.94855 0.90894 1.07604 1.18333 1.15384 0.28904 0.39680 0.34550 1.13252 0.85917 0.97393 0.85684 1.18421 1.10386 1.09130 0.36034 0.40130 0.28728 1.17434 0.81403 0.73246 0.48691 0.83871 0.86479 0.87661 -0.07643 -0.12534 0.00368 1.17423 0.81400 0.72478 0.52444 0.84549 0.89034 0.88434 0.00701 0.03518 -0.00193 1.17424 0.81429 0.73237 0.63617 0.91240 0.91716 0.85140 0.23102 0.21756 0.13437 1.17429 0.81416 0.72321 0.66317 0.85111 0.91872 0.89357 0.07290 0.20830 0.16714 1.17427 0.81414 0.72114 0.67475 0.91507 0.85351 0.90220 0.16522 0.10156 0.17692 1.17422 0.81428 0.72441 0.72452 0.92874 0.88290 0.90561 0.20695 0.19356 0.19079 1.17430 0.81423 0.72251 0.63512 0.88708 0.86702 0.89726 0.15231 0.08983 0.17050 1.17430 0.81423 0.72260 0.63235 0.85298 0.91106 0.88822 0.05453 0.19070 0.17012 1.17466 0.81376 0.80409 0.27714 0.88148 0.75457 0.79518 0.08206 0.15002 0.06420 1.17431 0.81427 0.72319 0.62752 0.87937 0.86638 0.90708 0.11695 0.10096 0.18062 1.17444 0.81419 0.75030 0.60280 0.72194 0.87751 0.97346 0.09349 0.07611 0.17578 1.17423 0.81439 0.72765 0.67567 0.92453 0.86340 0.92938 0.21293 0.12076 0.22429 0.50979 0.23000 0.51250 0.25892 0.51227 0.28461 0.51711 0.29170 0.51348 0.25164 0.51205 0.29553 0.51355 0.28494 0.50918 0.26163 0.50837 0.25344 0.51503 0.28548 0.51312 0.28455 0.51310 0.28408 0.51514 0.28627 0.51520 0.28037 0.51333 0.29583 0.51006 0.25427 0.51635 0.26555 0.50732 0.27621 0.50926 0.27073 0.50819 0.23908 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 O O 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 -0.293723 -0.250768 0.410232 0.102113 -0.620980 -0.486554 -0.498770 -0.745984 -0.410154 -0.411080 0.202825 -0.390654 -0.260038 -0.667233 0.260216 0.228581 0.203124 0.191190 0.234878 0.192415 0.201505 0.229192 0.238188 0.199488 0.202331 0.202811 0.198593 0.204431 0.190842 0.235665 0.218102 0.216465 0.220010 0.252739 0.00000 3.71875396e-01 -3.35338451e-01 -6.60091061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9452 -0.8523 -1.6778 2.1059 -81.5099 -83.2505 -90.4065 5.6220 6.4031 -1.0813 3.5458 1.8051 -5.3509 5.6220 6.4031 -1.0813 -14.2465 -34.4016 9.3676 4.0317 -28.0749 -12.4540 16.5841 -17.6313 6.0387 2.8682 -2667.2482 -1054.8651 -518.6531 28.1956 190.5954 -22.0471 -146.2356 156.3811 -160.1136 -635.6726 -580.7323 -267.4841 -56.4898 43.3255 1.1164 0 -618.88823 2.763E-9 2.149E-5 2.6361812,1.3420824,-3.9782636,4.1798041,4.7605849,-0.8039548 C01 [X(C12H20O2)] 0.3718754 -0.3353385 -0.6600911 @ 0.000064072 0.000042318 0.000055085 0.000032583 0.000011248 -0.000021324 0.000067740 -0.000037456 0.000027362 -0.000064723 0.000074103 0.000004949 -0.000015136 -0.000012588 -0.000035851 -0.000030183 0.000003152 -0.000021971 -0.000018573 0.000024766 0.000019826 0.000010672 -0.000032647 -0.000040357 0.000010394 -0.000006835 -0.000018389 0.000015482 -0.000005970 -0.000013034 -0.000038188 -0.000041039 -0.000030987 -0.000023234 0.000008629 0.000017401 -0.000053206 -0.000023365 0.000003080 -0.000011592 0.000014386 -0.000021301 0.000003049 -0.000003432 0.000001499 0.000009093 -0.000004802 0.000017410 0.000004901 0.000000034 -0.000001491 0.000008318 -0.000009208 0.000010825 -0.000001385 -0.000010027 0.000004716 0.000002931 -0.000000775 -0.000000671 -0.000004276 0.000010933 -0.000007142 0.000001655 0.000012631 0.000002940 0.000007154 0.000009876 -0.000000566 0.000002913 -0.000008027 -0.000006951 0.000000995 -0.000002572 -0.000000316 -0.000009342 -0.000008200 0.000002125 0.000005687 -0.000004895 0.000003091 -0.000001064 -0.000007628 -0.000000711 0.000003496 -0.000004005 0.000001872 0.000003827 0.000004814 0.000001819 0.000010201 0.000004021 0.000005833 0.000007794 -0.000002095 0.000019259 -0.000002584 -0.000000683 0.000011028 0.000000526 0.000005334 0.000010941 176.12719999999996 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000276576 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6261.inp" -scrdir="/scratch/" chk=000276576-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 000276576 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 16 16 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 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 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 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 (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| 0.000301 0.000065 0.107299 0.029731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.5443270713 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329222 0.000000 3.131004 3.661892 0.000000 2.435079 2.443682 1.583061 0.000000 2.834729 3.804973 1.528127 1.546547 0.000000 4.635963 4.745968 1.535623 2.679443 2.636358 0.000000 3.104787 4.029702 1.534954 2.705146 2.642913 2.539353 0.000000 3.723836 2.831021 2.696240 1.530243 2.665495 3.079391 4.008151 0.000000 5.575557 6.107583 2.539598 3.978936 3.428567 1.551377 2.974917 4.556982 0.000000 4.385117 5.568644 2.541605 3.997704 3.436372 2.979146 1.550028 5.231336 2.543187 0.000000 1.406740 1.257463 2.658003 1.501236 2.632593 3.953681 3.086778 2.497894 5.189576 4.563695 0.000000 5.575070 6.353178 2.981223 4.560172 4.062704 2.560517 2.557854 5.454904 1.545990 1.545781 5.438659 0.000000 1.494269 2.741414 4.534172 3.807290 4.325246 6.016202 4.238018 4.923272 6.948456 5.479942 2.462178 6.772853 0.000000 2.499864 3.302379 4.919829 4.528780 5.143483 6.298827 4.203643 5.681504 7.136581 5.375638 3.224888 6.675535 1.532138 0.000000 2.443293 4.049889 2.262560 2.264465 1.093276 3.551793 2.824256 3.553792 4.102437 3.493753 2.803524 4.447308 3.838381 4.741469 0.000000 3.827944 4.590341 2.263431 2.254224 1.096227 2.811778 3.555090 2.814881 3.475473 4.103751 3.517446 4.437665 5.298681 6.207823 1.845304 0.000000 5.006725 4.719616 2.171012 3.113118 3.507568 1.110041 2.812279 3.319049 2.183710 3.385239 4.169695 2.834494 6.253939 6.332602 4.400013 3.805279 0.000000 5.080758 4.984947 2.196001 2.816635 2.775689 1.104585 3.507363 2.725333 2.180112 3.982845 4.257703 3.509171 6.505116 6.976811 3.823512 2.561550 1.779832 0.000000 2.319083 3.729044 2.183305 2.840200 2.774508 3.499133 1.102559 4.310515 3.977501 2.188036 2.744482 3.511968 3.303572 3.289794 2.569981 3.822797 3.817740 4.353461 0.000000 3.582593 3.972904 2.165659 3.133784 3.510589 2.802824 1.110887 4.218147 3.373663 2.180438 3.328926 2.825701 4.505736 4.171036 3.816249 4.398533 2.618478 3.817356 1.783509 0.000000 4.559073 3.921819 2.867572 2.190282 2.788723 2.778856 4.348416 1.101892 4.140741 5.325413 3.462737 5.291847 5.867829 6.631028 3.813295 2.544571 3.160371 2.065237 4.830210 4.637962 0.000000 3.861715 2.855262 3.595706 2.174288 3.184466 4.131661 4.854647 1.104957 5.557699 6.115914 2.713596 6.462320 4.905214 5.870942 3.887415 3.240887 4.423807 3.701424 4.967525 5.124860 1.782621 0.000000 4.170827 2.726089 3.147627 2.185565 3.541475 3.331330 4.250142 1.103739 4.881279 5.550270 2.798201 5.673905 5.199149 5.728219 4.415626 3.809488 3.192893 3.094835 4.623479 4.167053 1.792706 1.779195 0.000000 6.599212 6.912753 3.496679 4.822350 4.386622 2.187440 3.979781 5.137502 1.107377 3.508557 6.091031 2.193625 7.970677 8.122881 5.140192 4.278061 2.501844 2.502923 5.025022 4.197975 4.567989 6.157788 5.351533 0.000000 5.635827 6.449026 2.813476 4.138796 3.197141 2.181770 3.383893 4.775043 1.109360 2.819954 5.404923 2.178285 7.060216 7.424739 3.752031 3.025213 3.094517 2.493672 4.209264 4.055458 4.275637 5.653029 5.318086 1.782107 0.000000 4.411083 5.923195 2.819756 4.161761 3.210512 3.393116 2.181581 5.450808 2.823828 1.109326 4.785237 2.179486 5.557960 5.677093 3.048785 3.760147 4.069454 4.219768 2.501374 3.093163 5.476366 6.227823 5.965382 3.836733 2.647243 0.000000 4.818785 6.080890 3.498004 4.847587 4.396959 3.982392 2.186734 6.138952 3.508206 1.107406 5.159788 2.192912 5.678270 5.310926 4.301404 5.144339 4.208053 5.029259 2.517495 2.500095 6.329970 7.004747 6.369551 4.357694 3.833984 1.781104 0.000000 6.472749 7.415136 3.984285 5.565844 4.884413 3.521496 3.520343 6.467010 2.191417 2.193264 6.454917 1.107286 7.646978 7.530104 5.163330 5.151556 3.844988 4.348626 4.356229 3.838761 6.222813 7.454135 6.736827 2.539374 2.501380 2.502984 2.542876 0.000000 5.926198 6.395235 3.396662 4.888148 4.719785 2.839212 2.838205 5.668189 2.180029 2.180335 5.653060 1.110036 7.019888 6.730255 5.182575 5.172989 2.661801 3.834730 3.838404 2.653379 5.576011 6.729224 5.671201 2.504483 3.091867 3.092868 2.503064 1.780981 0.000000 2.119731 2.421417 5.059554 4.033317 4.791915 6.469889 4.995784 4.853649 7.567094 6.351496 2.584017 7.540411 1.104212 2.186344 4.446127 5.672352 6.646561 6.828694 4.180402 5.171522 5.875566 4.636934 5.050492 8.539821 7.705356 6.466033 6.626973 8.474456 7.738260 0.000000 2.052975 3.738186 5.098619 4.461799 4.653398 6.627144 4.769166 5.646961 7.414678 5.812630 3.289811 7.204329 1.102134 2.197826 3.937949 5.566876 6.997702 7.102677 3.743269 5.208466 6.512880 5.561099 6.068567 8.481438 7.383864 5.701423 5.967884 7.980776 7.575036 1.809944 0.000000 3.450591 4.104371 6.023957 5.571511 6.189010 7.402354 5.282518 6.657854 8.230611 6.388706 4.199332 7.716636 2.170097 1.106115 5.724295 7.238023 7.410046 8.071900 4.348431 5.212387 7.643141 6.752197 6.670447 9.216566 8.510545 6.666398 6.227449 8.537951 7.744646 2.545586 2.537981 0.000000 2.742559 3.993647 4.732213 4.692364 5.051158 6.089120 3.738594 6.010743 6.707796 4.676133 3.631362 6.057548 2.187537 1.104117 4.568703 6.139330 6.168368 6.883022 2.771492 3.769661 6.853077 6.344338 6.119754 7.714283 6.977880 4.964581 4.456844 6.816559 6.144764 3.106989 2.553919 1.789512 0.000000 2.806891 2.829368 4.733667 4.320334 5.204889 5.966076 4.075088 5.304061 6.923346 5.377337 3.036057 6.504693 2.180880 1.102624 5.030421 6.258267 5.823166 6.643076 3.382470 3.783355 6.282950 5.572549 5.151055 7.828104 7.357112 5.862537 5.354045 7.436582 6.403024 2.509565 3.109485 1.788829 1.797074 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,8,13,12,9,10,6,7,5,11,4,3,2,1/E:(5,6)(7,8)/CRV:10.3,13.1/rA:34OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s6;s7;s1s2s4;s9s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0675594 0.4547852 0.3596690 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= 7750 NPrTT= 38580 LenC2= 7304 LenP2D= 24465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.69D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.524733496431 -618.646764956941 -0.122031460510 -618.725985567055 -0.079220610114 -618.027867243398 0.698118323657 -618.823542169106 -0.795674925708 -618.876162998638 -0.052620829532 -618.887317037422 -0.011154038785 -618.887813293774 -0.000496256352 -618.887856068502 -0.000042774728 -618.888198592084 -0.000342523582 -618.888198655251 -0.000000063167 -618.888199013369 -0.000000358118 -618.888199339061 -0.000000325692 -618.888199397955 -0.000000058894 -618.888199399481 -0.000000001526 -618.888199399728 -0.000000000248 -618.888199399763 -0.000000000035 -618.888199399746 0.000000000017 -618.888199400 18 6.156982458229e+02 -3.364493968368e+03 1.168363196074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.55D+02 6.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 3.11D+01 1.55D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 4.69D-02 1.65D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.53D-05 3.16D-04. 47 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 6.77D-10 1.67D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 2.72D-14 1.72D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 5.27D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.796 -0.141 131.772 -1.931 -2.866 109.570 229.551 6.353 205.176 -14.287 -16.924 207.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1992S 2018-03-21T11:11:09.000+01:00 -18.79473 -18.74664 -10.01655 -9.95111 -9.92448 -9.91973 -9.89567 -9.89287 -9.89085 -9.88947 -9.88696 -9.88683 -9.88612 -9.88305 -0.99365 -0.91580 -0.79942 -0.73089 -0.69419 -0.66674 -0.65301 -0.62137 -0.59920 -0.54964 -0.53745 -0.52165 -0.48383 -0.47219 -0.44843 -0.42426 -0.41110 -0.40640 -0.39366 -0.38386 -0.37549 -0.37241 -0.36127 -0.35962 -0.34662 -0.33904 -0.33750 -0.32807 -0.32729 -0.31480 -0.31325 -0.29242 -0.29157 -0.28511 -0.27565 -0.25619 -0.24986 -0.24418 -0.22501 -0.21282 -0.03983 0.05630 0.07986 0.08270 0.09036 0.09943 0.10228 0.10524 0.11108 0.11811 0.12014 0.12592 0.13727 0.14238 0.14614 0.15659 0.15838 0.16439 0.16961 0.17760 0.18519 0.19007 0.19370 0.19435 0.20141 0.20585 0.20873 0.21712 0.22099 0.22673 0.24054 0.24369 0.24863 0.25225 0.26007 0.26181 0.26610 0.27947 0.28423 0.29288 0.29857 0.30968 0.32207 0.32359 0.33984 0.35436 0.35902 0.36872 0.38023 0.38321 0.39826 0.41163 0.41718 0.42571 0.43498 0.45002 0.46088 0.46929 0.47428 0.49273 0.50173 0.50480 0.51944 0.52581 0.54091 0.55751 0.57807 0.61643 0.63776 0.67547 0.70785 0.72833 0.74412 0.77397 0.80656 0.83064 0.85006 0.87328 0.87927 0.89632 0.90763 0.92217 0.95183 0.96503 0.98854 1.00276 1.02160 1.03923 1.04575 1.06404 1.08438 1.09605 1.09923 1.11627 1.13104 1.14278 1.14569 1.15384 1.17569 1.21038 1.22083 1.23723 1.25173 1.25411 1.30118 1.32266 1.35628 1.37812 1.44331 1.49068 1.69448 1.77077 22.37694 22.49620 22.52470 22.57564 22.61169 22.61955 22.63419 22.63642 22.67772 22.69140 22.70507 22.71201 41.52496 41.57435 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 O O 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 -0.293760 -0.250791 0.409860 0.102415 -0.620927 -0.486189 -0.498858 -0.745981 -0.410362 -0.410925 0.202917 -0.390698 -0.259978 -0.667287 0.260172 0.228565 0.203056 0.191124 0.234889 0.192454 0.201474 0.229176 0.238186 0.199511 0.202378 0.202773 0.198572 0.204451 0.190854 0.235632 0.218075 0.216479 0.220022 0.252722 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 O O C C C C C C C C C C C C -0.293760 -0.250791 0.409860 0.102415 -0.132191 -0.092010 -0.071515 -0.077145 -0.008472 -0.009581 0.202917 0.004608 0.193729 0.021937 0.00000 -4.36185544e-01 -5.64726425e-01 4.21042376e-01 1.55796422e+02 -1.40513595e-01 1.31771990e+02 -1.93149951e+00 -2.86592027e+00 1.09570092e+02 -11.3812 -4.6533 -0.0005 -0.0005 -0.0004 11.1930 32.1128 56.2226 73.5832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3626 56.1868 73.5584 92.1790 102.9086 126.3763 153.5967 198.2906 216.1893 240.1223 255.0188 287.4713 302.2147 335.8306 366.5088 390.5237 414.0307 446.1800 453.9892 477.3334 497.9909 582.9901 668.9646 723.4292 739.0317 788.5582 792.4886 816.2590 829.9646 839.3456 856.9110 883.5424 900.3422 924.7455 932.5728 960.9233 979.9630 1014.2107 1023.1810 1047.5499 1071.0830 1074.6674 1084.7350 1095.6456 1098.8565 1104.2804 1147.0923 1150.0452 1158.2269 1233.3636 1237.8453 1254.6135 1268.6547 1278.7571 1301.0244 1323.6942 1330.2867 1334.3850 1339.1777 1341.8228 1355.1661 1385.9910 1387.6231 1398.1454 1446.5544 1454.7280 1457.2373 1459.8434 1462.3198 1463.8744 1468.0216 1469.3294 1476.5346 1478.3530 1485.5709 1610.0482 2961.8464 2965.3193 2968.9418 2970.8792 2971.2010 2990.8668 2994.9107 3026.4480 3026.8221 3029.8458 3039.7345 3051.0751 3072.2679 3081.3549 3083.6651 3085.7397 3090.9121 3105.0196 3116.1905 3195.4362 3.0523 3.4823 3.9407 2.4950 2.6796 1.3876 2.8742 1.6685 2.1066 1.7835 2.5874 2.0302 2.6911 3.3214 2.8121 2.0887 2.4828 2.5651 2.6553 3.4951 2.2590 3.7561 2.8538 3.2350 5.3491 1.4744 1.9420 1.8217 3.4312 2.7036 1.6138 1.5871 2.2808 1.6959 1.3731 1.4840 2.5098 2.7997 1.7152 1.5933 1.7212 1.7023 2.1674 1.7887 1.8651 1.5248 1.4234 1.9210 2.0880 2.2776 1.7177 1.3315 1.4516 1.1152 1.9485 1.5502 1.3743 1.8041 1.4839 1.4841 1.3247 1.7342 1.2754 1.2550 1.2262 1.0966 1.0889 1.0856 1.0511 1.0821 1.0835 1.0697 1.0748 1.0838 1.0564 9.1715 1.0681 1.0614 1.0668 1.0606 1.0617 1.0361 1.0369 1.0668 1.0881 1.1004 1.1018 1.0979 1.0936 1.0984 1.0979 1.0584 1.1028 1.0989 1.1054 1.1137 0.0016 0.0065 0.0126 0.0125 0.0167 0.0131 0.0400 0.0387 0.0580 0.0606 0.0991 0.0989 0.1448 0.2207 0.2226 0.1877 0.2508 0.3009 0.3224 0.4692 0.3301 0.7522 0.7524 0.9975 1.7213 0.5402 0.7186 0.7151 1.3925 1.1222 0.6982 0.7300 1.0893 0.8545 0.7036 0.8073 1.4201 1.6968 1.0579 1.0301 1.1634 1.1584 1.5026 1.2651 1.3269 1.0955 1.1035 1.4969 1.6503 2.0413 1.5507 1.2349 1.3765 1.0744 1.9432 1.6003 1.4329 1.8927 1.5680 1.5744 1.4333 1.9628 1.4469 1.4454 1.5118 1.3673 1.3624 1.3632 1.3243 1.3663 1.3758 1.3607 1.3806 1.3956 1.3736 14.0077 5.5205 5.4990 5.5404 5.5152 5.5223 5.4604 5.4799 5.7569 5.8732 5.9517 5.9981 6.0215 6.0817 6.1448 6.1512 5.9375 6.2076 6.2424 6.3244 6.7001 0.2757 1.5978 0.8946 0.1223 0.0655 0.2577 2.5745 2.8060 0.6671 1.1646 0.2795 0.3353 1.3923 14.4893 1.0485 1.1720 0.6622 1.3139 4.4538 5.7996 1.6558 0.6419 2.4996 9.1435 3.9482 0.3651 37.1328 9.5198 5.6500 1.3165 3.5309 3.7736 9.5211 2.0068 5.8525 9.1830 21.9037 40.6713 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