Gaussian 09 GINC-KIMIK2029 CBGUSER 000100076 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15180.inp" -scrdir="/scratch/" chk=000100076.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100076 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 4 8 14 12 15 19 4 5 9 20 7 21 6 22 23 8 13 24 11 25 26 27 28 10 16 11 12 15 17 29 30 31 32 33 34 35 18 36 18 37 38 39 40 41 1.4761 1.4701 1.4629 1.3782 1.3813 1.447 1.5828 1.5343 1.5151 1.0982 1.5775 1.1018 1.5324 1.0984 1.0978 1.5377 1.5288 1.0975 1.4918 1.0967 1.0957 1.0972 1.0981 1.3993 1.3985 1.4097 1.3814 1.375 1.3953 1.095 1.0953 1.0951 1.0958 1.0958 1.0943 1.0818 1.4033 1.0869 1.4063 1.0841 1.0878 1.0928 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 8 12 12 15 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 6 6 22 5 5 5 8 8 13 4 4 4 11 11 25 1 1 1 6 6 27 3 3 10 9 9 11 7 7 10 2 2 10 6 6 6 29 29 30 1 1 1 32 32 33 2 2 11 9 9 18 12 12 18 16 16 17 2 2 2 39 39 40 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 14 14 15 19 19 5 9 20 9 20 20 3 7 21 7 21 21 6 22 23 22 23 23 8 13 24 13 24 24 11 25 26 25 26 26 6 27 28 27 28 28 10 16 16 11 12 12 10 15 15 10 17 17 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 112.8178 111.9761 111.6602 110.3099 125.4049 124.2852 110.9141 110.7944 107.965 110.5296 108.9271 107.5973 113.1773 109.6165 108.0677 114.5035 106.4431 104.4142 110.7069 110.3517 109.9766 109.8361 109.6457 106.2241 110.7147 110.5294 108.5082 110.5402 109.0746 107.3792 110.2691 109.5795 111.0877 110.0818 108.166 107.609 114.5892 108.6336 109.5613 109.3361 109.6652 104.5728 117.7405 125.3881 116.8516 127.8695 122.6352 109.4927 119.527 133.8167 106.6544 105.7783 132.9782 121.2435 110.7361 111.373 110.7411 108.0208 107.8242 108.0112 110.4814 110.423 113.2662 106.1791 108.1245 108.0787 107.7644 121.0073 131.2283 120.5748 120.0785 119.3467 116.6972 122.1489 121.1537 121.9936 119.0638 118.9425 109.6439 108.3444 108.3407 109.858 109.8593 110.7584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 15 15 19 19 12 12 19 19 12 12 12 15 15 15 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 5 5 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 13 13 13 24 24 24 5 5 5 8 8 8 24 24 24 4 4 25 25 26 26 3 3 16 16 3 3 10 10 9 9 12 12 9 9 11 11 7 7 10 10 2 2 10 10 9 9 36 36 12 12 37 37 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 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 3 7 21 3 7 21 6 27 28 6 27 28 32 33 34 32 33 34 10 17 10 17 11 35 11 35 39 40 41 39 40 41 1 7 21 1 7 21 1 7 21 6 22 23 6 22 23 6 22 23 10 16 10 16 10 16 11 25 26 11 25 26 11 25 26 8 13 24 8 13 24 8 13 24 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 10 15 11 12 11 12 18 36 18 36 7 15 7 15 2 17 2 17 2 35 2 35 18 37 18 37 17 38 17 38 16 38 16 38 -50.5295 78.6351 -168.1461 76.4548 -154.3807 -41.1618 52.3822 -70.2045 176.117 -74.7695 162.6439 48.9654 175.7195 58.5598 -62.8093 -56.6748 -173.8346 64.7963 0.0639 -179.9953 -179.9664 -0.0256 0.0576 -179.8996 -179.9125 0.1303 -179.9519 -60.0612 60.1579 0.0137 119.9044 -119.8765 51.7553 -74.8634 170.3174 174.8966 48.2779 -66.5414 -67.5162 165.8651 51.0459 -53.2377 68.5743 -174.5591 -176.5315 -54.7194 62.1471 65.4544 -172.7336 -55.867 -24.7066 156.9659 98.6564 -79.671 -142.5185 39.154 -175.876 62.8022 -55.9675 -47.4404 -168.7622 72.4681 68.5577 -52.7641 -171.5338 54.1962 177.0272 -65.4757 -67.9181 54.9129 172.4099 175.7128 -61.4562 56.0408 -54.1245 68.0812 -177.8039 -176.9493 -54.7436 59.3714 65.2068 -172.5875 -58.4725 178.18 -61.5961 58.6191 -58.8874 61.3365 -178.4483 59.9908 -179.7853 -59.5701 23.6148 -156.9703 144.6371 -35.948 -98.043 81.3719 1.4079 -179.2379 179.8796 -0.7662 178.9952 -1.0128 0.6545 -179.3536 -0.8207 179.62 179.7562 0.1968 -179.6191 0.4316 -0.1598 179.8908 -179.6214 0.3299 -0.1528 179.7985 -179.8999 -0.0125 0.0335 179.9209 -0.2274 179.8421 179.7806 -0.1499 -0.1301 179.8005 179.9813 -0.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11500 LenP2D= 37663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00532 0.00645 0.00775 0.00847 0.00903 0.01049 0.01164 0.01469 0.01622 0.01666 0.01982 0.02025 0.02052 0.02072 0.02086 0.02100 0.02118 0.02231 0.02369 0.02486 0.02999 0.03528 0.03694 0.04091 0.04365 0.04492 0.04897 0.04971 0.05331 0.05358 0.05468 0.05546 0.05549 0.05793 0.05980 0.06567 0.06861 0.07117 0.07393 0.07588 0.07601 0.08179 0.08634 0.08927 0.09550 0.10048 0.11488 0.12890 0.14951 0.15528 0.15865 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16089 0.16255 0.16752 0.17689 0.18642 0.20498 0.22150 0.23196 0.23480 0.24377 0.24805 0.24891 0.24999 0.26075 0.27440 0.27847 0.28179 0.29650 0.30111 0.32247 0.32975 0.33511 0.33673 0.33865 0.33912 0.33938 0.33977 0.34013 0.34041 0.34074 0.34151 0.34188 0.34215 0.34231 0.34240 0.34411 0.34475 0.34481 0.34538 0.34675 0.35071 0.35271 0.35485 0.35735 0.35988 0.36179 0.39545 0.40959 0.41574 0.44094 0.44688 0.45157 0.46320 0.46810 0.49687 0.52022 RFO step: Lambda=-8.23542341D-07. 1 2 3 0.00135075 0.00000140 0.00000000 0.00000128 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.81366 2.80631 2.79289 2.64993 2.68241 2.76303 2.99024 2.94488 2.87898 2.09918 2.95940 2.09480 2.92866 2.09750 2.09337 2.94184 2.91454 2.10070 2.85227 2.08775 2.09455 2.09653 2.09188 2.66750 2.66397 2.71830 2.69748 2.63318 2.67486 2.09145 2.09294 2.09006 2.08908 2.08855 2.11236 2.05853 2.70413 2.07311 2.67326 2.07014 2.07203 2.08222 2.09096 2.09078 1.97604 1.98988 1.98939 1.89559 2.18798 2.19957 1.92362 1.94160 1.87092 1.95383 1.86825 1.90211 1.95491 1.92371 1.86587 1.98974 1.86540 1.85621 1.94657 1.91253 1.90926 1.91119 1.92634 1.85573 1.90256 1.95195 1.88471 1.93711 1.89098 1.89483 1.91519 1.88058 1.91471 1.96934 1.92691 1.85547 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0.00171 -0.00046 0.00067 0.00080 0.00000 0.00014 -0.00160 -0.00300 0.00032 -0.00108 0.00131 0.00059 -0.00050 -0.00123 0.00051 -0.00162 0.00225 0.00012 -0.00118 -0.00147 -0.00023 -0.00052 0.00034 0.00035 0.00021 0.00022 -0.00021 -0.00022 0.00007 0.00006 2.81267 2.80514 2.79175 2.64977 2.68254 2.76284 2.99082 2.94516 2.87878 2.09915 2.95969 2.09474 2.92869 2.09742 2.09334 2.94245 2.91424 2.10066 2.85231 2.08768 2.09462 2.09648 2.09188 2.66768 2.66402 2.71827 2.69721 2.63331 2.67500 2.09142 2.09295 2.09006 2.08915 2.08855 2.11255 2.05855 2.70419 2.07314 2.67332 2.07010 2.07200 2.08218 2.09097 2.09078 1.97663 1.99063 1.98989 1.89554 2.18814 2.19943 1.92348 1.94196 1.87088 1.95386 1.86807 1.90205 1.95492 1.92439 1.86627 1.98951 1.86482 1.85592 1.94646 1.91277 1.90896 1.91133 1.92645 1.85566 1.90251 1.95232 1.88475 1.93716 1.89050 1.89487 1.91549 1.88106 1.91464 1.96867 1.92686 1.85549 1.99958 1.89946 1.88546 1.88778 1.92431 1.86241 2.02896 2.21638 2.03776 2.23246 2.14491 1.90564 2.07433 2.35880 1.85005 1.85966 2.32209 2.10140 1.94532 1.93334 1.94196 1.88025 1.88223 1.87796 1.90526 1.90687 2.01258 1.88083 1.87680 1.87722 1.91386 2.09216 2.27716 2.10585 2.09848 2.07885 2.03789 2.13912 2.10616 2.13851 2.07248 2.07219 1.91064 1.94031 1.93967 1.88935 1.88976 1.89271 -0.91818 1.31710 -2.95549 1.39606 -2.65184 -0.64125 0.94097 -1.17435 3.09305 -1.37363 2.79423 0.77845 3.02810 0.97533 -1.14077 -0.94720 -2.99996 1.16712 0.00673 -3.12628 3.13574 0.00273 -0.00654 3.13308 -3.13545 0.00418 -3.13639 -1.04986 1.06016 -0.00954 2.07699 -2.09618 0.93105 -1.26918 2.96924 3.10913 0.90890 -1.13587 -1.09603 2.98692 0.94215 -0.96332 1.15606 -3.09918 -3.13457 -1.01519 1.01276 1.06552 -3.09828 -1.07034 -0.46862 2.68779 1.69229 -1.43448 -2.52791 0.62850 -3.09122 1.04189 -0.97128 -0.87505 -3.02513 1.24488 1.17486 -0.97521 -2.98839 0.95060 3.09947 -1.09969 -1.16962 0.97925 3.06328 3.07638 -1.05794 1.02609 -0.93888 1.18284 -3.06996 -3.09678 -0.97505 1.05532 1.10776 -3.05370 -1.02332 3.11540 -1.07447 1.01373 -1.03867 1.05464 -3.14033 1.03735 3.13066 -1.06432 0.43189 -2.70856 2.52948 -0.61097 -1.68070 1.46203 0.03778 -3.12602 -3.11706 0.00232 3.11811 -0.02614 -0.00860 3.13034 -0.01822 3.12254 -3.14007 0.00069 -3.12765 0.00666 -0.00461 3.12970 -3.13911 0.00472 0.00352 -3.13583 3.12320 -0.01125 -0.00885 3.13988 0.00637 -3.13927 -3.13259 0.00495 0.00261 -3.13493 3.13720 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000035 0.008232 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.665854e-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 R42 R43 R44 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 4 8 14 12 15 19 4 5 9 20 7 21 6 22 23 8 13 24 11 25 26 27 28 10 16 11 12 15 17 29 30 31 32 33 34 35 18 36 18 37 38 39 40 41 1.4889 1.485 1.4779 1.4023 1.4195 1.4621 1.5824 1.5584 1.5235 1.1108 1.566 1.1085 1.5498 1.1099 1.1078 1.5568 1.5423 1.1116 1.5094 1.1048 1.1084 1.1094 1.107 1.4116 1.4097 1.4385 1.4274 1.3934 1.4155 1.1067 1.1075 1.106 1.1055 1.1052 1.1178 1.0893 1.431 1.097 1.4146 1.0955 1.0965 1.1019 1.1065 1.1064 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 8 12 12 15 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 6 6 22 5 5 5 8 8 13 4 4 4 11 11 25 1 1 1 6 6 27 3 3 10 9 9 11 7 7 10 2 2 10 6 6 6 29 29 30 1 1 1 32 32 33 2 2 11 9 9 18 12 12 18 16 16 17 2 2 2 39 39 40 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 14 14 15 19 19 5 9 20 9 20 20 3 7 21 7 21 21 6 22 23 22 23 23 8 13 24 13 24 24 11 25 26 25 26 26 6 27 28 27 28 28 10 16 16 11 12 12 10 15 15 10 17 17 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 113.2189 114.0115 113.9838 108.6091 125.3618 126.0259 110.2156 111.2454 107.1959 111.946 107.043 108.9827 112.0083 110.2205 106.9067 114.0034 106.8796 106.3532 111.5303 109.5802 109.3923 109.5029 110.3712 106.3256 109.0084 111.8386 107.986 110.9883 108.3451 108.5658 109.7322 107.7494 109.7046 112.8348 110.404 106.3106 114.5809 108.7947 107.9801 108.1793 110.2872 106.7304 116.2395 126.9857 116.7692 127.9198 122.889 109.1832 118.8458 135.1519 106.0023 106.5437 133.0614 120.3935 111.4548 110.7552 111.2592 107.7399 107.8536 107.6086 109.1256 109.2257 115.3004 107.7984 107.5588 107.5803 109.661 119.8782 130.4603 120.644 120.2449 119.1109 116.7694 122.5637 120.6656 122.5318 118.7447 118.7231 109.4657 111.1717 111.1174 108.2581 108.2853 108.4522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 15 15 19 19 12 12 19 19 12 12 12 15 15 15 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 5 5 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 13 13 13 24 24 24 5 5 5 8 8 8 24 24 24 4 4 25 25 26 26 3 3 16 16 3 3 10 10 9 9 12 12 9 9 11 11 7 7 10 10 2 2 10 10 9 9 36 36 12 12 37 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 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 3 7 21 3 7 21 6 27 28 6 27 28 32 33 34 32 33 34 10 17 10 17 11 35 11 35 39 40 41 39 40 41 1 7 21 1 7 21 1 7 21 6 22 23 6 22 23 6 22 23 10 16 10 16 10 16 11 25 26 11 25 26 11 25 26 8 13 24 8 13 24 8 13 24 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 10 15 11 12 11 12 18 36 18 36 7 15 7 15 2 17 2 17 2 35 2 35 18 37 18 37 17 38 17 38 16 38 16 -52.6023 75.4559 -169.3579 79.8756 -152.0662 -36.8801 53.9005 -67.3033 177.2201 -78.5909 160.2054 44.7288 173.629 56.0111 -65.2321 -54.2605 -171.8783 66.8784 0.2779 -179.2791 179.6679 0.111 -0.2237 179.5566 -179.6087 0.1717 -179.7102 -60.1568 60.7365 -0.425 119.1284 -119.9783 53.3683 -72.6526 170.1403 178.1516 52.1307 -65.0764 -62.7932 171.1859 53.9788 -55.2082 66.2081 -177.5923 -179.5891 -58.1728 58.0267 61.049 -177.5346 -61.3351 -26.8511 154.0355 96.954 -82.1594 -144.8321 36.0545 -177.121 59.6695 -55.6623 -50.1666 -173.3761 71.2921 67.3441 -55.8654 -171.1972 54.4613 177.5666 -63.0443 -67.0 56.1054 175.4944 176.2811 -60.6136 58.7754 -53.7878 67.7534 -175.8603 -177.3997 -55.8585 60.5278 63.4904 -174.9684 -58.5821 178.5549 -61.5088 58.1328 -59.4691 60.4672 -179.8912 59.5082 179.4445 -60.9139 24.6973 -155.3465 144.8592 -35.1845 -96.3406 83.6156 2.1005 -179.0478 -178.6926 0.1591 178.6162 -1.5434 -0.4931 179.3472 -0.9519 179.0802 -179.931 0.1011 -179.2765 0.3482 -0.2356 179.3891 -179.8871 0.3632 0.073 -179.6767 179.0136 -0.5605 -0.494 179.9319 0.346 -179.8866 -179.4961 0.2712 0.1618 -179.6056 179.7444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.992908 0.000000 2.554093 4.669711 0.000000 1.476133 4.615431 1.582810 0.000000 2.973182 5.424122 1.534296 2.567711 0.000000 2.531263 6.678959 2.522857 2.946081 1.532356 0.000000 2.496181 3.704903 2.657981 1.577480 3.285575 3.828708 0.000000 1.470126 6.579994 2.927685 2.454257 2.525812 1.537742 3.144142 0.000000 3.869860 3.546454 1.515141 2.550240 2.506033 3.863540 3.010136 4.311046 0.000000 4.237580 2.200757 2.495438 2.799593 3.383533 4.677356 2.507119 4.783890 1.399254 0.000000 3.805386 2.226590 2.978763 2.518840 3.755118 4.746906 1.491837 4.422170 2.523255 1.409681 0.000000 5.602455 1.378249 3.793542 4.153353 4.593491 5.976628 3.681338 6.144442 2.439487 1.381425 2.279289 0.000000 3.856530 7.619475 3.876987 4.347696 2.515660 1.528827 4.930405 2.520255 5.019132 5.760460 5.802487 6.961811 0.000000 1.462876 7.000651 3.168124 2.436217 3.758145 3.134810 3.768574 2.426699 4.529041 5.140029 4.923854 6.474149 4.495980 0.000000 5.080167 1.381318 4.313296 3.849486 5.032794 6.064738 2.637557 5.693368 3.599401 2.233590 1.375019 2.264777 7.018443 6.201818 0.000000 5.101207 4.123490 2.589520 3.863799 3.312740 4.721363 4.400778 5.457095 1.398493 2.383577 3.736377 2.777242 5.743717 5.551021 4.574624 0.000000 6.538389 2.543333 4.371637 5.094709 5.113267 6.593399 4.908840 7.021825 2.859798 2.419669 3.604594 1.395325 7.529466 7.249550 3.640767 2.457253 0.000000 6.291477 3.732308 3.861164 4.940390 4.547816 6.021397 5.164006 6.692909 2.433456 2.744667 4.139661 2.384873 6.958052 6.817098 4.581455 1.403339 1.406258 0.000000 7.408875 1.446978 6.096533 6.044834 6.814159 8.096039 5.063437 7.994915 4.893842 3.607407 3.621910 2.510798 8.973717 8.411841 2.500722 5.254657 3.171744 4.551339 0.000000 2.847977 5.480964 1.098172 2.187125 2.157106 2.795131 3.562927 3.332300 2.123135 3.305935 3.909803 4.496937 4.208405 2.919709 5.216424 2.757626 4.863100 4.117636 6.876489 0.000000 2.098033 4.624098 2.169453 1.101796 3.481653 3.887570 2.137219 3.378467 2.801565 2.970890 2.759612 4.182716 5.354824 2.528337 3.939442 3.984550 5.077415 4.960232 5.991780 2.409979 0.000000 3.392090 4.953555 2.175510 2.879436 1.098425 2.167247 3.030963 2.831370 2.716050 3.185349 3.378445 4.293785 2.715943 4.468773 4.518054 3.611104 4.942817 4.622187 6.287041 3.070256 3.879403 0.000000 3.968094 5.886800 2.170245 3.522770 1.097758 2.164319 4.280847 3.476078 2.768892 3.853016 4.517470 4.882270 2.765118 4.537037 5.721826 3.095751 5.111522 4.314609 7.210694 2.464437 4.307189 1.756532 0.000000 2.826785 7.322768 2.788377 3.341883 2.149486 1.097486 4.533166 2.161520 4.190108 5.206476 5.423441 6.501808 2.131695 2.883012 6.783333 4.868517 6.987881 6.246033 8.754273 2.611596 4.071738 3.059520 2.451845 0.000000 2.764784 4.131788 3.581737 2.202415 4.284573 4.604078 1.096678 3.620011 3.964488 3.345998 2.133495 4.369098 5.703915 3.926823 2.888823 5.338607 5.664544 6.036783 5.360743 4.348516 2.407720 4.069187 5.312708 5.251271 0.000000 2.734033 4.160068 3.023209 2.221005 3.111361 3.527752 1.095725 2.848505 3.486314 3.055741 2.108426 4.177559 4.343858 4.168135 3.084980 4.835050 5.378947 5.615660 5.463680 4.021599 3.063743 2.580908 4.127093 4.425511 1.769283 0.000000 2.096671 6.275114 3.370696 2.775125 2.826120 2.164705 2.871284 1.097245 4.528119 4.729039 4.154838 6.018624 2.711371 3.346743 5.292858 5.752430 7.010605 6.861559 7.630747 4.037596 3.785048 2.690854 3.827453 3.063317 3.316445 2.237427 0.000000 2.109047 7.638267 3.925274 3.397108 3.476293 2.169550 4.098979 1.098091 5.361708 5.866406 5.453505 7.231818 2.753545 2.593370 6.695530 6.463754 8.106520 7.736885 9.045717 4.151758 4.186001 3.825016 4.307069 2.481504 4.394680 3.782854 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5.210646 6.709062 4.986911 7.123561 2.910317 2.466913 3.674038 1.415474 7.684982 7.336786 3.691010 2.495200 0.000000 6.335079 3.780624 3.915233 4.978882 4.659329 6.137167 5.225682 6.787767 2.468060 2.775022 4.197332 2.410080 7.121016 6.895035 4.625812 1.430962 1.414631 0.000000 7.511933 1.462132 6.174524 6.119633 6.908938 8.229065 5.175321 8.119701 4.982460 3.688633 3.711637 2.545081 9.134509 8.519969 2.567897 5.333814 3.218827 4.606237 0.000000 2.790490 5.586746 1.110839 2.185673 2.162680 2.782032 3.558741 3.294795 2.157769 3.342987 3.943602 4.588437 4.219867 2.940491 5.268290 2.815627 4.961147 4.206755 6.997985 0.000000 2.098974 4.684522 2.179756 1.108522 3.505326 3.943356 2.158446 3.402513 2.811649 2.977475 2.772549 4.222243 5.423505 2.545177 3.962563 3.989190 5.114997 4.981245 6.063993 2.431473 0.000000 3.370899 5.023153 2.195407 2.860383 1.109948 2.186863 2.951742 2.819546 2.789335 3.211738 3.350427 4.377325 2.773802 4.531360 4.510100 3.751908 5.069063 4.774267 6.379351 3.087066 3.878447 0.000000 3.981321 5.924267 2.191349 3.537338 1.107763 2.196402 4.238308 3.501559 2.784372 3.839799 4.494421 4.916488 2.822166 4.659961 5.708018 3.175639 5.170438 4.400207 7.264145 2.495102 4.339059 1.774929 0.000000 2.835051 7.416921 2.811711 3.376749 2.168297 1.111644 4.531999 2.179127 4.216347 5.233561 5.449342 6.578145 2.169385 2.985613 6.828750 4.918232 7.067973 6.321069 8.864378 2.563846 4.106418 3.089029 2.500043 0.000000 2.723706 4.273239 3.564151 2.174383 4.229841 4.567068 1.104788 3.550110 4.014831 3.413263 2.189282 4.482301 5.667881 3.890234 2.988035 5.399900 5.783823 6.128047 5.528275 4.338955 2.426627 3.971340 5.264645 5.213224 0.000000 2.724002 4.298037 2.980777 2.202621 3.019116 3.471773 1.108389 2.800658 3.517959 3.108503 2.161756 4.281777 4.299421 4.177878 3.183312 4.885447 5.486879 5.697217 5.629257 3.974820 3.079761 2.446094 4.030180 4.371461 1.771128 0.000000 2.120799 6.366342 3.378556 2.787239 2.808102 2.175322 2.844652 1.109434 4.573885 4.763940 4.163665 6.100082 2.740328 3.400680 5.327585 5.826329 7.107702 6.955658 7.743425 4.003394 3.798463 2.643722 3.824197 3.084662 3.220617 2.169037 0.000000 2.108465 7.747249 3.947580 3.418360 3.498525 2.200887 4.097279 1.106975 5.409759 5.912090 5.483359 7.326084 2.809877 2.608549 6.750780 6.533255 8.209359 7.831431 9.174164 4.102724 4.192485 3.838535 4.358686 2.509065 4.314371 3.751180 1.778570 0.000000 4.222820 8.710960 4.765890 5.037553 3.530129 2.202791 5.633783 2.815325 6.056500 6.788771 6.704426 8.090404 1.106749 4.733585 7.956379 6.854074 8.717669 8.137755 10.102084 4.910106 5.995578 3.804023 3.831623 2.522857 6.210978 4.991226 3.091049 2.617993 0.000000 4.191188 7.454146 4.260235 4.581022 2.833243 2.194541 4.753313 2.813034 5.271205 5.761610 5.623268 6.943856 1.107537 5.171117 6.737697 6.133884 7.634278 7.246654 8.767936 4.780370 5.666152 2.590396 3.206348 3.099033 5.459120 3.913334 2.538824 3.177471 1.788437 0.000000 4.743756 8.092588 4.276137 5.068383 2.813504 2.199770 5.667470 3.525051 5.275187 6.141052 6.385874 7.296601 1.106014 5.346352 7.602794 5.797016 7.696322 6.998429 9.431968 4.450353 6.037932 3.104357 2.622439 2.528703 6.496127 5.066990 3.765115 3.826140 1.788499 1.786346 0.000000 2.115896 8.059534 4.208936 3.427427 4.556057 3.621382 4.555983 2.692278 5.621838 6.197878 5.857503 7.586361 4.748653 1.105491 7.120892 6.655636 8.402242 7.962071 9.476608 3.927501 3.570332 5.194782 5.366941 3.326579 4.516336 4.777472 3.589848 2.340129 4.611676 5.325840 5.559355 0.000000 2.116961 6.972268 3.657727 2.709866 4.591664 4.237312 3.928876 3.422567 4.775711 5.234933 4.965750 6.510163 5.658019 1.105214 6.142324 5.778655 7.302791 6.952202 8.331293 3.344155 2.304939 5.224755 5.403680 3.997740 3.830899 4.548574 4.196139 3.605982 5.826081 6.156625 6.376196 1.786209 0.000000 2.201326 7.364681 3.061838 2.877640 3.645278 3.093780 4.374628 2.887087 4.408483 5.283169 5.356939 6.626295 4.476852 1.117811 6.697736 5.207135 7.205424 6.560380 8.796405 2.420592 2.928841 4.538465 4.233897 2.494087 4.682628 4.744307 3.930426 3.055142 4.636809 5.215477 5.012071 1.793660 1.793683 0.000000 5.641757 2.177636 5.233238 4.544113 5.880719 6.819309 3.179156 6.253361 4.689041 3.335441 2.257925 3.312852 7.724065 6.806989 1.089325 5.707250 4.674600 5.688412 2.832099 6.182595 4.628358 5.264868 6.616743 7.580737 3.154061 3.568480 5.713799 7.184410 8.518946 7.270979 8.315495 7.582683 6.648440 7.382473 0.000000 5.354784 5.287854 2.891549 4.328198 3.505422 4.748444 5.153962 5.667612 2.179158 3.409556 4.717484 3.918669 5.768844 5.633156 5.660671 1.097042 3.472055 2.186000 6.421143 2.709325 4.442188 4.087047 3.024297 4.633952 6.111392 5.539974 6.122552 6.579228 6.683343 6.189268 5.541299 6.630917 5.881642 5.026610 6.741887 0.000000 7.664738 2.964296 5.523687 6.196839 6.269412 7.781327 5.940536 8.195160 4.005525 3.475644 4.543190 2.207444 8.708737 8.402573 4.282392 3.484294 1.095470 2.186777 3.078406 6.039147 6.123660 6.072451 6.181805 8.149803 6.675784 6.429179 8.135234 9.285647 9.757096 8.614451 8.683432 9.472312 8.322762 8.277507 5.141784 4.366887 0.000000 7.273315 4.718383 4.801083 5.967755 5.459673 6.909269 6.304698 7.688838 3.448530 3.871287 5.293077 3.406429 7.827763 7.726675 5.670614 2.181511 2.166625 1.096469 5.352680 4.934666 5.937276 5.645000 5.027537 6.993997 7.210457 6.756966 7.913362 8.704059 8.840404 8.012909 7.578780 8.788876 7.787133 7.280693 6.715822 2.491980 2.500360 0.000000 7.780146 2.103733 6.760239 6.478813 7.459030 8.674050 5.345659 8.393778 5.722853 4.347576 4.011189 3.425982 9.547260 8.846369 2.666430 6.248077 4.277066 5.638059 1.101865 7.636320 6.430939 6.850893 7.928101 9.375528 5.513106 5.752939 7.917605 9.404455 10.466380 9.099951 9.939807 9.738598 8.625190 9.246826 2.478673 7.344279 4.180101 6.429053 0.000000 7.983853 2.128556 6.579324 6.551799 7.484024 8.821348 5.782256 8.727464 5.309130 4.124526 4.318291 2.888708 9.832194 8.848719 3.287467 5.490437 3.251683 4.623622 1.106488 7.277578 6.324198 7.084656 7.796661 9.353935 6.090174 6.380679 8.458810 9.775251 10.795982 9.558622 10.104780 9.846672 8.552034 9.074280 3.589243 6.541110 2.912267 5.247792 1.789517 0.000000 8.114661 2.127812 6.582041 6.724297 7.133225 8.523438 5.788310 8.567201 5.319343 4.128542 4.323493 2.891413 9.293969 9.177826 3.291426 5.506814 3.259085 4.638408 1.106394 7.431333 6.792015 6.531832 7.361361 9.193395 6.266734 6.089513 8.149635 9.645577 10.308572 8.875948 9.491972 10.135883 9.088751 9.386448 3.595304 6.562429 2.917795 5.265684 1.789748 1.795378 0.000000 0.7214275 0.2453681 0.2172017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11461 LenP2D= 37394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.085473500644 -769.179471957781 -0.093998457137 -769.375552861985 -0.196080904204 -768.926385024646 0.449167837340 -769.389771546418 -0.463386521772 -769.441314410323 -0.051542863905 -769.441614853932 -0.000300443609 -769.441642727483 -0.000027873552 -769.441652770891 -0.000010043408 -769.441694002449 -0.000041231558 -769.441694463071 -0.000000460622 -769.441694418275 0.000000044796 -769.441694790923 -0.000000372648 -769.441694805416 -0.000000014492 -769.441694806455 -0.000000001039 -769.441694806491 -0.000000000036 -769.441694806488 0.000000000004 -769.441694806 17 7.665616505098e+02 -4.735999864190e+03 1.725931713905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59442914e-01 1.49842611e-01 -1.82335585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001479734 0.003199939 0.004450550 0.027794773 0.005988616 -0.005343548 0.010990321 0.008517628 -0.000675721 0.010742337 0.007584544 -0.008182918 -0.004913763 0.000337884 0.002336026 -0.002047626 -0.002059294 -0.009254271 -0.001085577 -0.006036261 0.002827631 -0.000052641 0.002837448 -0.005091929 -0.007248380 -0.002692490 0.002958988 -0.031288065 -0.008881145 0.006192474 -0.019544019 0.012834612 0.000858763 0.023625979 -0.002718354 -0.002486272 -0.002701357 -0.000756755 0.001563185 -0.002547763 0.006651610 0.005557810 -0.008153318 0.011669426 -0.001091999 -0.013350218 -0.000394243 0.002484475 0.006743868 -0.009108345 0.000989133 0.015980940 -0.004035948 -0.001559435 -0.003091235 -0.004566923 0.001394559 -0.005647735 -0.003074659 0.004621147 -0.000972878 0.000257486 0.004929192 0.003305229 0.003778784 -0.004804957 0.001569767 -0.006391737 -0.000640042 -0.002765866 -0.003564527 0.007633591 -0.006310211 0.003926390 0.002451177 -0.008049107 0.001015946 -0.005757929 0.005041279 0.001973913 -0.007056686 -0.005593134 0.001581288 0.004019238 -0.007819180 0.001529727 -0.001300444 0.003176432 0.003611938 -0.005661929 0.000276142 -0.006816193 -0.002355175 -0.006191086 0.001575343 -0.002397092 0.004698300 0.002005980 0.004265326 -0.002415533 -0.013103540 0.005124666 0.000639635 0.004301901 -0.000870896 -0.004165302 -0.005177788 0.002313987 0.007479075 -0.002339593 -0.000243086 0.002682912 -0.005065740 0.000897274 0.002514376 0.004365054 -0.001288059 0.010663233 -0.000322043 0.003575038 0.009509128 -0.002439881 -0.005381841 0.031288065 0.007079513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.454990987135 -769.455015508254 -0.000024521119 -769.455014504822 0.000001003432 -769.455015948335 -0.000001443513 -769.455015991827 -0.000000043492 -769.455016007486 -0.000000015660 -769.455016007929 -0.000000000443 -769.455016007939 -0.000000000010 -769.455016007892 0.000000000048 -769.455016008 9 7.654187695471e+02 -4.698331583605e+03 1.707801550360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|41 H 1S|2S 1.15935 0.83091 0.82440 0.75528 0.89405 1.23452 0.89197 0.03699 0.42649 0.01008 1.15915 0.83110 0.82228 0.69610 0.96476 0.97794 1.14675 0.05634 0.10687 0.39573 1.17430 0.81395 0.71454 0.65934 0.87037 0.87423 0.88190 0.04570 0.10412 0.12245 1.17441 0.81401 0.72490 0.62567 0.79067 0.85512 0.92052 0.02239 0.06855 0.15401 1.17432 0.81411 0.72194 0.65296 0.86150 0.91452 0.87333 0.09569 0.25811 0.13125 1.17433 0.81412 0.72353 0.53668 0.86316 0.87137 0.87746 0.05196 0.03991 0.04491 1.17424 0.81411 0.71974 0.67464 0.86202 0.90747 0.90961 0.13531 0.23383 0.17206 1.17434 0.81413 0.72953 0.64921 0.90296 0.87934 0.84381 0.20742 0.12065 0.15046 1.17436 0.81377 0.75334 0.40234 0.90334 0.91625 0.77587 -0.21610 -0.18509 0.16372 1.17424 0.81364 0.74308 0.52158 0.91083 0.91946 0.82282 -0.01609 0.07153 0.25173 1.17426 0.81387 0.74379 0.37961 0.90519 0.89337 0.82882 -0.14955 -0.14157 0.18792 1.17429 0.81386 0.75777 0.31744 0.91650 0.85783 0.83283 -0.04133 -0.07575 0.18928 1.17426 0.81430 0.72314 0.71410 0.90696 0.91615 0.88016 0.21549 0.23561 0.16680 1.17429 0.81430 0.73392 0.68848 0.91167 0.92838 0.83428 0.20844 0.21801 0.13507 1.17434 0.81412 0.74777 0.54565 0.84795 0.89737 0.85426 0.09515 0.20931 0.27292 1.17435 0.81405 0.74475 0.57373 0.90805 0.91596 0.79988 0.14362 0.16065 0.27227 1.17432 0.81413 0.74430 0.54637 0.93125 0.89309 0.80660 0.15869 0.05441 0.25655 1.17441 0.81416 0.75242 0.52154 0.90610 0.91534 0.77771 -0.00867 0.11440 0.24413 1.17423 0.81443 0.73468 0.70265 0.78795 0.95528 0.95486 0.09221 0.20634 0.21045 0.51546 0.26060 0.51777 0.25212 0.51312 0.26896 0.51490 0.26497 0.51715 0.27325 0.51142 0.25376 0.51345 0.26421 0.51617 0.27614 0.51637 0.28025 0.51096 0.27640 0.51000 0.28161 0.51043 0.27271 0.51349 0.26487 0.51353 0.25980 0.51235 0.29863 0.51607 0.22385 0.51670 0.25068 0.51558 0.25528 0.51672 0.27152 0.51146 0.25950 0.51034 0.25379 0.51036 0.25375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.064035 -0.157001 -0.260888 -0.150246 -0.497725 0.002572 -0.603026 -0.471851 0.498205 -0.212826 0.364290 0.257284 -0.746963 -0.646831 -0.458828 -0.507309 -0.379717 -0.211547 -0.633072 0.223938 0.230116 0.217918 0.220133 0.209592 0.234825 0.222334 0.207693 0.203372 0.212637 0.208384 0.216854 0.221646 0.226667 0.189017 0.260085 0.232614 0.229132 0.211754 0.229041 0.235873 0.235890 0.00000 4.41352419e-01 2.11561212e-01 -1.57777027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1218 0.5377 -0.4010 1.3071 -95.2698 -111.7172 -116.0517 8.0639 -3.8866 -3.1582 12.4098 -4.0377 -8.3721 8.0639 -3.8866 -3.1582 106.2933 -2.9970 9.9982 34.5983 15.5679 -6.9438 0.4428 7.6986 1.3003 -4.9061 -4655.9743 -1402.0495 -779.5601 46.2642 -97.0302 26.5296 -44.5825 -37.2813 12.6680 -1071.4651 -1007.8569 -383.0929 -30.2803 -7.8173 -8.2018 0 -769.455016 6.483E-9 8.892E-5 9.2263891,-3.0019079,-6.2244811,5.9952958,-2.8896156,-2.3480349 C01 [X(C17H22N2)] 0.4413524 0.2115612 -0.157777 @ 0.000028063 -0.000303924 -0.000000933 -0.000028697 -0.000105484 -0.000080354 0.000014909 -0.000137716 0.000042698 -0.000408358 0.000219956 0.000014146 0.000004714 0.000054571 -0.000040685 0.000003262 -0.000088655 -0.000058734 -0.000003491 0.000041889 -0.000008109 0.000155890 0.000187890 0.000363852 -0.000107686 0.000072578 0.000006420 0.000173560 0.000020349 -0.000115721 -0.000125274 -0.000139899 -0.000052056 -0.000123691 0.000062869 -0.000004376 0.000043872 0.000038508 0.000057991 0.000162881 0.000080127 -0.000333951 0.000159975 0.000154963 0.000194666 0.000030827 0.000008419 0.000012771 0.000102527 -0.000019175 0.000043352 -0.000004379 -0.000049489 0.000023582 0.000033194 0.000025962 -0.000029460 0.000045321 0.000002688 0.000011850 0.000042290 -0.000041475 -0.000024724 0.000011291 -0.000019165 0.000013060 -0.000000364 -0.000013121 0.000018347 -0.000028994 0.000010760 -0.000006300 0.000065587 -0.000007143 0.000000640 0.000006614 -0.000022000 0.000000906 -0.000059073 -0.000002167 -0.000023282 -0.000038860 -0.000011604 -0.000075132 -0.000009383 -0.000005590 -0.000000062 -0.000017066 -0.000003714 -0.000018385 -0.000008959 -0.000012507 -0.000010592 -0.000033688 0.000019644 0.000067074 -0.000029864 0.000005021 0.000042280 -0.000020300 -0.000014662 0.000024936 -0.000004286 0.000004193 -0.000023253 -0.000028614 -0.000012465 -0.000002365 -0.000003018 0.000008473 -0.000018627 -0.000001612 0.000000496 -0.000010794 -0.000003036 -0.000008664 -0.000009278 -0.000011886 0.000001001 0.000003478 0.000015800 -0.000001739 0.000005124 232.19529999999992 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000100076 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15721.inp" -scrdir="/scratch/" chk=000100076-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 000100076 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000348 0.000086 0.161242 0.027022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.716125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.6562516650 234 544 234 69 69 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079594 0.000000 2.546874 4.732951 0.000000 1.488923 4.675821 1.582365 0.000000 2.968367 5.500735 1.558362 2.576154 0.000000 2.559721 6.794492 2.569623 2.998350 1.549777 0.000000 2.506240 3.796798 2.640546 1.566046 3.247108 3.834019 0.000000 1.485036 6.686155 2.949178 2.483074 2.529213 1.556757 3.139509 0.000000 3.884451 3.622623 1.523489 2.563592 2.554234 3.926893 3.041379 4.360831 0.000000 4.257701 2.268024 2.493026 2.801768 3.404171 4.731771 2.538168 4.828471 1.411580 0.000000 3.826871 2.299452 2.978550 2.515303 3.753371 4.787171 1.509355 4.450326 2.560754 1.438463 0.000000 5.665361 1.402284 3.841971 4.196738 4.667550 6.080941 3.751958 6.236862 2.493681 1.427443 2.335844 0.000000 3.901102 7.759567 3.945010 4.412758 2.561020 1.542307 4.946705 2.553852 5.114599 5.843046 5.860585 7.096816 0.000000 1.477931 7.099296 3.237073 2.488383 3.847089 3.246919 3.796444 2.484728 4.587346 5.189900 4.964988 6.560439 4.613129 0.000000 5.125055 1.419471 4.327969 3.863715 5.048665 6.124924 2.683649 5.745484 3.640513 2.261839 1.393421 2.291655 7.097312 6.253653 0.000000 5.121322 4.191889 2.625349 3.886160 3.411651 4.815690 4.443371 5.529086 1.409710 2.402572 3.783594 2.822272 5.883631 5.611657 4.619842 0.000000 6.599594 2.584660 4.428271 5.142928 5.210646 6.709061 4.986911 7.123561 2.910317 2.466912 3.674038 1.415474 7.684982 7.336786 3.691009 2.495200 0.000000 6.335079 3.780624 3.915233 4.978882 4.659329 6.137167 5.225682 6.787767 2.468060 2.775022 4.197333 2.410080 7.121016 6.895036 4.625812 1.430962 1.414631 0.000000 7.511934 1.462133 6.174524 6.119633 6.908938 8.229065 5.175321 8.119701 4.982460 3.688633 3.711638 2.545081 9.134510 8.519969 2.567897 5.333814 3.218827 4.606237 0.000000 2.790489 5.586745 1.110839 2.185672 2.162679 2.782032 3.558741 3.294794 2.157769 3.342987 3.943601 4.588436 4.219868 2.940492 5.268290 2.815627 4.961147 4.206755 6.997985 0.000000 2.098974 4.684521 2.179757 1.108522 3.505326 3.943356 2.158446 3.402513 2.811649 2.977475 2.772549 4.222243 5.423505 2.545177 3.962563 3.989191 5.114997 4.981245 6.063994 2.431473 0.000000 3.370899 5.023152 2.195406 2.860382 1.109948 2.186863 2.951742 2.819546 2.789335 3.211738 3.350427 4.377325 2.773802 4.531360 4.510100 3.751908 5.069063 4.774267 6.379351 3.087065 3.878447 0.000000 3.981321 5.924267 2.191349 3.537337 1.107763 2.196402 4.238308 3.501559 2.784373 3.839799 4.494421 4.916488 2.822166 4.659961 5.708018 3.175639 5.170439 4.400208 7.264145 2.495102 4.339059 1.774928 0.000000 2.835051 7.416921 2.811712 3.376750 2.168296 1.111644 4.531999 2.179127 4.216347 5.233561 5.449342 6.578145 2.169384 2.985613 6.828750 4.918232 7.067973 6.321069 8.864379 2.563847 4.106418 3.089029 2.500043 0.000000 2.723706 4.273239 3.564150 2.174383 4.229840 4.567068 1.104788 3.550109 4.014830 3.413263 2.189282 4.482300 5.667881 3.890234 2.988035 5.399900 5.783823 6.128047 5.528275 4.338955 2.426626 3.971339 5.264644 5.213224 0.000000 2.724003 4.298037 2.980777 2.202621 3.019116 3.471773 1.108389 2.800658 3.517959 3.108503 2.161755 4.281776 4.299422 4.177878 3.183312 4.885447 5.486878 5.697217 5.629257 3.974820 3.079760 2.446094 4.030179 4.371461 1.771128 0.000000 2.120799 6.366342 3.378556 2.787239 2.808102 2.175322 2.844652 1.109434 4.573885 4.763941 4.163666 6.100083 2.740328 3.400680 5.327585 5.826330 7.107702 6.955659 7.743425 4.003394 3.798463 2.643722 3.824197 3.084662 3.220617 2.169037 0.000000 2.108465 7.747249 3.947580 3.418361 3.498524 2.200887 4.097279 1.106976 5.409759 5.912090 5.483360 7.326085 2.809877 2.608549 6.750781 6.533256 8.209359 7.831431 9.174165 4.102724 4.192485 3.838535 4.358686 2.509064 4.314371 3.751181 1.778570 0.000000 4.222819 8.710960 4.765890 5.037553 3.530129 2.202791 5.633783 2.815325 6.056499 6.788771 6.704425 8.090404 1.106748 4.733585 7.956379 6.854074 8.717668 8.137755 10.102083 4.910106 5.995577 3.804022 3.831623 2.522856 6.210977 4.991225 3.091048 2.617993 0.000000 4.191188 7.454145 4.260235 4.581022 2.833243 2.194541 4.753312 2.813035 5.271205 5.761610 5.623268 6.943856 1.107538 5.171117 6.737696 6.133884 7.634278 7.246654 8.767936 4.780370 5.666152 2.590396 3.206347 3.099033 5.459119 3.913333 2.538824 3.177472 1.788437 0.000000 4.743755 8.092587 4.276137 5.068383 2.813504 2.199770 5.667470 3.525051 5.275187 6.141052 6.385873 7.296601 1.106013 5.346352 7.602794 5.797016 7.696322 6.998429 9.431968 4.450354 6.037932 3.104356 2.622439 2.528703 6.496126 5.066990 3.765115 3.826140 1.788499 1.786346 0.000000 2.115896 8.059534 4.208937 3.427428 4.556057 3.621383 4.555983 2.692278 5.621838 6.197879 5.857503 7.586361 4.748653 1.105491 7.120892 6.655637 8.402242 7.962071 9.476608 3.927501 3.570332 5.194782 5.366941 3.326580 4.516336 4.777472 3.589849 2.340129 4.611676 5.325841 5.559356 0.000000 2.116961 6.972268 3.657728 2.709867 4.591664 4.237313 3.928876 3.422567 4.775712 5.234934 4.965750 6.510164 5.658019 1.105214 6.142325 5.778656 7.302791 6.952202 8.331294 3.344155 2.304940 5.224755 5.403680 3.997740 3.830899 4.548574 4.196140 3.605982 5.826081 6.156625 6.376196 1.786209 0.000000 2.201326 7.364681 3.061839 2.877640 3.645277 3.093780 4.374628 2.887087 4.408483 5.283169 5.356939 6.626295 4.476852 1.117812 6.697736 5.207135 7.205424 6.560380 8.796406 2.420592 2.928841 4.538465 4.233897 2.494087 4.682628 4.744307 3.930426 3.055142 4.636808 5.215477 5.012071 1.793660 1.793683 0.000000 5.641758 2.177636 5.233238 4.544113 5.880719 6.819309 3.179156 6.253361 4.689041 3.335442 2.257925 3.312852 7.724065 6.806990 1.089325 5.707250 4.674599 5.688413 2.832100 6.182595 4.628358 5.264869 6.616743 7.580737 3.154061 3.568480 5.713799 7.184411 8.518946 7.270979 8.315495 7.582683 6.648441 7.382473 0.000000 5.354784 5.287854 2.891549 4.328198 3.505422 4.748444 5.153963 5.667611 2.179158 3.409556 4.717484 3.918669 5.768845 5.633157 5.660672 1.097042 3.472055 2.186000 6.421143 2.709325 4.442188 4.087047 3.024297 4.633952 6.111392 5.539974 6.122552 6.579228 6.683343 6.189268 5.541299 6.630917 5.881642 5.026609 6.741887 0.000000 7.664738 2.964296 5.523687 6.196839 6.269412 7.781327 5.940536 8.195159 4.005524 3.475643 4.543190 2.207444 8.708737 8.402572 4.282392 3.484293 1.095469 2.186776 3.078407 6.039147 6.123659 6.072451 6.181805 8.149802 6.675784 6.429178 8.135234 9.285647 9.757096 8.614451 8.683431 9.472311 8.322762 8.277507 5.141784 4.366886 0.000000 7.273315 4.718383 4.801083 5.967755 5.459673 6.909269 6.304699 7.688838 3.448530 3.871287 5.293077 3.406429 7.827763 7.726676 5.670614 2.181511 2.166626 1.096469 5.352680 4.934666 5.937276 5.645001 5.027537 6.993997 7.210457 6.756966 7.913362 8.704060 8.840404 8.012910 7.578780 8.788876 7.787134 7.280693 6.715822 2.491980 2.500360 0.000000 7.780146 2.103733 6.760238 6.478813 7.459030 8.674050 5.345659 8.393778 5.722853 4.347576 4.011189 3.425981 9.547260 8.846369 2.666429 6.248077 4.277066 5.638058 1.101865 7.636320 6.430939 6.850893 7.928101 9.375528 5.513106 5.752938 7.917605 9.404456 10.466380 9.099950 9.939806 9.738598 8.625190 9.246826 2.478673 7.344279 4.180101 6.429053 0.000000 7.983853 2.128557 6.579323 6.551799 7.484024 8.821348 5.782257 8.727463 5.309130 4.124526 4.318291 2.888708 9.832194 8.848719 3.287467 5.490437 3.251683 4.623622 1.106488 7.277577 6.324198 7.084656 7.796661 9.353935 6.090174 6.380679 8.458811 9.775251 10.795981 9.558622 10.104779 9.846672 8.552034 9.074280 3.589243 6.541110 2.912267 5.247791 1.789517 0.000000 8.114662 2.127813 6.582041 6.724297 7.133226 8.523438 5.788310 8.567202 5.319344 4.128543 4.323493 2.891414 9.293970 9.177827 3.291426 5.506815 3.259085 4.638409 1.106394 7.431333 6.792015 6.531833 7.361361 9.193396 6.266735 6.089513 8.149636 9.645578 10.308572 8.875948 9.491972 10.135884 9.088752 9.386448 3.595304 6.562430 2.917796 5.265684 1.789748 1.795378 0.000000 C17H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:13,14,19,18,16,17,5,7,8,15,6,11,9,3,12,4,10,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,15.3,17.3/rA:41NNCCCCCCC3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s1s6;s3;s9;s7s10;s2s10;s6;s1;s2s11;s9;s12;s16s17;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7214275 0.2453681 0.2172017 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= 12561 NPrTT= 63300 LenC2= 11461 LenP2D= 37394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.124819632391 -769.202527484643 -0.077707852251 -769.381814326684 -0.179286842042 -768.860313377558 0.521500949127 -769.393533141585 -0.533219764027 -769.454086867155 -0.060553725571 -769.454713094605 -0.000626227449 -769.454788942984 -0.000075848379 -769.454795084410 -0.000006141426 -769.455018646300 -0.000223561890 -769.455019414901 -0.000000768601 -769.455019103687 0.000000311214 -769.455019810734 -0.000000707047 -769.455019823217 -0.000000012483 -769.455019825929 -0.000000002712 -769.455019826078 -0.000000000149 -769.455019826102 -0.000000000024 -769.455019826107 -0.000000000005 -769.455019826 18 7.654187451589e+02 -4.698331527684e+03 1.707801511034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502047. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.92D+02 1.18D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.25D+02 2.74D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.23D-01 5.17D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.91D-05 6.80D-04. 67 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D-08 8.80D-06. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.13D-12 7.75D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.23D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.132 0.871 199.227 5.681 14.290 135.172 403.702 12.333 402.725 23.148 52.754 228.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3933S 2017-07-26T08:51:48.000+02:00 -14.03778 -13.97656 -9.93665 -9.92138 -9.91839 -9.91819 -9.90631 -9.90379 -9.89521 -9.89450 -9.89440 -9.89210 -9.89081 -9.88763 -9.88595 -9.88360 -9.88273 -9.88039 -9.87826 -0.89161 -0.83090 -0.76667 -0.72639 -0.72023 -0.70192 -0.66290 -0.65348 -0.63614 -0.62049 -0.60759 -0.57778 -0.55942 -0.53394 -0.52541 -0.51453 -0.48799 -0.46390 -0.44726 -0.43013 -0.42916 -0.41749 -0.40972 -0.40252 -0.39692 -0.38448 -0.37689 -0.36734 -0.36644 -0.35977 -0.35670 -0.35275 -0.33875 -0.33670 -0.32672 -0.32328 -0.31522 -0.31063 -0.30822 -0.30295 -0.29120 -0.28172 -0.27368 -0.26858 -0.26536 -0.25793 -0.22131 -0.18778 -0.16398 -0.14472 -0.03194 -0.00171 0.03636 0.07726 0.08332 0.08459 0.08609 0.10103 0.10279 0.10542 0.11003 0.11806 0.12440 0.12923 0.13548 0.13850 0.14107 0.14558 0.14797 0.15011 0.16051 0.16670 0.17027 0.17500 0.17951 0.18133 0.18768 0.19137 0.19374 0.20077 0.20535 0.21348 0.21972 0.22125 0.22560 0.22896 0.23303 0.23726 0.24137 0.24855 0.25850 0.26174 0.26431 0.27407 0.28039 0.28894 0.29354 0.29720 0.30256 0.31072 0.31764 0.32441 0.33111 0.33595 0.34009 0.35416 0.35845 0.36336 0.37057 0.37300 0.38126 0.38759 0.39098 0.39478 0.40350 0.40995 0.41590 0.42265 0.43124 0.43389 0.43658 0.44417 0.45051 0.45821 0.46557 0.47005 0.48327 0.48982 0.50344 0.50995 0.52723 0.54895 0.56495 0.57058 0.58093 0.58755 0.59376 0.60352 0.61988 0.63555 0.64236 0.65741 0.67883 0.69199 0.71286 0.72392 0.73842 0.77304 0.78634 0.80501 0.83711 0.85453 0.86173 0.87355 0.89118 0.91373 0.92386 0.94725 0.95064 0.95829 0.97244 0.98855 0.99749 1.00105 1.03151 1.04248 1.04635 1.05166 1.06188 1.06572 1.07583 1.09180 1.10097 1.11510 1.12121 1.13411 1.14094 1.15870 1.18264 1.19161 1.20123 1.21409 1.22448 1.23974 1.24999 1.27010 1.28084 1.30261 1.36886 1.38132 1.45265 1.48482 1.49648 1.52539 1.54452 1.60833 22.33897 22.52064 22.53099 22.55343 22.57258 22.59343 22.62634 22.63675 22.65418 22.66828 22.68989 22.71063 22.71571 22.72992 22.74600 22.79203 22.84313 31.53215 31.58244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.064030 -0.156992 -0.260821 -0.150300 -0.497669 0.002479 -0.603036 -0.471820 0.498107 -0.212772 0.364295 0.257230 -0.746965 -0.646835 -0.458815 -0.507264 -0.379685 -0.211542 -0.633070 0.223915 0.230121 0.217906 0.220132 0.209604 0.234825 0.222332 0.207692 0.203376 0.212644 0.208388 0.216860 0.221645 0.226674 0.189022 0.260084 0.232607 0.229122 0.211751 0.229043 0.235869 0.235890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.064030 -0.156992 -0.036906 0.079821 -0.059631 0.212083 -0.145879 -0.060751 0.498107 -0.212772 0.364295 0.257230 -0.109073 -0.009495 -0.198731 -0.274657 -0.150563 0.000209 0.067731 0.00000 -4.44927725e-01 -2.01791091e-01 -1.60298986e-01 2.46131845e+02 8.70557465e-01 1.99227247e+02 5.68124897e+00 1.42901409e+01 1.35172208e+02 -14.7680 -3.0168 -0.0007 -0.0004 0.0006 6.8348 34.2647 48.0675 71.0266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2621 48.0138 70.9687 121.8926 139.7387 147.3772 152.8498 193.4411 207.5002 210.2841 229.2178 243.8799 256.7564 278.1184 294.1781 320.4426 339.9110 399.8559 415.2779 431.9148 477.7131 493.1637 525.4515 533.8081 546.4904 566.6311 598.8434 619.9360 635.6045 663.4976 713.2254 751.1109 772.3850 784.0837 790.9735 794.5565 839.6123 844.6815 877.3059 883.0586 917.2193 937.5143 948.8099 964.9281 970.7251 1007.0282 1030.9690 1034.2959 1039.2558 1059.7796 1071.2591 1096.0544 1098.0955 1117.4900 1118.4002 1122.3480 1146.7522 1160.8142 1167.3936 1174.5770 1185.7427 1200.5811 1220.4342 1231.6562 1260.2731 1274.5156 1288.7901 1297.1112 1302.1864 1309.6272 1312.7213 1331.3125 1331.7705 1349.7961 1361.8741 1370.3049 1383.5350 1384.6241 1417.9607 1431.5394 1433.1896 1456.8642 1461.5627 1463.3039 1466.2066 1471.5116 1474.9897 1476.5581 1478.3304 1485.4958 1489.3244 1499.1888 1563.3462 1611.3080 1624.4506 2870.0684 2948.6583 2958.8570 2962.1475 2964.3305 2970.2191 2970.9573 2976.6129 2997.5722 3010.4449 3022.9533 3031.1725 3045.0420 3045.1800 3057.5799 3064.3191 3069.4687 3101.6774 3114.1415 3131.4633 3152.5916 3209.1747 1.1232 3.2443 3.6368 2.7871 2.7374 2.5157 2.3941 1.2020 1.1122 2.8663 3.3296 3.0266 3.0388 3.7144 3.0781 3.1527 3.6451 2.6774 2.8881 3.0202 2.9270 3.4084 3.8240 3.9993 4.5380 4.9775 3.1455 4.5992 2.8992 3.5431 4.8687 1.4329 1.6486 4.2376 2.9104 2.5858 2.5644 2.7078 1.5099 1.6937 1.7012 1.9257 1.3261 2.6200 2.2549 1.9344 2.1999 2.3500 1.9966 2.4004 2.3000 2.6327 2.0522 1.3315 1.4962 1.7940 2.1449 1.7897 1.3240 1.6839 1.7293 1.5860 1.4257 1.7704 1.4193 1.5604 1.4729 1.3000 1.3352 1.9959 2.1172 1.3105 1.3592 1.4904 2.4210 1.5769 3.2603 1.2356 4.7548 1.5271 1.2137 1.1002 1.0852 1.0768 1.0419 1.1165 1.1389 1.5316 1.2790 1.6265 1.0509 1.6526 6.8105 7.8293 8.5437 1.0555 1.0791 1.0685 1.0617 1.0470 1.0654 1.0374 1.0652 1.0835 1.0732 1.1010 1.1006 1.1007 1.0974 1.0989 1.0992 1.1005 1.0982 1.0863 1.0907 1.0980 1.0977 0.0008 0.0044 0.0108 0.0244 0.0315 0.0322 0.0330 0.0265 0.0282 0.0747 0.1031 0.1061 0.1180 0.1693 0.1569 0.1907 0.2481 0.2522 0.2935 0.3320 0.3936 0.4884 0.6221 0.6714 0.7985 0.9416 0.6646 1.0414 0.6901 0.9190 1.4592 0.4763 0.5795 1.5349 1.0728 0.9618 1.0651 1.1383 0.6847 0.7781 0.8433 0.9972 0.7034 1.4373 1.2519 1.1558 1.3777 1.4812 1.2705 1.5884 1.5551 1.8634 1.4580 0.9797 1.1026 1.3315 1.6619 1.4209 1.0631 1.3687 1.4325 1.3469 1.2511 1.5823 1.3282 1.4934 1.4414 1.2887 1.3340 2.0169 2.1496 1.3685 1.4203 1.5999 2.6456 1.7446 3.6770 1.3957 5.6327 1.8439 1.4688 1.3758 1.3658 1.3585 1.3197 1.4244 1.4598 1.9675 1.6469 2.1147 1.3734 2.1884 9.8071 11.9765 13.2834 5.1227 5.5279 5.5115 5.4885 5.4205 5.5377 5.3948 5.5605 5.7360 5.7304 5.9281 5.9581 6.0134 5.9959 6.0530 6.0815 6.1087 6.2247 6.2072 6.3016 6.4299 6.6608 0.4401 0.9999 0.4385 2.7630 2.0066 3.6289 0.5612 0.6061 0.0026 2.4994 0.0739 2.6453 0.4271 0.0098 0.5442 0.3300 0.8482 1.9415 1.1629 5.3317 4.0145 7.6904 1.9305 0.5876 4.2678 3.2588 1.1537 2.4607 1.2362 1.1965 5.1265 67.8374 39.7250 3.4122 2.0522 7.4225 0.4536 9.1273 2.9733 8.4497 1.1125 3.6216 1.1388 1.9187 1.6532 6.0935 40.2837 28.2195 3.9041 24.9719 12.2127 8.1825 12.4253 1.3054 12.5287 7.5447 6.6551 15.5256 2.6068 8.4956 2.7198 2.7417 0.9366 3.7868 10.4123 3.4302 9.9470 2.8463 8.9461 14.7370 26.3358 1.2690 4.1561 0.0753 17.6471 2.4776 10.9084 12.5815 17.3765 12.3371 7.3354 3.1390 10.5644 11.4069 12.5070 15.8226 11.1083 30.7406 50.4617 11.7855 7.7946 7.5621 5.0556 6.9006 14.3477 96.4574 6.8129 17.2092 6.3141 48.4072 92.1801 85.6675 49.9409 32.8914 55.7346 33.0388 45.2085 11.2006 48.4209 68.8833 36.7002 43.0146 12.4415 7.3630 19.7799 36.7816 1.8370 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.08 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 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