Gaussian 09 GINC-KIMIK2029 CBGUSER 000202014 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.16319999999996 2 1 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4853.inp" -scrdir="/scratch/" chk=000202014.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 000202014 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 3 4 5 9 11 13 14 6 17 18 7 19 20 10 21 22 8 23 24 8 25 26 27 28 29 30 31 11 32 33 12 15 34 16 35 36 37 38 16 39 40 1.5446 1.5374 1.5373 1.5109 1.3877 1.3821 1.482 1.5308 1.1143 1.1161 1.5321 1.116 1.1132 1.5366 1.118 1.1194 1.5283 1.1174 1.1103 1.5286 1.1097 1.1167 1.1149 1.1102 1.1149 1.1033 1.1047 1.5086 1.1141 1.1216 1.4027 1.3993 1.0987 1.394 1.1088 1.1065 1.1115 1.1146 1.3991 1.1029 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 11 11 13 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 10 10 21 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 1 1 1 29 29 30 5 5 5 11 11 32 2 2 10 11 11 15 2 2 16 2 2 2 36 36 37 12 12 16 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 13 14 14 6 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 11 32 33 32 33 33 10 12 12 15 34 34 16 35 35 36 37 38 37 38 38 16 39 39 15 40 40 109.4645 107.3583 109.6397 109.8722 110.5167 109.931 120.5074 121.5864 117.8993 111.9647 109.3343 108.6544 110.1081 109.3449 107.3111 112.0022 108.511 109.5119 109.2265 110.0287 107.4399 114.3184 108.5623 108.1918 109.6763 110.0369 105.6841 111.9005 108.5823 111.4641 109.7915 110.6374 104.156 111.7784 111.4872 108.6765 110.6328 109.7326 104.2397 111.2053 109.7988 110.7533 109.8111 110.7866 104.2655 110.9024 112.6175 112.2062 105.8701 106.0753 108.7705 111.366 110.7176 110.9497 112.1399 107.9788 103.3863 121.3951 118.7873 119.7977 121.2471 119.6068 119.1385 120.9048 118.3059 120.789 112.1309 111.5723 112.0917 109.309 105.8274 105.5437 118.8696 120.5943 120.5352 119.6833 119.5328 120.7831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 13 13 14 14 11 11 14 14 11 11 11 13 13 13 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 32 32 33 33 2 2 10 10 11 11 34 34 2 2 35 35 12 12 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 29 30 31 29 30 31 29 30 31 10 12 10 12 16 35 16 35 36 37 38 36 37 38 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 11 32 33 11 32 33 11 32 33 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 2 12 2 12 2 12 15 34 15 34 16 39 16 39 15 40 15 40 13 40 13 40 55.3504 177.6513 -65.5228 174.573 -63.1261 53.6998 -66.0361 56.2647 173.0906 -55.5467 65.1062 -177.8962 -173.2057 -52.5529 64.4447 65.3089 -174.0382 -57.0406 177.529 54.742 -59.4959 -63.5103 173.7027 59.4648 58.325 -64.4621 -178.6999 54.8955 173.3343 -63.5327 -65.8558 52.583 175.716 172.6936 -68.8675 54.2655 178.2018 -0.1759 -0.827 -179.2047 0.254 -179.5432 179.3179 -0.4793 -55.6295 67.3705 -174.5 125.3173 -111.6827 6.4468 -55.3447 -176.6876 69.1435 -177.2031 61.4541 -52.7148 65.1277 -56.2152 -170.3841 55.7669 -68.641 177.0216 -64.4699 171.1222 56.7848 177.8215 53.4136 -60.9238 166.7844 -67.7212 46.474 -71.0351 54.4593 168.6545 44.8141 170.3086 -75.4963 53.852 175.5907 -69.7964 174.4943 -63.767 50.8459 -71.0955 50.6433 165.2562 -53.956 -175.6876 69.6734 70.928 -50.8036 -165.4426 -174.5972 63.6712 -50.9678 104.9908 -76.6476 -19.7093 158.6523 -132.9633 45.3982 0.0548 179.0476 -178.3494 0.6434 -0.0091 179.6632 -179.0065 0.6658 -0.2053 -179.8894 179.5869 -0.0973 0.0822 179.7624 -179.5903 0.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10440 NPrTT= 51768 LenC2= 9489 LenP2D= 30838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.72D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00233 0.00326 0.00430 0.00501 0.00590 0.00650 0.00684 0.01388 0.01497 0.01870 0.01920 0.02054 0.02059 0.02078 0.02099 0.02112 0.02138 0.02165 0.03651 0.03722 0.04026 0.04211 0.04266 0.04554 0.04693 0.04760 0.04771 0.05001 0.05368 0.05509 0.05662 0.05683 0.05703 0.05849 0.06370 0.06809 0.07293 0.07489 0.08045 0.08223 0.08286 0.08319 0.08397 0.08597 0.08924 0.09095 0.09364 0.12096 0.12211 0.12361 0.12657 0.13448 0.14697 0.15316 0.15976 0.15998 0.15999 0.16000 0.16001 0.16014 0.16107 0.16202 0.16250 0.16577 0.20494 0.21799 0.22001 0.22594 0.24507 0.24747 0.25004 0.25163 0.26114 0.27875 0.28098 0.28472 0.29136 0.29197 0.29790 0.30778 0.31477 0.31658 0.31735 0.31831 0.31852 0.31897 0.31933 0.32011 0.32083 0.32119 0.32146 0.32191 0.32306 0.32393 0.32485 0.32564 0.32616 0.32633 0.32696 0.32999 0.33045 0.33168 0.33279 0.33400 0.33790 0.34106 0.35504 0.41959 0.43183 0.45648 0.46658 0.47490 0.48321 RFO step: Lambda=-7.15637432D-07. 1 2 3 0.00184033 0.00000399 0.00000000 0.00000304 0.00000015 0.00000015 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 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.96346 2.94310 2.91878 2.88271 2.62931 2.60975 2.83598 2.90169 2.08681 2.08857 2.90569 2.08935 2.08430 2.94231 2.08833 2.08606 2.91796 2.08953 2.08978 2.91864 2.09016 2.08929 2.08368 2.09330 2.07332 2.07894 2.08184 2.88143 2.08150 2.08516 2.66477 2.66852 2.06700 2.64597 2.06352 2.07934 2.08303 2.07645 2.66974 2.06701 2.06459 1.89633 1.85860 1.91567 1.92753 1.93570 1.92817 2.11272 2.11565 2.05430 1.97635 1.85578 1.84142 1.95656 1.92594 1.90237 1.97160 1.84246 1.87145 1.92518 1.94063 1.90884 2.01429 1.85345 1.85365 1.93308 1.92089 1.88223 1.95239 1.85969 1.94239 1.92574 1.93574 1.84328 1.95127 1.93628 1.86271 1.93647 1.92731 1.84552 1.93197 1.91806 1.91858 1.91821 1.91692 1.85875 1.91021 1.91848 1.90349 1.89728 1.90306 1.93118 1.94028 1.93447 1.92008 1.93680 1.86205 1.86736 2.11289 2.06500 2.10520 2.11785 2.07100 2.09409 2.11938 2.03542 2.12837 1.92802 1.92150 1.90371 1.92704 1.88765 1.89515 2.07541 2.10292 2.10480 2.07599 2.08067 2.12649 0.93233 3.08846 -1.17577 3.00870 -1.11836 0.90059 -1.18702 0.96910 2.98805 -0.93918 1.16594 -3.08326 -2.97171 -0.86659 1.16740 1.16787 -3.01020 -0.97622 3.07631 0.92727 -1.07333 -1.15102 2.98313 0.98252 0.99698 -1.15206 3.13052 0.94211 3.02467 -1.13846 -1.15345 0.92911 3.04917 2.98649 -1.21413 0.90592 3.12406 -0.00282 0.01739 -3.10949 0.00546 -3.13135 3.11332 -0.02349 -0.91908 1.21377 -2.99161 2.25631 -1.89403 0.18377 -0.96056 -3.06645 1.21564 -3.06027 1.11702 -0.88407 1.09899 -1.00691 -3.00800 0.97949 -1.19224 3.08859 -1.07779 3.03366 1.03131 3.08458 0.91285 -1.08951 3.00606 -1.11431 0.94737 -1.17084 0.99198 3.05365 0.90889 3.07171 -1.14981 0.94692 3.06899 -1.17388 3.01394 -1.14718 0.89314 -1.23297 0.88910 2.92942 -0.95574 -3.07772 1.16603 1.21588 -0.90610 -2.94553 -3.02686 1.13435 -0.90508 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0.00097 0.00072 -0.00191 -0.00222 -0.00259 -0.00290 -0.00212 -0.00243 0.00014 0.00051 0.00044 0.00081 -0.00009 -0.00007 -0.00046 -0.00044 0.00009 0.00005 0.00009 0.00006 -0.00003 0.00000 -0.00004 -0.00001 2.96284 2.94284 2.91953 2.88263 2.62970 2.60976 2.83537 2.90181 2.08674 2.08856 2.90595 2.08928 2.08429 2.94208 2.08826 2.08597 2.91803 2.08944 2.08972 2.91861 2.09007 2.08919 2.08356 2.09329 2.07321 2.07888 2.08180 2.88160 2.08150 2.08509 2.66468 2.66863 2.06696 2.64593 2.06349 2.07922 2.08306 2.07636 2.66982 2.06696 2.06451 1.89587 1.85849 1.91569 1.92803 1.93549 1.92842 2.11258 2.11575 2.05432 1.97626 1.85591 1.84142 1.95649 1.92592 1.90244 1.97161 1.84251 1.87164 1.92536 1.94019 1.90887 2.01477 1.85310 1.85329 1.93354 1.92059 1.88225 1.95201 1.85937 1.94222 1.92596 1.93596 1.84373 1.95154 1.93597 1.86229 1.93642 1.92746 1.84587 1.93192 1.91820 1.91839 1.91811 1.91684 1.85904 1.91010 1.91816 1.90344 1.89731 1.90339 1.93129 1.94086 1.93503 1.91989 1.93616 1.86155 1.86749 2.11266 2.06495 2.10547 2.11793 2.07076 2.09426 2.11957 2.03501 2.12859 1.92820 1.92159 1.90385 1.92649 1.88769 1.89525 2.07541 2.10289 2.10483 2.07591 2.08066 2.12659 0.93388 3.08995 -1.17415 3.01053 -1.11659 0.90249 -1.18494 0.97112 2.99021 -0.93966 1.16574 -3.08332 -2.97206 -0.86667 1.16746 1.16699 -3.01081 -0.97668 3.07948 0.92980 -1.07051 -1.14819 2.98531 0.98500 1.00006 -1.14962 3.13325 0.94448 3.02682 -1.13640 -1.15038 0.93196 3.05193 2.98890 -1.21195 0.90802 3.12368 -0.00290 0.01780 -3.10879 0.00543 -3.13139 3.11254 -0.02429 -0.91402 1.21832 -2.98680 2.26213 -1.88871 0.18935 -0.96191 -3.06765 1.21417 -3.06167 1.11578 -0.88559 1.09757 -1.00817 -3.00954 0.97900 -1.19264 3.08817 -1.07849 3.03306 1.03068 3.08402 0.91239 -1.08999 3.00478 -1.11559 0.94647 -1.17187 0.99095 3.05300 0.90798 3.07080 -1.15033 0.94687 3.06887 -1.17367 3.01339 -1.14779 0.89285 -1.23270 0.88931 2.92995 -0.95494 -3.07700 1.16650 1.21644 -0.90562 -2.94530 -3.02581 1.13532 -0.90436 1.71086 -1.44609 -0.45131 2.67492 -2.47905 0.64719 -0.00054 3.11795 -3.12718 -0.00870 0.00150 3.13275 -3.11668 0.01458 -0.00435 -3.13881 3.13222 -0.00225 0.00090 3.13517 -3.13034 0.00392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000039 0.009896 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127600e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 3 4 5 9 11 13 14 6 17 18 7 19 20 10 21 22 8 23 24 8 25 26 27 28 29 30 31 11 32 33 12 15 34 16 35 36 37 38 16 39 40 1.5682 1.5574 1.5446 1.5255 1.3914 1.381 1.5007 1.5355 1.1043 1.1052 1.5376 1.1056 1.103 1.557 1.1051 1.1039 1.5441 1.1057 1.1059 1.5445 1.1061 1.1056 1.1026 1.1077 1.0972 1.1001 1.1017 1.5248 1.1015 1.1034 1.4101 1.4121 1.0938 1.4002 1.092 1.1003 1.1023 1.0988 1.4128 1.0938 1.0925 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 11 11 13 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 10 10 21 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 1 1 1 29 29 30 5 5 5 11 11 32 2 2 10 11 11 15 2 2 16 2 2 2 36 36 37 12 12 16 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 13 14 14 6 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 11 32 33 32 33 33 10 12 12 15 34 34 16 35 35 36 37 38 37 38 38 16 39 39 15 40 40 108.6516 106.4898 109.76 110.4395 110.9073 110.476 121.0501 121.218 117.703 113.2363 106.3285 105.5053 112.1026 110.3484 108.998 112.9641 105.5651 107.2263 110.3046 111.1901 109.3686 115.4103 106.1948 106.2064 110.7574 110.0589 107.8436 111.864 106.5525 111.2906 110.3368 110.9095 105.612 111.7993 110.9409 106.7254 110.9517 110.4267 105.7402 110.694 109.8965 109.9266 109.9054 109.8314 106.4987 109.4468 109.9206 109.0618 108.7059 109.0371 110.6483 111.1697 110.8368 110.0124 110.9704 106.6878 106.9917 121.0595 118.3157 120.6193 121.344 118.6597 119.9827 121.4315 116.6212 121.9467 110.4672 110.0938 109.0743 110.4112 108.1545 108.5843 118.9123 120.4887 120.5964 118.9457 119.2138 121.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 13 13 14 14 11 11 14 14 11 11 11 13 13 13 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 32 32 33 33 2 2 10 10 11 11 34 34 2 2 35 35 12 12 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 29 30 31 29 30 31 29 30 31 10 12 10 12 16 35 16 35 36 37 38 36 37 38 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 11 32 33 11 32 33 11 32 33 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 2 12 2 12 2 12 15 34 15 34 16 39 16 39 15 40 15 40 13 40 13 53.4188 176.9557 -67.3669 172.3857 -64.0774 51.6 -68.0114 55.5255 171.2029 -53.811 66.8035 -176.6577 -170.2664 -49.6519 66.8868 66.9137 -172.4718 -55.933 176.2597 53.1288 -61.4975 -65.9484 170.9207 56.2944 57.1228 -66.008 179.3656 53.9788 173.3006 -65.2292 -66.0877 53.2341 174.7043 171.1135 -69.5646 51.9056 178.9954 -0.1616 0.9963 -178.1608 0.313 -179.4131 178.3804 -1.3457 -52.6591 69.5437 -171.4067 129.277 -108.5202 10.5294 -55.0361 -175.6948 69.6509 -175.3406 64.0007 -50.6536 62.9673 -57.6914 -172.3457 56.1207 -68.3104 176.9631 -61.7529 173.816 59.0895 176.7334 52.3024 -62.4241 172.2348 -63.8451 54.28 -67.0839 56.8362 174.9613 52.0756 175.9957 -65.8792 54.2546 175.8402 -67.2582 172.686 -65.7284 51.1733 -70.6441 50.9415 167.8431 -54.7601 -176.3404 66.8087 69.6649 -51.9154 -168.7663 -173.4261 64.9936 -51.8572 98.1343 -82.728 -25.7098 153.4279 -141.9172 37.2205 -0.0387 178.6159 -179.1997 -0.545 0.0907 179.4974 -178.5464 0.8603 -0.2541 -179.8438 179.4574 -0.1323 0.053 179.6315 -179.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890371 0.000000 1.544563 5.907170 0.000000 1.537401 5.556178 2.516312 0.000000 1.537301 3.481289 2.483101 2.516681 0.000000 2.549062 7.319070 1.530787 2.947964 3.866590 0.000000 2.544793 7.038640 2.948619 1.532132 3.889042 2.522368 0.000000 2.987846 7.777972 2.534602 2.534156 4.357921 1.528288 1.528611 0.000000 1.510871 5.204922 2.497418 2.504902 2.495909 3.047890 3.052121 3.640048 0.000000 2.582595 2.526462 3.896163 3.081482 1.536555 5.123827 4.534103 5.392784 3.016484 0.000000 3.893958 1.387727 4.988745 4.333256 2.515167 6.351260 5.850084 6.631640 4.469774 1.508635 0.000000 4.526680 2.401658 5.494351 4.622340 3.220651 6.820048 6.139257 6.891269 5.406717 2.519242 1.402659 0.000000 6.140720 1.382099 7.063765 6.728233 4.666839 8.518663 8.242727 8.951080 6.563507 3.795877 2.404851 2.765085 0.000000 5.026765 1.482007 6.033360 5.933446 3.822622 7.373790 7.291794 8.012587 4.929020 2.950050 2.505311 3.777698 2.454263 0.000000 5.875136 2.796861 6.739741 5.997998 4.497150 8.110609 7.505906 8.207557 6.746506 3.815792 2.441667 1.399295 2.415040 4.277951 0.000000 6.568768 2.415044 7.437074 6.928067 5.092333 8.880542 8.459225 9.153244 7.240443 4.310756 2.802548 2.409594 1.393977 3.751200 1.399138 0.000000 2.183321 5.848217 1.114271 3.483768 2.736909 2.181222 3.959803 3.498469 2.707617 4.163990 5.156881 5.828204 6.990955 5.784169 6.992237 7.506039 0.000000 2.175795 5.959741 1.116077 2.788517 2.646610 2.172743 3.358525 2.822605 3.454800 4.120220 4.963345 5.206552 6.974389 6.324219 6.357673 7.158404 1.796476 0.000000 2.167589 5.605200 2.781000 1.115979 2.679234 3.348152 2.172312 2.814424 3.458801 3.338132 4.286714 4.249697 6.628107 6.229408 5.544273 6.615964 3.796378 2.586876 0.000000 2.178533 5.225750 3.485818 1.113182 2.792111 3.961280 2.180565 3.496984 2.726752 2.752711 4.011595 4.333492 6.398023 5.608365 5.711269 6.615162 4.333092 3.802941 1.797004 0.000000 2.169639 3.424771 2.652174 3.477906 1.117958 4.120695 4.696587 4.942224 2.764468 2.183488 2.860976 3.750951 4.580031 3.496525 4.850034 5.191146 2.426269 2.890135 3.682790 3.824384 0.000000 2.165833 3.762392 2.687719 2.732051 1.119395 4.085336 4.116501 4.427980 3.455038 2.189220 2.661406 2.871695 4.719759 4.438552 4.063828 4.854042 3.081237 2.363937 2.415456 3.147557 1.783111 0.000000 3.503878 8.066285 2.163803 3.946234 4.641551 1.117399 3.488359 2.177315 4.053996 6.018485 7.137672 7.542742 9.204278 8.135929 8.764320 9.528295 2.511993 2.466252 4.151765 5.005902 4.746604 4.711440 0.000000 2.896510 7.606038 2.195420 3.441459 4.294149 1.110283 2.874789 2.182773 2.807815 5.411199 6.746970 7.393310 8.879256 7.453074 8.715949 9.385467 2.497127 3.105386 4.102216 4.283707 4.438558 4.754359 1.757309 0.000000 2.889495 7.305051 3.438296 2.196488 4.313726 2.873100 1.109746 2.182593 2.809926 4.791858 6.223556 6.699375 8.584053 7.360623 8.093009 8.942662 4.276011 4.107853 3.105637 2.500910 5.028245 4.781492 3.891874 2.786044 0.000000 3.498900 7.627331 3.947239 2.165663 4.674551 3.487212 1.116664 2.176287 4.059344 5.143938 6.361658 6.463305 8.764033 8.009190 7.786863 8.847683 5.005317 4.164197 2.470463 2.508955 5.590406 4.758914 4.328032 3.891751 1.757303 0.000000 3.985661 8.824780 3.496253 3.496585 5.419804 2.175541 2.175982 1.114911 4.378891 6.403312 7.691671 7.970767 10.024054 8.990529 9.296064 10.247298 4.335781 3.844172 3.837426 4.335507 5.965096 5.539110 2.539437 2.464748 2.465879 2.537995 0.000000 3.472981 7.978702 2.879217 2.877660 4.600585 2.184163 2.184868 1.110176 4.442105 5.696445 6.765788 6.812780 9.046507 8.391112 8.049821 9.090817 3.886444 2.718807 2.708621 3.881465 5.228066 4.392832 2.468789 3.097350 3.097663 2.469058 1.756564 0.000000 2.174332 6.318103 2.711543 2.814486 3.475272 2.652753 2.755274 3.193218 1.114908 4.078169 5.551138 6.417547 7.676843 6.008189 7.779898 8.330501 2.991065 3.764267 3.838438 3.156995 3.742297 4.312628 3.657563 2.098681 2.237277 3.784670 3.694579 4.173058 0.000000 2.186844 4.954985 3.481434 2.729328 2.848245 4.006465 3.369650 4.316995 1.103343 2.773724 4.252504 5.239960 6.326047 4.642945 6.574329 7.034428 3.762947 4.330852 3.734699 2.482704 3.274212 3.852306 5.065090 3.752715 2.979257 4.194626 5.010484 5.111540 1.770074 0.000000 2.182812 5.063891 2.797557 3.484748 2.724440 3.506179 4.075084 4.428957 1.104690 3.296006 4.589707 5.684529 6.410219 4.546056 6.933374 7.239454 2.543220 3.772645 4.320496 3.735020 2.530693 3.750303 4.338339 3.153860 3.832904 5.120733 5.145282 5.204865 1.773538 1.795022 0.000000 2.917930 2.682636 4.272821 3.599437 2.193939 5.395751 4.877954 5.786635 2.762329 1.114085 2.187238 3.432162 4.049351 2.529557 4.605468 4.845422 4.379074 4.736431 4.122911 3.176853 2.498287 3.115734 6.334533 5.458094 4.887302 5.568420 6.711864 6.269534 3.828961 2.296739 2.855225 0.000000 2.765293 3.302835 4.213265 2.671698 2.202597 5.225548 4.082925 5.177128 3.227546 1.121613 2.139762 2.703361 4.449929 3.835449 4.047762 4.759394 4.722756 4.418070 2.934844 2.012735 3.118039 2.653107 6.200046 5.536624 4.345196 4.494392 6.136637 5.464401 4.138572 2.773571 3.814239 1.754364 0.000000 4.236060 3.397990 5.167423 4.016680 3.183452 6.364763 5.471692 6.232431 5.292141 2.718318 2.167299 1.098657 3.863645 4.668400 2.159216 3.403570 5.693132 4.786627 3.472398 3.768860 3.955240 2.642141 7.086854 7.028127 6.139136 5.665936 7.292016 6.055737 6.197819 5.167653 5.755107 3.765473 2.561865 0.000000 6.978894 2.143086 7.867449 7.678463 5.523390 9.330462 9.171874 9.862065 7.255996 4.668775 3.397188 3.873593 1.108757 2.622626 3.427248 2.180553 7.676980 7.837848 7.646503 7.342908 5.281511 5.666651 9.996354 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1.17439 0.81410 0.76271 0.55070 0.96814 0.89912 0.75008 0.10377 -0.08710 0.17893 0.50556 0.21565 0.50522 0.22234 0.50614 0.22379 0.50965 0.23477 0.50477 0.21760 0.50486 0.19748 0.50023 0.21624 0.51089 0.24194 0.51044 0.23885 0.50105 0.22043 0.50504 0.21484 0.50879 0.26150 0.49892 0.20483 0.50735 0.21743 0.50465 0.21958 0.50699 0.20143 0.50036 0.21198 0.50574 0.22003 0.49644 0.20512 0.50443 0.22963 0.49932 0.20809 0.49740 0.21514 0.50034 0.19556 0.49640 0.20622 2.9817 2.1718 0.0616 3.6893 12.4331 -65.3001 -85.5391 3.2494 -2.6610 3.7842 58.5685 -19.1647 -39.4038 3.2494 -2.6610 3.7842 144.6842 2.0522 0.3983 52.9285 -3.4887 -34.8075 -10.3396 1.4788 2.8990 17.0326 -3387.0486 -714.8650 -405.4161 -24.8800 -120.5908 -60.1097 -5.7986 26.1161 -27.1925 -775.7568 -921.2185 -199.3385 32.6684 -20.0599 -23.7671 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 0 196.16319999999996 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865767 0.000000 1.568196 5.838734 0.000000 1.557420 5.645678 2.539091 0.000000 1.544554 3.447609 2.493977 2.547805 0.000000 2.591726 7.285194 1.535509 2.970964 3.892477 0.000000 2.580402 7.129755 2.966059 1.537624 3.925622 2.540714 0.000000 3.035140 7.807598 2.551084 2.552161 4.384665 1.544117 1.544480 0.000000 1.525466 5.163382 2.530577 2.539339 2.522129 3.125635 3.122838 3.732381 0.000000 2.621783 2.539693 3.939963 3.167521 1.557001 5.198741 4.637723 5.481664 3.062720 0.000000 3.946444 1.391373 5.028254 4.471077 2.542432 6.422110 5.994971 6.740371 4.507623 1.524790 0.000000 4.671184 2.405346 5.645565 4.853383 3.317282 6.999992 6.379710 7.107076 5.518958 2.550245 1.410134 0.000000 6.132972 1.381022 7.003653 6.849872 4.647464 8.490070 8.363181 8.999635 6.526783 3.814513 2.413572 2.773169 0.000000 4.919342 1.500736 5.867668 5.945403 3.741560 7.239864 7.299261 7.952387 4.795555 2.956053 2.520439 3.798393 2.467071 0.000000 6.011067 2.804716 6.871352 6.241899 4.583175 8.274361 7.761757 8.425313 6.845734 3.856834 2.460525 1.412119 2.423054 4.304138 0.000000 6.643637 2.425798 7.478060 7.129381 5.135721 8.953535 8.665630 9.298481 7.279781 4.353560 2.828851 2.432906 1.400186 3.775734 1.412767 0.000000 2.156954 5.679000 1.104295 3.474573 2.704274 2.203018 3.961158 3.521950 2.682329 4.143721 5.114059 5.897384 6.821002 5.509258 7.032242 7.442287 0.000000 2.146492 5.834125 1.105223 2.771272 2.582191 2.181639 3.352183 2.828766 3.446549 4.087899 4.938548 5.306583 6.865069 6.113581 6.446902 7.154777 1.798780 0.000000 2.138246 5.648843 2.764856 1.105636 2.638533 3.343273 2.183253 2.819295 3.453576 3.356932 4.377945 4.462468 6.716267 6.195516 5.779226 6.797663 3.751175 2.536442 0.000000 2.158591 5.361579 3.483371 1.102964 2.807237 3.969054 2.192456 3.515413 2.712184 2.837593 4.172140 4.573042 6.572914 5.670874 5.977264 6.859266 4.287118 3.762999 1.802172 0.000000 2.135182 3.347302 2.598587 3.472553 1.105099 4.086559 4.689315 4.914350 2.762264 2.205703 2.862150 3.811974 4.505386 3.370646 4.891296 5.179997 2.336953 2.770989 3.606969 3.814190 0.000000 2.134473 3.789219 2.672689 2.698123 1.103896 4.058645 4.077210 4.380886 3.448166 2.195874 2.732424 3.033287 4.777687 4.416024 4.230145 4.981665 3.059179 2.284794 2.318210 3.111193 1.785341 0.000000 3.513251 7.954502 2.132570 3.947089 4.618679 1.105734 3.500822 2.189453 4.107840 6.042887 7.144571 7.663666 9.088959 7.924808 8.861119 9.519657 2.520791 2.453094 4.121174 4.993605 4.659344 4.641836 0.000000 2.938933 7.582659 2.194049 3.459578 4.335821 1.105864 2.887637 2.196835 2.897053 5.504015 6.827668 7.571830 8.854365 7.327789 8.875083 9.456797 2.511225 3.104948 4.091980 4.286363 4.429369 4.740356 1.761743 0.000000 2.912562 7.402861 3.438933 2.191655 4.353775 2.880090 1.106064 2.197841 2.876114 4.906067 6.371353 6.929921 8.705549 7.375953 8.337489 9.143229 4.258231 4.086288 3.104650 2.502382 5.028852 4.745429 3.901581 2.791985 0.000000 3.504059 7.717679 3.948894 2.136615 4.673976 3.502022 1.105604 2.190822 4.104616 5.211218 6.487648 6.684611 8.894160 8.023018 8.039997 9.062733 4.991855 4.141777 2.466488 2.500651 5.552046 4.679487 4.344253 3.904888 1.763295 0.000000 4.025769 8.853019 3.501303 3.503133 5.441460 2.181505 2.181938 1.102634 4.476156 6.493046 7.798254 8.181016 10.068645 8.928790 9.509434 10.388270 4.356748 3.843387 3.834952 4.348877 5.933461 5.481305 2.563787 2.479347 2.486319 2.560608 0.000000 3.470326 7.943405 2.861004 2.856376 4.560012 2.185695 2.184790 1.107726 4.487830 5.714190 6.808124 6.971396 9.034651 8.271433 8.215891 9.180461 3.881728 2.693659 2.677051 3.866864 5.133065 4.280916 2.474450 3.101681 3.102759 2.478709 1.771046 0.000000 2.155277 6.260335 2.704342 2.819973 3.468724 2.713872 2.816738 3.284444 1.097151 4.111251 5.577977 6.527233 7.622536 5.852989 7.876868 8.359242 2.937434 3.735255 3.817941 3.124189 3.697757 4.266230 3.710457 2.181946 2.304804 3.836543 3.806994 4.225153 0.000000 2.163543 4.943972 3.491026 2.723489 2.841651 4.068954 3.422287 4.390316 1.100128 2.792613 4.277124 5.307463 6.319377 4.577302 6.642762 7.075975 3.723114 4.284755 3.688811 2.431974 3.268573 3.803353 5.106815 3.842827 3.054071 4.218827 5.100920 5.128945 1.785560 0.000000 2.153693 4.898655 2.794443 3.489466 2.683688 3.575597 4.133321 4.508366 1.101660 3.265473 4.520563 5.684545 6.236780 4.289524 6.905604 7.140427 2.487051 3.718639 4.267059 3.697694 2.470605 3.694290 4.382634 3.265129 3.906823 5.154094 5.244939 5.224622 1.790501 1.810716 0.000000 2.925798 2.687444 4.296481 3.642390 2.203998 5.456114 4.951943 5.857171 2.782003 1.101484 2.177249 3.423162 4.048859 2.545262 4.606527 4.855156 4.344112 4.687367 4.102854 3.205641 2.538017 3.111532 6.352317 5.543127 4.978616 5.606692 6.789309 6.270427 3.841462 2.304748 2.824754 0.000000 2.842316 3.327449 4.284160 2.803833 2.194921 5.351154 4.256316 5.319751 3.356043 1.103417 2.123389 2.664573 4.474392 3.885741 4.039109 4.783078 4.728992 4.386920 2.965946 2.186099 3.112689 2.573430 6.269985 5.696242 4.554438 4.626086 6.291360 5.517327 4.271499 2.888021 3.862123 1.772331 0.000000 4.445010 3.391852 5.415701 4.299430 3.320947 6.641323 5.769746 6.532696 5.455849 2.734180 2.159723 1.093808 3.866694 4.675812 2.175839 3.427613 5.864326 4.996369 3.764940 4.027139 4.059825 2.842618 7.319642 7.292926 6.414060 5.934577 7.583590 6.309978 6.369358 5.251254 5.816280 3.737783 2.474548 0.000000 6.895593 2.109760 7.715110 7.736995 5.444294 9.205723 9.223012 9.828355 7.137112 4.649309 3.376191 3.863873 1.091969 2.592215 3.429677 2.184250 7.405128 7.644004 7.674190 7.464521 5.140382 5.671836 9.777435 9.494418 9.497486 9.813208 10.883032 9.916899 8.225351 6.937305 6.711373 4.693376 5.385995 4.957020 0.000000 4.221929 2.148905 5.007925 5.441803 3.166069 6.364025 6.706802 7.214189 4.051177 2.810683 2.790174 4.134941 3.246844 1.100339 4.829894 4.467618 4.535333 5.334620 5.750067 5.333944 2.569127 3.945010 6.998307 6.412696 6.769759 7.530711 8.167614 7.576544 5.073446 4.043025 3.401605 2.380850 3.864883 4.883224 3.436030 0.000000 5.086532 2.145673 6.227640 5.976011 4.111310 7.483826 7.270564 8.093349 4.728392 3.050492 2.896466 4.183907 3.119056 1.102291 4.789136 4.353150 5.957151 6.591065 6.361347 5.528693 3.932909 4.902217 8.274934 7.470269 7.218292 7.947716 9.017454 8.507049 5.746742 4.280173 4.323017 2.345025 3.787878 4.965259 3.241569 1.808811 0.000000 5.912693 2.130113 6.734717 7.004808 4.712036 8.126341 8.348074 8.930621 5.758659 4.029933 3.405780 4.533427 2.517126 1.098812 4.753416 3.916022 6.260734 6.955436 7.224565 6.764310 4.198711 5.320127 8.740446 8.193420 8.418805 9.096274 9.905016 9.236711 6.787693 5.590977 5.134982 3.637091 4.960159 5.506321 2.166127 1.780892 1.787305 0.000000 6.723005 3.898479 7.520736 6.775193 5.366003 8.869782 8.250521 8.892271 7.677174 4.730645 3.449983 2.181253 3.420872 5.397798 1.093814 2.182984 7.772279 6.981123 6.178144 6.527920 5.756718 4.848953 9.417366 9.552978 8.910303 8.411823 9.964434 8.567564 8.668295 7.482111 7.819456 5.558011 4.749065 2.513747 4.349198 5.906890 5.858869 5.824323 0.000000 7.713166 3.403931 8.491152 8.195726 6.194627 9.978839 9.730342 10.334101 8.356369 5.445385 3.920758 3.438412 2.155784 4.622688 2.195005 1.092535 8.422774 8.121511 7.820231 7.931593 6.186316 5.992368 10.502797 10.500988 10.227673 10.106606 11.428547 10.173235 9.437617 8.157526 8.180588 5.919195 5.857807 4.353205 2.511358 5.359470 5.202388 4.557685 2.545893 0.000000 1.2466690 0.2234260 0.2080041 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= 205 205 205 205 205 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 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= 10440 NPrTT= 51768 LenC2= 9462 LenP2D= 30762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.74D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -655.648012043496 -655.650894811171 -0.002882767674 -655.874060527521 -0.223165716351 -655.900824947766 -0.026764420244 -655.923970372805 -0.023145425039 -655.925228330981 -0.001257958176 -655.925297357991 -0.000069027010 -655.925306739124 -0.000009381133 -655.925011426720 0.000295312404 -655.925010826271 0.000000600448 -655.925012062763 -0.000001236492 -655.925012250976 -0.000000188213 -655.925012265774 -0.000000014798 -655.925012266428 -0.000000000654 -655.925012266579 -0.000000000151 -655.925012266563 0.000000000016 -655.925012267 16 6.525004556983e+02 -3.766663554413e+03 1.318446843971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17309696e+00 8.54457685e-01 2.42512373e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 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 1 1 0.011049016 0.002553529 -0.003290202 0.006453483 -0.000445790 -0.002887883 -0.007447707 0.002070377 -0.017821275 -0.001283834 -0.016429550 0.009146526 0.006565757 -0.001034809 -0.016096723 -0.010722870 0.006440148 -0.007439690 -0.006163003 -0.006528602 0.011436875 -0.016662611 -0.007642449 -0.002136593 -0.015414055 0.016563139 0.013557903 -0.005290256 0.004767740 0.023007529 0.000264318 0.000976627 0.002983736 -0.007482600 -0.006964903 0.000251744 0.007925589 0.009180466 -0.000423526 0.000199046 0.021990220 0.006778119 0.002404110 -0.015811682 -0.003986039 0.019307395 -0.000792642 -0.004976759 0.003204499 -0.004041663 0.006522071 0.001795192 0.002995075 0.007900920 -0.000256533 0.008236618 -0.000554780 -0.002619858 0.004036518 -0.006068075 -0.005928140 -0.004488767 0.004890355 -0.005738314 0.005169383 0.006739943 0.006649646 -0.000205941 0.004585244 0.001667365 -0.001760604 -0.000977664 0.001932391 -0.000470528 -0.001618189 0.004565272 0.005015262 -0.003393882 0.006630157 0.001310597 -0.000598455 0.002947940 0.001552184 0.000378382 0.009869971 -0.004242903 -0.004044812 0.002151308 -0.004687446 -0.003217432 0.002676928 -0.004813407 -0.004149975 0.002413135 -0.004442346 -0.006492628 0.004918357 0.003397343 -0.009738410 0.000821865 0.003812421 0.000838231 -0.010094132 -0.005649239 0.001471838 0.001018386 -0.004438638 0.001021140 -0.000167866 -0.003750334 -0.004709289 -0.003752126 -0.010478500 -0.000818901 -0.001334776 0.005694122 0.001450884 -0.007072443 0.003358972 0.002479742 0.023007529 0.007204645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.932584702929 -655.932753289922 -0.000168586994 -655.932749048876 0.000004241047 -655.932754625527 -0.000005576651 -655.932814800730 -0.000060175204 -655.932815173580 -0.000000372850 -655.932815136674 0.000000036906 -655.932815301658 -0.000000164984 -655.932815314034 -0.000000012376 -655.932815314356 -0.000000000322 -655.932815314412 -0.000000000056 -655.932815314416 -0.000000000004 -655.932815314 12 6.524785647275e+02 -3.753442105104e+03 1.311893975039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00307 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15951 0.83078 0.82932 0.79754 0.97081 0.99600 1.00246 0.17785 0.14819 0.16637 1.15930 0.83092 0.84360 0.70406 1.01170 1.00275 1.03939 0.07239 0.10340 0.34731 1.17443 0.81403 0.73966 0.64727 0.88475 0.97418 0.73667 0.07753 0.24352 0.05270 1.17441 0.81407 0.73898 0.64738 0.93473 0.75424 0.91395 0.10637 0.07955 0.18379 1.17439 0.81406 0.73573 0.64502 0.72555 0.98240 0.89776 -0.01069 0.29096 0.08515 1.17424 0.81424 0.72085 0.64946 0.82698 0.90952 0.94244 0.05006 0.12596 0.23760 1.17424 0.81424 0.72072 0.65321 0.81743 0.95083 0.90935 0.02927 0.26040 0.11435 1.17426 0.81431 0.72174 0.63466 0.93049 0.87936 0.86088 0.20511 0.09691 0.08324 1.17426 0.81423 0.73655 0.72373 0.99343 0.79859 0.88996 0.21787 0.09105 0.14388 1.17418 0.81413 0.71593 0.73087 0.83617 0.97198 0.89419 0.06219 0.24355 0.13125 1.17443 0.81395 0.76434 0.36214 0.86948 0.88041 0.78877 -0.09934 -0.08902 0.14816 1.17437 0.81403 0.75768 0.55891 0.92980 0.92371 0.76898 0.08182 0.08553 0.18367 1.17445 0.81406 0.77821 0.47566 0.82027 0.99573 0.75161 0.07679 0.11121 0.16253 1.17425 0.81430 0.73996 0.73417 0.98168 0.73148 0.97962 0.19081 0.06142 0.19793 1.17449 0.81405 0.77200 0.54388 0.89556 0.97997 0.69969 -0.02074 0.11423 0.16252 1.17441 0.81411 0.76414 0.55123 0.96255 0.89632 0.75184 0.11668 -0.09003 0.18184 0.51101 0.21860 0.51130 0.22372 0.51177 0.22488 0.51382 0.22936 0.51095 0.21633 0.51074 0.19523 0.50463 0.21433 0.51191 0.24233 0.51150 0.24064 0.50522 0.21792 0.50929 0.20819 0.51012 0.26687 0.50619 0.19911 0.50934 0.22204 0.50776 0.22885 0.51156 0.20395 0.50755 0.20159 0.50732 0.21603 0.50467 0.20039 0.50872 0.23326 0.50288 0.20126 0.50498 0.21290 0.50374 0.18975 0.50112 0.19720 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 N N 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 H H -0.078816 -0.114825 -0.344745 -0.347457 -0.340336 -0.451355 -0.444044 -0.400939 -0.583540 -0.574453 0.386675 -0.278493 -0.160508 -0.605621 -0.135656 -0.123094 0.270391 0.264978 0.263348 0.256827 0.272719 0.294026 0.281044 0.245762 0.247863 0.276862 0.282522 0.223014 0.294706 0.268615 0.263396 0.284487 0.290868 0.276650 0.294943 0.258017 0.295858 0.282125 0.306515 0.301674 2.00000 1.18772680e+00 8.07088676e-01 3.07984000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0189 2.0514 0.0783 3.6508 13.4350 -65.5196 -85.5489 2.7828 -4.1584 2.5335 59.3128 -19.6418 -39.6711 2.7828 -4.1584 2.5335 141.3543 -0.1249 0.3145 53.6777 -6.8973 -42.5505 -9.8385 1.4302 2.3070 13.3317 -3454.6403 -716.4143 -413.6163 -29.8150 -149.1554 -50.1736 -3.5276 39.7622 -15.8458 -791.7201 -934.2682 -201.6246 21.7637 -17.8479 -17.5656 0 -655.9328153 6.378E-9 8.333E-5 44.097644,-14.6031638,-29.4944803,2.0689191,-3.0916478,1.8836032 C01 [X(C14H24N2)] 1.7800715 0.6317221 -0.0180662 @ -0.000258060 -0.000006697 -0.000051214 0.000032671 0.000396806 0.000035189 0.000168392 -0.000024362 0.000111188 0.000085724 0.000023661 -0.000069700 0.000356789 0.000014361 -0.000033628 -0.000190994 0.000108441 -0.000005172 -0.000189119 -0.000010221 0.000058883 -0.000088769 -0.000057488 -0.000003154 -0.000115631 0.000131307 0.000079934 -0.000198185 0.000067098 -0.000044162 -0.000042749 -0.000296142 0.000004805 0.000029665 0.000039476 -0.000009838 0.000045576 -0.000152209 0.000006541 0.000124217 -0.000156300 -0.000083448 -0.000001864 -0.000032607 -0.000019770 0.000042405 0.000024320 -0.000023682 -0.000023284 -0.000001448 0.000015072 0.000000552 -0.000002455 0.000018010 -0.000006268 0.000029336 0.000004779 -0.000027418 -0.000015382 0.000021263 -0.000038867 -0.000006363 0.000019289 -0.000031660 0.000023133 0.000039650 0.000068683 0.000001482 0.000005350 0.000060914 -0.000002941 0.000038448 0.000039140 0.000002420 -0.000039862 0.000060696 -0.000002363 -0.000051841 0.000046970 0.000037068 0.000029966 0.000039307 0.000036775 -0.000006429 0.000038252 -0.000055726 0.000009611 -0.000007893 -0.000041774 -0.000033195 0.000017040 -0.000029421 0.000003398 0.000081094 -0.000029928 -0.000048394 0.000028176 -0.000045814 -0.000025738 -0.000032778 0.000024072 -0.000031894 -0.000038708 0.000024880 0.000008467 -0.000001142 -0.000005657 0.000079424 -0.000012671 0.000002576 0.000008879 -0.000026243 -0.000025256 0.000008596 -0.000014351 0.000004337 -0.000019921 -0.000019611 0.000009007 -0.000005703 196.16319999999996 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202014 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.16319999999996 2 1 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10238.inp" -scrdir="/scratch/" chk=000202014-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 000202014 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 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 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| 0.000425 0.000100 0.081531 0.027331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.1367616341 208 480 208 60 60 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 0 196.16319999999996 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865767 0.000000 1.568196 5.838735 0.000000 1.557421 5.645678 2.539092 0.000000 1.544554 3.447609 2.493977 2.547805 0.000000 2.591725 7.285193 1.535508 2.970964 3.892477 0.000000 2.580402 7.129755 2.966060 1.537625 3.925622 2.540714 0.000000 3.035140 7.807598 2.551084 2.552161 4.384664 1.544117 1.544481 0.000000 1.525465 5.163381 2.530576 2.539339 2.522129 3.125635 3.122838 3.732381 0.000000 2.621784 2.539693 3.939963 3.167521 1.557001 5.198741 4.637723 5.481664 3.062720 0.000000 3.946444 1.391373 5.028254 4.471077 2.542432 6.422110 5.994971 6.740370 4.507622 1.524790 0.000000 4.671184 2.405346 5.645565 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3.356932 4.377945 4.462468 6.716268 6.195516 5.779227 6.797663 3.751175 2.536442 0.000000 2.158591 5.361579 3.483371 1.102963 2.807236 3.969054 2.192456 3.515413 2.712184 2.837593 4.172140 4.573042 6.572914 5.670874 5.977264 6.859266 4.287118 3.762998 1.802172 0.000000 2.135183 3.347302 2.598587 3.472554 1.105100 4.086559 4.689316 4.914351 2.762264 2.205703 2.862150 3.811973 4.505385 3.370646 4.891295 5.179997 2.336953 2.770989 3.606970 3.814190 0.000000 2.134474 3.789220 2.672688 2.698123 1.103897 4.058645 4.077210 4.380885 3.448166 2.195875 2.732425 3.033287 4.777688 4.416025 4.230145 4.981666 3.059179 2.284794 2.318210 3.111193 1.785342 0.000000 3.513251 7.954502 2.132570 3.947089 4.618679 1.105734 3.500822 2.189452 4.107840 6.042887 7.144571 7.663665 9.088959 7.924808 8.861119 9.519657 2.520791 2.453094 4.121173 4.993604 4.659345 4.641836 0.000000 2.938933 7.582659 2.194049 3.459578 4.335821 1.105863 2.887637 2.196835 2.897054 5.504015 6.827668 7.571829 8.854365 7.327790 8.875083 9.456797 2.511225 3.104948 4.091979 4.286363 4.429370 4.740356 1.761742 0.000000 2.912562 7.402861 3.438932 2.191655 4.353774 2.880090 1.106063 2.197841 2.876114 4.906067 6.371353 6.929921 8.705549 7.375953 8.337489 9.143229 4.258231 4.086288 3.104650 2.502382 5.028852 4.745429 3.901581 2.791985 0.000000 3.504059 7.717679 3.948894 2.136614 4.673975 3.502022 1.105604 2.190823 4.104616 5.211217 6.487648 6.684611 8.894160 8.023018 8.039997 9.062733 4.991855 4.141777 2.466487 2.500651 5.552046 4.679487 4.344253 3.904888 1.763295 0.000000 4.025769 8.853019 3.501303 3.503134 5.441460 2.181505 2.181939 1.102634 4.476157 6.493046 7.798254 8.181016 10.068645 8.928790 9.509434 10.388270 4.356748 3.843387 3.834951 4.348877 5.933462 5.481304 2.563787 2.479347 2.486319 2.560608 0.000000 3.470326 7.943406 2.861003 2.856376 4.560012 2.185695 2.184791 1.107726 4.487829 5.714189 6.808124 6.971396 9.034651 8.271433 8.215891 9.180461 3.881727 2.693659 2.677050 3.866864 5.133066 4.280915 2.474449 3.101680 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4.687367 4.102855 3.205641 2.538017 3.111533 6.352317 5.543128 4.978617 5.606693 6.789310 6.270427 3.841463 2.304748 2.824754 0.000000 2.842316 3.327449 4.284160 2.803833 2.194920 5.351153 4.256316 5.319751 3.356042 1.103417 2.123388 2.664572 4.474391 3.885741 4.039108 4.783077 4.728992 4.386919 2.965946 2.186099 3.112689 2.573430 6.269985 5.696242 4.554439 4.626086 6.291360 5.517327 4.271499 2.888022 3.862123 1.772331 0.000000 4.445011 3.391853 5.415701 4.299430 3.320947 6.641323 5.769746 6.532696 5.455849 2.734180 2.159723 1.093809 3.866694 4.675812 2.175839 3.427612 5.864327 4.996369 3.764941 4.027140 4.059826 2.842618 7.319642 7.292926 6.414060 5.934577 7.583591 6.309979 6.369358 5.251255 5.816280 3.737784 2.474547 0.000000 6.895593 2.109760 7.715110 7.736995 5.444295 9.205722 9.223013 9.828354 7.137112 4.649309 3.376192 3.863874 1.091969 2.592215 3.429677 2.184251 7.405128 7.644004 7.674191 7.464521 5.140382 5.671837 9.777436 9.494419 9.497486 9.813208 10.883032 9.916900 8.225350 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4.960159 5.506322 2.166127 1.780892 1.787305 0.000000 6.723005 3.898479 7.520736 6.775192 5.366003 8.869782 8.250520 8.892271 7.677173 4.730644 3.449983 2.181253 3.420872 5.397798 1.093814 2.182983 7.772279 6.981122 6.178144 6.527919 5.756717 4.848953 9.417366 9.552977 8.910303 8.411823 9.964433 8.567564 8.668294 7.482112 7.819455 5.558010 4.749064 2.513747 4.349198 5.906890 5.858869 5.824324 0.000000 7.713167 3.403931 8.491152 8.195726 6.194627 9.978839 9.730342 10.334101 8.356369 5.445386 3.920758 3.438412 2.155785 4.622688 2.195005 1.092536 8.422775 8.121512 7.820232 7.931593 6.186316 5.992369 10.502798 10.500988 10.227674 10.106607 11.428548 10.173236 9.437617 8.157527 8.180588 5.919195 5.857807 4.353205 2.511359 5.359470 5.202388 4.557686 2.545894 0.000000 C14H24N2(2+) 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 0 196.16319999999996 AuxInfo=1/0/N:14,9,8,15,16,6,7,12,10,13,3,4,5,11,2,1/E:(6,7)(11,12)/CRV:4.3,5.3,8.3,10.3,14.3,16.4/rA:40N4NCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s1;s5;s2s10;s11;s2;s2;s12;s13s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2466690 0.2234260 0.2080041 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= 10440 NPrTT= 51768 LenC2= 9462 LenP2D= 30762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.74D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -655.654374148594 -655.652049419126 0.002324729468 -655.881563376680 -0.229513957554 -655.907082854169 -0.025519477490 -655.930872691361 -0.023789837192 -655.932547208014 -0.001674516653 -655.932620270288 -0.000073062274 -655.932629488663 -0.000009218375 -655.932693813055 -0.000064324392 -655.932693077685 0.000000735370 -655.932694380392 -0.000001302708 -655.932694487602 -0.000000107209 -655.932694501839 -0.000000014237 -655.932694502744 -0.000000000905 -655.932694502814 -0.000000000070 -655.932694502800 0.000000000014 -655.932694503 16 6.524791788546e+02 -3.753442715730e+03 1.311894080739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813879. 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= 21736 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= 8.88D-15 1.00D-09 XBig12= 2.45D+02 8.07D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 4.72D+01 1.88D+00. 120 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.36D-01 3.58D-02. 120 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.34D-05 3.33D-04. 47 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.27D-09 2.85D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 4.98D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 530 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.303 2.010 150.984 -9.923 -0.596 110.731 298.885 3.180 287.313 -29.619 -3.374 186.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2812.700S Wed Nov 8 06:46:20 2017 -14.37914 -14.37572 -10.25823 -10.23606 -10.23068 -10.20476 -10.20295 -10.19978 -10.19886 -10.19853 -10.19629 -10.19457 -10.19180 -10.13112 -10.12953 -10.11344 -1.20686 -1.17782 -1.03736 -1.02590 -0.98053 -0.95694 -0.94939 -0.93496 -0.92053 -0.88123 -0.87189 -0.83385 -0.82440 -0.81107 -0.75791 -0.75036 -0.74403 -0.73396 -0.71157 -0.70581 -0.70019 -0.69213 -0.68431 -0.68073 -0.66554 -0.65879 -0.64157 -0.63236 -0.62739 -0.62271 -0.61785 -0.61274 -0.60659 -0.60552 -0.59814 -0.59368 -0.59168 -0.58905 -0.55618 -0.54393 -0.52562 -0.51897 -0.51566 -0.51108 -0.36474 -0.33254 -0.23575 -0.21253 -0.20470 -0.20277 -0.18546 -0.17853 -0.17694 -0.17494 -0.16789 -0.16028 -0.15299 -0.13803 -0.13684 -0.13096 -0.12531 -0.12317 -0.11790 -0.11290 -0.10584 -0.10015 -0.09415 -0.09062 -0.08993 -0.08397 -0.07162 -0.06996 -0.06456 -0.05655 -0.04385 -0.04054 -0.03205 -0.02733 -0.02508 -0.01924 -0.01880 -0.01100 -0.00644 -0.00092 0.00574 0.00971 0.01737 0.02550 0.03176 0.03595 0.04762 0.05117 0.05555 0.06230 0.06496 0.07429 0.08578 0.08921 0.09236 0.09522 0.10307 0.10502 0.10916 0.11189 0.11771 0.12438 0.13279 0.14191 0.15194 0.15501 0.16808 0.17320 0.18863 0.19539 0.20760 0.21079 0.21260 0.23731 0.24799 0.25772 0.27880 0.28630 0.29451 0.31398 0.32100 0.33177 0.35049 0.38355 0.39093 0.41928 0.43052 0.45029 0.51072 0.56916 0.58513 0.60646 0.62023 0.63325 0.63869 0.65415 0.66382 0.68127 0.68468 0.71148 0.71809 0.73738 0.74917 0.76606 0.76696 0.77541 0.78781 0.81525 0.82670 0.83332 0.85484 0.86928 0.87162 0.89103 0.90007 0.90774 0.92937 0.94203 0.95364 0.96776 0.98628 1.00365 1.02516 1.02858 1.05237 1.10367 1.14304 1.15528 1.19326 1.20966 1.23161 1.33916 22.07042 22.18426 22.21852 22.26699 22.28420 22.30786 22.31947 22.32819 22.35717 22.37528 22.39263 22.42650 22.44587 22.45694 31.18160 31.20949 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 N N 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 H H -0.078771 -0.114770 -0.344731 -0.347495 -0.340284 -0.451054 -0.443727 -0.401254 -0.583439 -0.574405 0.386554 -0.278445 -0.160406 -0.605636 -0.135702 -0.123088 0.270377 0.264947 0.263327 0.256834 0.272693 0.294016 0.281001 0.245670 0.247760 0.276827 0.282537 0.223036 0.294650 0.268580 0.263361 0.284475 0.290854 0.276625 0.294882 0.258027 0.295853 0.282117 0.306532 0.301671 2.00000 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 N N C C C C C C C C C C C C C C -0.078771 -0.114770 0.190593 0.172665 0.226425 0.075617 0.080860 0.104319 0.243152 0.000925 0.386554 -0.001820 0.134477 0.230361 0.170830 0.178583 2.00000 -1.79847721e+00 5.74299785e-01 6.09170760e-02 1.98302649e+02 2.00964681e+00 1.50983736e+02 -9.92283568e+00 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