Gaussian 09 GINC-KIMIK2019 CBGUSER 000288863 EM64L-G09RevD.01 14-Apr-2018 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 234.18799999999987 0 1 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25239.inp" -scrdir="/scratch/" chk=000288863.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 000288863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 13 4 5 8 10 11 14 15 6 20 21 7 22 23 9 24 25 9 26 27 10 13 28 29 30 12 16 13 17 31 32 33 34 35 36 18 37 19 38 19 39 40 1.214 1.4951 1.4961 1.429 1.513 1.5277 1.5417 1.5427 1.5392 1.1145 1.11 1.5376 1.1161 1.1123 1.5347 1.1051 1.1073 1.5343 1.1072 1.1054 1.3472 1.5129 1.1058 1.1071 1.0892 1.4049 1.4038 1.4904 1.4044 1.0951 1.0954 1.0966 1.0966 1.095 1.0949 1.396 1.0894 1.3942 1.0935 1.4001 1.0899 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 10 10 11 11 14 2 2 2 6 6 20 2 2 2 7 7 22 4 4 4 9 9 24 5 5 5 9 9 26 2 2 10 6 6 6 7 7 28 3 3 8 3 3 12 11 11 13 1 1 8 3 3 3 31 31 32 3 3 3 34 34 35 11 11 18 12 12 19 16 16 19 17 17 18 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 11 14 15 14 15 15 6 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 10 13 13 7 28 29 28 29 29 8 30 30 12 16 16 13 17 17 8 12 12 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 110.564 116.4505 116.1473 112.0603 108.0036 108.5202 110.1861 107.7701 110.2929 114.0026 106.0495 109.497 109.8487 110.8696 106.1784 112.8968 109.7838 106.6818 110.5149 110.4874 106.1951 110.9443 109.7837 109.954 110.231 109.6385 106.178 111.0301 109.6771 109.6864 110.0043 110.3139 106.0046 125.6848 115.1175 118.762 110.9626 109.9837 109.8531 110.0394 109.809 106.0767 124.8271 113.8299 121.3429 120.2562 120.9357 118.7725 120.9985 120.5343 118.4553 123.877 121.3512 114.755 111.4724 111.8847 110.9535 107.0227 107.6298 107.6572 111.1706 111.5446 111.2922 107.5225 107.4118 107.6965 120.5608 119.887 119.5521 120.1665 119.082 120.7503 120.4228 119.7914 119.7856 119.5324 120.2414 120.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 11 11 14 14 15 15 10 10 14 14 15 15 10 10 10 11 11 11 15 15 15 10 10 10 11 11 11 14 14 14 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 13 13 2 2 10 10 3 3 16 16 3 3 12 12 11 11 17 17 11 11 13 13 11 11 37 37 12 12 38 38 16 16 39 39 2 2 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 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 10 13 10 13 8 30 8 30 8 30 12 16 12 16 12 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 3 30 3 30 1 12 1 12 13 17 13 17 18 37 18 37 1 8 1 8 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 53.9504 -67.0371 178.7943 -81.4755 157.5369 43.3683 -54.7696 -178.5636 66.7773 80.8036 -42.9904 -157.6495 4.6323 -167.6561 -128.3115 59.4001 18.6762 -161.4327 140.2233 -39.8855 -100.2085 79.6827 -20.8575 161.3405 -141.1429 41.0551 98.4687 -79.3333 56.3376 176.1406 -63.6047 179.038 -61.159 59.0957 -62.1042 57.6988 177.9535 61.2241 -178.774 -58.468 -60.3298 59.6721 179.9781 179.349 -60.6491 59.657 -53.3908 -175.4753 68.0627 65.4575 -56.627 -173.089 -177.4999 60.4156 -56.0464 55.6489 -66.135 177.829 179.039 57.2551 -58.7808 -63.7216 174.4945 58.4585 52.356 174.3468 -69.2563 174.1793 -63.8299 52.5671 -69.2825 52.7083 169.1053 -53.7792 -175.7375 67.8588 67.8134 -54.1448 -170.5485 -175.5938 62.448 -53.9557 -167.1602 12.9563 4.8731 -175.0103 -35.0022 146.4755 152.1399 -26.3824 0.1646 -178.5656 178.0137 -0.7164 178.9729 -1.1377 1.1389 -178.9716 -154.7261 23.8373 24.0298 -157.4068 -0.2145 179.392 -178.9765 0.6301 -0.6354 179.5044 179.4747 -0.3854 0.7313 -179.6172 -178.8686 0.7829 -0.311 -179.9626 179.5492 -0.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 61887 LenC2= 11203 LenP2D= 36523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00238 0.00246 0.00483 0.00530 0.00601 0.00791 0.01290 0.01355 0.01508 0.01626 0.01728 0.01967 0.02054 0.02074 0.02094 0.02107 0.02116 0.02121 0.02135 0.02216 0.02900 0.03950 0.04134 0.04245 0.04355 0.04854 0.04947 0.05124 0.05429 0.05447 0.05553 0.05559 0.05573 0.05782 0.05916 0.06204 0.06837 0.07330 0.07805 0.08039 0.08054 0.08126 0.09151 0.09208 0.09358 0.11951 0.12323 0.12860 0.15440 0.15611 0.15743 0.15978 0.15983 0.16000 0.16001 0.16003 0.16006 0.16016 0.16048 0.16122 0.16635 0.17258 0.21970 0.22062 0.22303 0.22706 0.23479 0.24648 0.24908 0.26037 0.26215 0.26922 0.27452 0.28275 0.28378 0.28794 0.29315 0.30238 0.31004 0.31842 0.31994 0.32130 0.32196 0.32351 0.32679 0.32901 0.32909 0.32985 0.33061 0.33092 0.33148 0.33404 0.34056 0.34133 0.34177 0.34237 0.34265 0.34377 0.34445 0.34830 0.34920 0.34979 0.35073 0.40102 0.41091 0.41699 0.44555 0.45729 0.45860 0.46499 0.54362 0.58670 0.80904 RFO step: Lambda=-1.68169190D-07. 1 2 3 0.00122600 0.00000103 0.00000000 0.00000126 0.00000115 0.00000115 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 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 D118 2.41102 2.79392 2.81335 2.66179 2.86112 2.88877 2.96492 2.96003 2.93268 2.09829 2.08590 2.93196 2.07415 2.09770 2.92867 2.09312 2.09345 2.92597 2.09483 2.09317 2.61815 2.83726 2.09117 2.09860 2.07412 2.68803 2.68133 2.82867 2.69029 2.08944 2.08849 2.08585 2.08584 2.08724 2.08978 2.66253 2.07043 2.65322 2.06862 2.68010 2.07096 2.06981 1.94292 2.09531 2.13752 1.96905 1.89179 1.87651 1.91272 1.91844 1.89355 1.96174 1.86945 1.91311 1.89055 1.95347 1.87119 1.93545 1.90832 1.87838 1.95683 1.90711 1.87513 1.91231 1.91639 1.91666 1.93048 1.91305 1.87464 1.94164 1.90317 1.90477 1.91717 1.92585 1.86967 2.15124 2.06641 2.06184 1.93623 1.92807 1.90078 1.93056 1.90229 1.86407 2.22340 1.97963 2.07985 2.11144 2.10361 2.06808 2.13964 2.09550 2.04765 2.13486 2.09267 2.05550 1.91997 1.93881 1.93197 1.88622 1.89291 1.89266 1.93246 1.94134 1.92023 1.89299 1.89251 1.88285 2.11606 2.08921 2.07791 2.10790 2.05213 2.12314 2.09495 2.09205 2.09618 2.08384 2.10090 2.09845 1.03769 -1.03675 -3.06134 -1.63407 2.57468 0.55009 -1.01464 3.10206 1.07042 1.64389 -0.52260 -2.55424 0.17620 -2.87125 -2.44191 0.79384 -0.10464 3.06405 2.01680 -1.09770 -2.22272 0.94597 0.06121 -3.09229 -2.04834 1.08134 2.15533 -0.99817 0.97962 3.06736 -1.11208 3.13533 -1.06012 1.04362 -1.05307 1.03466 3.13841 1.11155 -3.06546 -0.98015 -1.03791 1.06826 -3.12960 -3.12912 -1.02295 1.06237 -0.98147 -3.10498 1.12066 1.08055 -1.04296 -3.10050 3.13982 1.01631 -1.04123 0.96560 -1.15152 3.09469 3.10418 0.98705 -1.04992 -1.10214 3.06392 1.02694 0.91939 3.06680 -1.17430 3.03442 -1.10135 0.94073 -1.18493 0.96248 3.00456 -0.92843 -3.07440 1.16436 1.18049 -0.96548 -3.00990 -3.04523 1.09198 -0.95244 -2.99304 0.12008 0.05463 -3.11543 -0.03031 3.09227 -3.08264 0.03995 0.02312 3.13358 -3.10680 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-0.00095 -0.00182 -0.00046 -0.00040 -0.00047 -0.00041 0.00028 0.00036 0.00029 0.00036 0.00058 0.00143 0.00053 0.00137 0.00023 0.00007 0.00028 0.00012 0.00002 0.00003 -0.00005 -0.00004 0.00009 -0.00002 0.00025 0.00015 -0.00021 -0.00011 -0.00022 -0.00012 2.41130 2.79381 2.81346 2.66187 2.86089 2.88865 2.96535 2.95989 2.93278 2.09828 2.08591 2.93197 2.07414 2.09769 2.92874 2.09311 2.09343 2.92604 2.09484 2.09314 2.61825 2.83699 2.09118 2.09857 2.07404 2.68811 2.68130 2.82854 2.69029 2.08938 2.08843 2.08582 2.08586 2.08725 2.08976 2.66252 2.07041 2.65317 2.06861 2.68005 2.07094 2.06979 1.94268 2.09500 2.13745 1.96920 1.89143 1.87688 1.91248 1.91867 1.89338 1.96174 1.86939 1.91326 1.89055 1.95343 1.87113 1.93549 1.90814 1.87827 1.95688 1.90705 1.87539 1.91232 1.91647 1.91662 1.93047 1.91296 1.87469 1.94161 1.90322 1.90477 1.91718 1.92584 1.86966 2.15092 2.06693 2.06173 1.93625 1.92800 1.90080 1.93061 1.90223 1.86411 2.22337 1.97960 2.07990 2.11128 2.10371 2.06813 2.13966 2.09541 2.04772 2.13495 2.09238 2.05568 1.91999 1.93863 1.93183 1.88634 1.89299 1.89278 1.93257 1.94143 1.92034 1.89288 1.89240 1.88275 2.11604 2.08928 2.07787 2.10794 2.05201 2.12322 2.09494 2.09202 2.09623 2.08387 2.10083 2.09848 1.03800 -1.03640 -3.06096 -1.63251 2.57628 0.55172 -1.01498 3.10176 1.06997 1.64219 -0.52426 -2.55605 0.17534 -2.87338 -2.44131 0.79315 -0.10505 3.06358 2.01595 -1.09861 -2.22376 0.94486 0.06110 -3.09239 -2.04793 1.08177 2.15595 -0.99754 0.97995 3.06774 -1.11177 3.13547 -1.05993 1.04375 -1.05289 1.03490 3.13857 1.11156 -3.06545 -0.98013 -1.03846 1.06771 -3.13016 -3.12943 -1.02325 1.06206 -0.98161 -3.10517 1.12038 1.08034 -1.04322 -3.10085 3.13951 1.01595 -1.04167 0.96571 -1.15144 3.09475 3.10411 0.98696 -1.05003 -1.10189 3.06414 1.02715 0.91920 3.06664 -1.17445 3.03433 -1.10142 0.94068 -1.18502 0.96241 3.00452 -0.92822 -3.07415 1.16457 1.18075 -0.96518 -3.00964 -3.04499 1.09226 -0.95220 -2.99296 0.12022 0.05602 -3.11398 -0.03006 3.09166 -3.08359 0.03813 0.02266 3.13318 -3.10727 0.00325 -3.13717 0.00472 -0.00719 3.13470 3.04581 -0.07642 -0.06552 3.09545 0.00329 -3.13235 3.11541 -0.02022 0.00460 -3.13800 -3.13728 0.00331 -0.00595 3.13838 3.12943 -0.00942 0.00205 3.14091 -3.13854 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.005501 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634201e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 13 4 5 8 10 11 14 15 6 20 21 7 22 23 9 24 25 9 26 27 10 13 28 29 30 12 16 13 17 31 32 33 34 35 36 18 37 19 38 19 39 40 1.2759 1.4785 1.4888 1.4086 1.514 1.5287 1.569 1.5664 1.5519 1.1104 1.1038 1.5515 1.0976 1.1101 1.5498 1.1076 1.1078 1.5484 1.1085 1.1077 1.3855 1.5014 1.1066 1.1105 1.0976 1.4224 1.4189 1.4969 1.4236 1.1057 1.1052 1.1038 1.1038 1.1045 1.1059 1.4089 1.0956 1.404 1.0947 1.4182 1.0959 1.0953 -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 = 0.0001|-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 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 4 4 5 10 10 10 11 11 14 2 2 2 6 6 20 2 2 2 7 7 22 4 4 4 9 9 24 5 5 5 9 9 26 2 2 10 6 6 6 7 7 28 3 3 8 3 3 12 11 11 13 1 1 8 3 3 3 31 31 32 3 3 3 34 34 35 11 11 18 12 12 19 16 16 19 17 17 18 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 11 14 15 14 15 15 6 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 10 13 13 7 28 29 28 29 29 8 30 30 12 16 16 13 17 17 8 12 12 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 111.3213 120.0523 122.4706 112.818 108.3914 107.5163 109.5907 109.9185 108.4926 112.3993 107.1116 109.6133 108.3205 111.9258 107.2112 110.8932 109.3388 107.6231 112.118 109.2694 107.4372 109.5674 109.8013 109.8165 110.6082 109.6098 107.409 111.248 109.0436 109.1354 109.8456 110.3433 107.1242 123.2569 118.3964 118.1348 110.938 110.4705 108.9065 110.6132 108.9934 106.8036 127.3915 113.4242 119.1667 120.9765 120.5279 118.4921 122.5923 120.0635 117.3214 122.3185 119.901 117.7716 110.0062 111.0858 110.6939 108.0724 108.4555 108.4417 110.7218 111.2308 110.0209 108.4602 108.4331 107.8796 121.2416 119.7029 119.0556 120.774 117.5784 121.6467 120.032 119.8657 120.1023 119.3951 120.3726 120.2321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 11 11 14 14 15 15 10 10 14 14 15 15 10 10 10 11 11 11 15 15 15 10 10 10 11 11 11 14 14 14 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 13 13 2 2 10 10 3 3 16 16 3 3 12 12 11 11 17 17 11 11 13 13 11 11 37 37 12 12 38 38 16 16 39 2 2 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 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 10 13 10 13 8 30 8 30 8 30 12 16 12 16 12 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 3 30 3 30 1 12 1 12 13 17 13 17 18 37 18 37 1 8 1 8 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 59.455 -59.4014 -175.4016 -93.6252 147.5183 31.5181 -58.1346 177.7347 61.3304 94.1879 -29.9428 -146.3472 10.0953 -164.5102 -139.9109 45.4836 -5.9955 175.557 115.554 -62.8935 -127.3524 54.2001 3.5068 -177.1754 -117.3614 61.9564 123.4912 -57.191 56.1283 175.7467 -63.7175 179.6411 -60.7405 59.7953 -60.3365 59.2819 179.8176 63.687 -175.6382 -56.1583 -59.4678 61.2071 -179.313 -179.2855 -58.6107 60.8692 -56.2341 -177.9023 64.2093 61.9111 -59.7571 -177.6456 179.8985 58.2303 -59.6581 55.3251 -65.9774 177.3125 177.8564 56.5539 -60.1562 -63.1479 175.5496 58.8395 52.6773 175.7149 -67.2825 173.8596 -63.1029 53.8998 -67.8917 55.1459 172.1485 -53.1951 -176.1503 66.7128 67.6374 -55.3178 -172.4547 -174.479 62.5658 -54.571 -171.4885 6.88 3.1303 -178.5012 -1.7369 177.1742 -176.6222 2.2888 1.3247 179.541 -178.0066 0.2097 -179.7627 0.2498 -0.4283 179.5842 174.4783 -4.4601 -3.7841 177.2774 0.1751 -179.474 178.4836 -1.1655 0.2622 -179.7957 -179.7502 0.1919 -0.3458 179.8171 179.2888 -0.5483 0.1294 179.9668 -179.8125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893456 0.000000 4.094721 3.869409 0.000000 4.380130 1.495126 4.378538 0.000000 2.864992 1.496145 4.948678 2.458721 0.000000 5.165297 2.544937 4.813311 1.539183 2.937082 0.000000 3.899146 2.528357 5.321137 2.922362 1.537558 2.528642 0.000000 2.410419 1.429011 2.536243 2.486126 2.482917 3.268921 3.239090 0.000000 5.145569 2.975430 5.735738 2.532428 2.532016 1.534707 1.534253 3.865481 0.000000 3.545234 2.470457 1.513022 2.892850 3.617240 3.368609 3.996134 1.347232 4.304799 0.000000 3.588865 4.270287 1.527720 5.125561 5.266197 5.848580 5.946372 2.901540 6.623782 2.521797 0.000000 2.361714 3.735350 2.543709 4.903116 4.511799 5.783409 5.418514 2.529525 6.320254 2.849604 1.404875 0.000000 1.213975 2.483212 2.942521 3.839667 3.043511 4.682920 4.009557 1.512902 5.007928 2.462801 2.520245 1.490391 0.000000 5.481911 4.791370 1.541679 4.909886 6.064521 5.344482 6.422708 3.671077 6.536767 2.471418 2.517174 3.736384 4.280661 0.000000 4.616713 4.722472 1.542673 5.254066 5.484656 5.295495 5.497141 3.409198 5.996483 2.480299 2.480391 3.388290 3.683699 2.531067 0.000000 4.749808 5.633915 2.551413 6.433668 6.649447 7.173520 7.344108 4.292752 8.008620 3.815092 1.403832 2.417228 3.794789 2.941436 3.217581 0.000000 2.837564 4.806168 3.838990 6.063290 5.423939 7.052516 6.469991 3.787599 7.490703 4.242085 2.439456 1.404434 2.487643 4.877771 4.580947 2.794234 0.000000 4.999559 6.385769 3.836197 7.346492 7.292173 8.221828 8.144262 5.127574 8.953204 4.933899 2.431575 2.790116 4.279895 4.290054 4.451584 1.396029 2.414192 0.000000 4.216628 6.042427 4.346305 7.191604 6.770230 8.174337 7.769755 4.930027 8.731138 5.111359 2.818804 2.425729 3.775389 5.102475 5.020682 2.426634 1.394205 1.400068 0.000000 4.889524 2.097349 5.396873 1.114497 2.713293 2.185426 3.330008 3.356972 2.826161 3.936734 6.005969 5.639829 4.523787 5.877638 6.338953 7.289391 6.665117 8.098738 7.828829 0.000000 4.814522 2.138971 3.991889 1.109966 3.421289 2.195074 3.938316 2.654411 3.502366 2.662153 4.798242 4.807458 4.039681 4.206886 5.058412 5.990397 5.989250 6.963875 6.967634 1.778620 0.000000 2.039664 2.148179 5.018026 3.428974 1.116147 3.962479 2.193789 2.654423 3.504865 3.910565 5.057898 4.092308 2.615005 6.301309 5.467034 6.387995 4.812487 6.866119 6.194533 3.718415 4.267520 0.000000 3.579557 2.105043 5.879256 2.719772 1.112340 3.333697 2.190568 3.359773 2.820113 4.507181 6.133708 5.304677 3.866976 6.889098 6.535507 7.489133 6.087994 8.055553 7.445316 2.497198 3.718341 1.782031 0.000000 6.222815 3.483656 5.563633 2.177531 3.922610 1.105059 3.487608 4.240533 2.179315 4.183263 6.684092 6.722680 5.696081 5.845451 6.077981 7.951722 7.999575 9.047149 9.073038 2.496492 2.534131 4.992074 4.125217 0.000000 5.147634 2.874650 4.120838 2.181413 3.399790 1.107331 2.848489 3.095488 2.173433 2.825705 5.326265 5.466592 4.525370 4.639243 4.405357 6.605513 6.816642 7.751131 7.847606 3.101280 2.510142 4.256494 4.062184 1.768960 0.000000 3.736066 2.834823 4.722843 3.359865 2.176316 2.841114 1.107178 3.034143 2.177610 3.576084 5.416247 5.021438 3.738074 5.910125 4.645902 6.779660 6.137201 7.637122 7.366093 4.037423 4.201902 2.509516 3.102210 3.858333 2.715775 0.000000 4.373353 3.472734 6.301427 3.921136 2.175090 3.489595 1.105376 4.203956 2.180210 5.038964 6.828603 6.182077 4.739115 7.472106 6.366894 8.211906 7.110554 8.926065 8.444947 4.142290 4.979568 2.518557 2.514134 4.330001 3.857655 1.767078 0.000000 5.939624 3.970785 6.242059 3.490730 3.491208 2.176738 2.177051 4.664863 1.105832 4.914528 7.255200 7.061480 5.799531 7.010584 6.267172 8.614478 8.274610 9.626423 9.481488 3.847368 4.343422 4.345556 3.840608 2.543738 2.464673 2.479613 2.536431 0.000000 5.673486 3.417491 6.622074 2.854162 2.841693 2.176000 2.175036 4.564308 1.107081 5.140455 7.421735 7.010492 5.645269 7.371886 7.011884 8.811029 8.097801 9.690194 9.378315 2.698800 3.862963 3.850613 2.679712 2.470602 3.084819 3.088830 2.479409 1.768202 0.000000 4.477436 2.766980 2.192560 2.605169 3.912745 2.761232 4.023169 2.127920 3.941342 1.089223 3.472341 3.930001 3.472964 2.608342 2.929024 4.650953 5.316224 5.859994 6.142225 3.693338 2.244643 4.455136 4.723183 3.394610 2.083119 3.662560 5.113444 4.443085 4.789601 0.000000 6.085127 4.971503 2.193623 4.802941 6.214337 4.975244 6.357730 4.021244 6.247615 2.700442 3.480817 4.616358 4.911915 1.095086 2.809036 3.999288 5.849680 5.366952 6.163498 5.795523 4.076663 6.604436 7.028850 5.328797 4.181585 5.843090 7.425415 6.599751 7.102238 2.385452 0.000000 6.154450 5.804623 2.198976 5.998290 7.033987 6.400869 7.378360 4.597641 7.557289 3.444855 2.796297 4.170292 4.979873 1.095367 2.780309 2.694967 5.130265 4.016064 5.071157 6.965358 5.297410 7.176413 7.891451 6.897625 5.640474 6.784733 8.399366 7.982009 8.424877 3.649742 1.761068 0.000000 5.571123 4.700731 2.188246 4.745574 6.101158 5.437878 6.661839 3.747045 6.715521 2.752478 2.766391 3.804039 4.360970 1.096587 3.492732 3.137418 4.832919 4.317025 5.044138 5.581107 3.897541 6.382437 6.792833 5.867773 4.921102 6.314327 7.731649 7.314881 7.427837 2.895519 1.768929 1.769466 0.000000 4.005871 4.556437 2.191859 5.311102 5.046254 5.315567 5.007895 3.278412 5.744668 2.746726 2.733720 3.216703 3.296471 3.494467 1.096592 3.608079 4.334344 4.629271 4.938495 6.360817 5.334552 4.868193 6.138854 6.220128 4.495261 4.080249 5.755177 6.001989 6.764055 3.352475 3.812836 3.798961 4.347341 0.000000 5.347477 5.736154 2.195305 6.290041 6.515557 6.368088 6.563798 4.372940 7.088279 3.449565 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0.81370 0.75639 0.40953 0.92341 0.91695 0.75083 -0.09698 -0.31368 0.19170 1.17430 0.81369 0.75105 0.48073 0.90987 0.92949 0.79470 -0.05546 -0.15342 0.22693 1.17451 0.81356 0.78647 0.40937 0.94329 0.83886 0.73190 0.13505 0.14354 0.14742 1.17424 0.81423 0.72576 0.71154 0.92429 0.89035 0.90344 0.21273 0.19597 0.20487 1.17425 0.81419 0.72728 0.69798 0.93129 0.92156 0.85994 0.22625 0.23534 0.13317 1.17432 0.81398 0.75120 0.52869 0.92403 0.94544 0.77220 0.04080 0.20536 0.24601 1.17437 0.81395 0.75474 0.54913 0.92544 0.95575 0.74093 0.05360 0.19216 0.22382 1.17439 0.81407 0.75589 0.52923 0.94548 0.92517 0.74724 0.15667 -0.02674 0.23858 1.17437 0.81411 0.75383 0.52792 0.93311 0.93148 0.76271 0.05762 0.04981 0.24139 0.51230 0.26502 0.51414 0.25954 0.50117 0.21157 0.51423 0.28317 0.51440 0.28448 0.51617 0.27032 0.51328 0.27704 0.51392 0.28193 0.51619 0.26943 0.51413 0.29375 0.52038 0.24036 0.51547 0.26868 0.51783 0.26273 0.51275 0.24861 0.51351 0.24861 0.51608 0.25437 0.51573 0.26443 0.52031 0.24296 0.51309 0.20976 0.51916 0.24986 0.51916 0.24325 -0.1362 -3.1633 0.6172 3.2258 -97.8591 -113.0096 -117.0235 1.0288 -0.5430 1.1797 11.4383 -3.7122 -7.7261 1.0288 -0.5430 1.1797 52.3742 3.8365 17.3857 23.5285 13.8691 12.0335 -4.0539 -1.5447 11.4868 2.5443 -4785.4795 -1569.6807 -550.8566 -5.2488 35.9462 21.2288 79.5182 34.1668 61.6297 -1043.9463 -978.8404 -371.6980 15.1640 11.3200 -9.7201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858130 0.000000 4.289155 3.886750 0.000000 4.312604 1.478480 4.408040 0.000000 2.904694 1.488759 5.091554 2.450090 0.000000 5.276880 2.518527 4.999792 1.551908 2.962710 0.000000 4.145191 2.504227 5.632607 2.923130 1.551529 2.552307 0.000000 2.435217 1.408561 2.599896 2.501154 2.540094 3.386497 3.405181 0.000000 5.321816 2.953270 6.011889 2.534023 2.558490 1.549783 1.548355 4.017892 0.000000 3.651422 2.458445 1.514040 2.919148 3.735378 3.557769 4.272350 1.385465 4.562339 0.000000 3.701763 4.372486 1.528672 5.280009 5.340560 6.002686 6.056284 2.967137 6.765630 2.534617 0.000000 2.402603 3.846736 2.568757 5.051281 4.540419 5.892303 5.438462 2.566947 6.389639 2.854487 1.422445 0.000000 1.275856 2.499955 3.016085 3.851815 3.087565 4.773014 4.146276 1.501411 5.128020 2.477000 2.560821 1.496870 0.000000 5.276508 4.701734 1.568966 4.926628 6.085370 5.697681 6.761875 3.600957 6.925646 2.500586 2.531180 3.618824 4.078952 0.000000 5.432755 4.830690 1.566379 5.186501 5.891589 5.338505 6.050969 3.664567 6.326704 2.484639 2.534147 3.667027 4.181433 2.544447 0.000000 4.841976 5.790397 2.560014 6.673719 6.723156 7.357905 7.404791 4.385631 8.136991 3.859362 1.418900 2.441771 3.838195 3.111800 3.075293 0.000000 2.791926 4.993813 3.873770 6.307482 5.432172 7.171180 6.379260 3.852681 7.503271 4.276919 2.465569 1.423639 2.494704 4.790031 4.833349 2.812543 0.000000 5.045452 6.600958 3.862616 7.659642 7.347866 8.406570 8.112328 5.236579 9.027746 4.996481 2.464169 2.828589 4.323605 4.415236 4.394487 1.408949 2.436687 0.000000 4.194833 6.267470 4.383339 7.504559 6.790962 8.327493 7.662869 5.024310 8.749024 5.168528 2.854709 2.458342 3.799313 5.120252 5.133327 2.448822 1.404026 1.418246 0.000000 4.703929 2.094010 5.384610 1.110367 2.656558 2.173624 3.264392 3.331446 2.765920 3.924196 6.163179 5.798746 4.494000 5.775924 6.262666 7.559420 6.959192 8.473674 8.213299 0.000000 4.700613 2.121298 3.945075 1.103811 3.404822 2.214975 3.950419 2.632706 3.512463 2.605660 4.991864 5.006990 4.030394 4.155272 4.784350 6.316963 6.335029 7.405096 7.416027 1.782311 0.000000 2.131261 2.122112 5.149348 3.395772 1.097594 3.969710 2.212313 2.675038 3.525542 3.996479 5.078939 4.056687 2.645822 6.251092 5.998719 6.384233 4.718103 6.818383 6.099002 3.642500 4.224751 0.000000 3.476400 2.109333 5.943074 2.683100 1.110052 3.335777 2.185451 3.359509 2.821326 4.552995 6.206269 5.358523 3.864219 6.767328 6.847611 7.592856 6.180114 8.186548 7.566428 2.406420 3.661393 1.779644 0.000000 6.294168 3.464736 5.703526 2.190864 3.951652 1.107632 3.516002 4.333016 2.199334 4.327744 6.844565 6.847968 5.768670 6.189598 5.971396 8.167539 8.164413 9.287995 9.289239 2.504290 2.546213 5.001637 4.131169 0.000000 5.327555 2.814137 4.383837 2.191189 3.400546 1.107806 2.858220 3.232919 2.186655 3.085528 5.465061 5.535437 4.626245 5.204851 4.460959 6.747756 6.852598 7.853798 7.902038 3.094347 2.555463 4.239577 4.045395 1.785588 0.000000 4.119125 2.796395 5.132503 3.366009 2.181394 2.859533 1.108538 3.248481 2.188986 3.930685 5.522236 5.009873 3.923677 6.416180 5.339711 6.796801 5.953677 7.511003 7.143389 3.985881 4.232794 2.523889 3.095459 3.882223 2.721126 0.000000 4.632408 3.452256 6.636791 3.913413 2.181935 3.514649 1.107657 4.361822 2.194712 5.320748 6.927195 6.176919 4.875864 7.810725 7.036172 8.241673 6.955637 8.832206 8.257699 4.056181 4.980176 2.547352 2.502206 4.361026 3.876732 1.782932 0.000000 6.203028 3.951115 6.613221 3.503020 3.521893 2.196800 2.197361 4.860367 1.106597 5.247575 7.417462 7.127613 5.961596 7.586557 6.686707 8.736395 8.236137 9.651352 9.429174 3.794264 4.374369 4.378537 3.842873 2.567187 2.501357 2.507351 2.560582 0.000000 5.733042 3.382860 6.811149 2.820879 2.846797 2.179555 2.179436 4.651198 1.110533 5.314516 7.538183 7.069787 5.706564 7.602087 7.269128 8.939127 8.138276 9.796088 9.440024 2.594187 3.824503 3.852270 2.658199 2.486508 3.093519 3.096304 2.486617 1.779994 0.000000 4.566938 2.704752 2.195044 2.580472 4.012293 2.955881 4.301072 2.146246 4.212697 1.097576 3.506727 3.950239 3.480921 2.800784 2.711225 4.729416 5.372780 5.960133 6.232124 3.636690 2.095371 4.524430 4.746536 3.535024 2.408043 4.022456 5.402386 4.809661 4.967078 0.000000 5.942916 4.825706 2.207080 4.715784 6.264672 5.346556 6.801535 3.946891 6.716676 2.712937 3.492382 4.527642 4.750011 1.105684 2.780646 4.131795 5.787532 5.477044 6.190224 5.560549 3.816760 6.610109 6.896431 5.661518 4.848414 6.503889 7.892077 7.316338 7.371998 2.555840 0.000000 6.025836 5.745828 2.220526 6.022923 7.087329 6.737039 7.740237 4.563533 7.952301 3.472279 2.798541 4.071728 4.835603 1.105180 2.788086 2.837325 5.040470 4.106304 5.064240 6.880805 5.253229 7.170780 7.805242 7.219170 6.168962 7.312424 8.773357 8.566575 8.667828 3.797838 1.789447 0.000000 4.945864 4.547649 2.214483 4.829189 5.944562 5.860927 6.842980 3.548903 7.050667 2.784615 2.784372 3.548339 3.886037 1.103782 3.517358 3.437291 4.628750 4.541504 5.050681 5.521278 4.040249 6.078124 6.492680 6.357379 5.562799 6.646739 7.861233 7.834792 7.599316 3.203472 1.792644 1.792079 0.000000 5.231447 4.781728 2.212551 5.285457 5.604877 5.255474 5.587503 3.664802 6.012113 2.765815 2.786211 3.631367 4.071663 3.518065 1.103781 3.373934 4.702623 4.499809 5.068046 6.378294 5.108074 5.628214 6.642966 5.996634 4.317486 4.737891 6.487002 6.274681 7.024553 3.075630 3.801054 3.805907 4.384445 0.000000 6.170885 5.854152 2.219581 6.237978 6.922300 6.430100 7.122170 4.616780 7.429770 3.460545 2.808224 4.122751 4.928933 2.783790 1.104522 2.805439 5.091497 4.093603 5.087879 7.297144 5.766053 6.953715 7.877787 7.026700 5.545496 6.379976 8.086016 7.770448 8.373149 3.728102 3.120963 2.570630 3.805017 1.791753 0.000000 6.078215 4.945933 2.205123 4.982084 6.068385 4.952402 6.082767 4.000074 6.085390 2.693806 3.494527 4.564361 4.834602 2.784749 1.105866 4.106602 5.822043 5.462090 6.201185 6.061549 4.492401 6.363781 6.968808 5.414034 4.026525 5.429699 7.113406 6.364281 7.018338 2.451801 2.562720 3.135282 3.801405 1.792539 1.786876 0.000000 5.822740 6.428714 2.762524 7.133397 7.468737 7.728580 8.052672 5.035607 8.638487 4.240800 2.180430 3.437939 4.734245 2.979569 2.902875 1.095627 3.908062 2.164471 3.435664 8.065324 6.655605 7.238828 8.349502 8.443625 7.035514 7.407868 8.947526 9.176647 9.476589 4.927718 3.881650 2.370788 3.524319 3.405229 2.279229 3.827291 0.000000 2.403771 5.045260 4.728089 6.456009 5.221227 7.353794 6.246582 4.134519 7.493375 4.855421 3.439688 2.160556 2.642150 5.668094 5.731653 3.906599 1.094664 3.442523 2.186865 6.980084 6.630839 4.359567 5.866597 8.382077 7.161078 5.929301 6.678151 8.259434 8.034248 5.939610 6.620331 6.020755 5.401161 5.513442 6.090579 6.672614 5.002190 0.000000 6.115928 7.681263 4.732846 8.704854 8.439206 9.425855 9.172572 6.306562 10.075890 5.978238 3.452531 3.924466 5.419413 5.120054 5.081857 2.173462 3.431416 1.095903 2.184373 9.531975 8.403253 7.901932 9.282407 10.283626 8.828951 8.534253 9.886857 10.668301 10.864954 6.890797 6.156541 4.605338 5.290503 5.218763 4.571920 6.127542 2.486787 4.355690 0.000000 4.840513 7.166430 5.478626 8.460017 7.563780 9.298777 8.456656 5.990580 9.627644 6.231333 3.950002 3.452064 4.668283 6.176224 6.190073 3.441960 2.173952 2.185263 1.095295 9.116664 8.418944 6.776021 8.293739 10.284064 8.903556 7.952339 8.960013 10.307723 10.288234 7.304386 7.257372 6.066801 6.054342 6.072861 6.091695 7.269329 4.339018 2.532228 2.519376 0.000000 0.7145231 0.2489559 0.2038275 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= 226 227 227 227 227 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 61887 LenC2= 11143 LenP2D= 36179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.921833043276 -789.055974440126 -0.134141396849 -789.216587162449 -0.160612722323 -788.534445849977 0.682141312472 -789.217078357465 -0.682632507488 -789.292431045579 -0.075352688114 -789.293957152200 -0.001526106621 -789.294089039849 -0.000131887649 -789.294114838423 -0.000025798574 -789.293955980106 0.000158858316 -789.293956102947 -0.000000122841 -789.293956658609 -0.000000555662 -789.293957155249 -0.000000496640 -789.293957241474 -0.000000086225 -789.293957245210 -0.000000003737 -789.293957245908 -0.000000000698 -789.293957246011 -0.000000000103 -789.293957246029 -0.000000000018 -789.293957246 18 7.859169334517e+02 -4.746079765230e+03 1.715533509483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35999170e-02 -1.24454172e+00 2.42844609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 -0.018937887 0.072542543 -0.030717303 -0.002021085 -0.013408904 -0.011087045 0.001122202 0.004646263 0.004520451 0.003721798 0.006053310 0.009564895 0.001494217 0.020535413 -0.000448533 -0.000894356 -0.006049234 0.000522935 -0.001460635 0.000156734 -0.003252965 -0.009562421 0.031554311 0.007270189 -0.006427872 -0.003500730 -0.004143359 0.010623337 -0.020363999 0.001982517 -0.005514961 -0.008793092 0.003014704 -0.005538487 0.001439504 -0.001165526 0.018073516 -0.070187384 0.026770720 0.001806012 -0.002751109 0.002754821 -0.000028328 -0.003254181 -0.008047644 0.001362437 -0.006401025 -0.000664558 -0.001013581 0.011562809 -0.001916293 0.011189592 -0.003718399 0.000485563 0.004409162 0.008666175 -0.000033010 0.000021539 -0.001999692 -0.003152510 0.000276824 0.002669062 -0.002586195 -0.004431079 -0.008371730 0.007317672 -0.001651085 -0.002586041 -0.001362974 -0.000711126 -0.000438464 0.002163389 -0.000618159 0.000839828 -0.000994242 0.001710532 -0.001016761 0.000388540 -0.000398715 0.002067999 0.000207110 -0.000949237 -0.000973649 -0.000308477 0.000146350 0.001806228 0.001768329 -0.003275456 -0.002206863 0.001735305 -0.005628809 -0.004427644 -0.001740946 0.004447920 -0.003339470 -0.001475063 0.000145884 0.002457801 0.004703656 -0.001252923 0.004353152 -0.002609172 0.006941991 -0.002753582 -0.000787612 -0.005179681 -0.005464927 0.000576542 0.002024367 -0.002523937 0.000212933 -0.001508861 0.000501796 -0.000364175 0.004070989 -0.001022792 0.000525107 0.003416073 0.003700683 0.000372224 0.072542543 0.011705236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.311097347785 -789.311113793602 -0.000016445817 -789.311112303458 0.000001490144 -789.311114046094 -0.000001742636 -789.311114044137 0.000000001957 -789.311114087356 -0.000000043220 -789.311114088917 -0.000000001561 -789.311114088969 -0.000000000052 -789.311114088973 -0.000000000004 -789.311114089 9 7.851602185091e+02 -4.705725115549e+03 1.695832548579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738513 -14.005333 -9.978115 -9.940855 -9.932378 -9.923886 -9.921049 -9.913510 -9.912556 -9.910010 -9.907523 -9.907193 -9.903579 -9.899272 -9.894799 -9.892709 -9.892677 -9.892422 -9.887833 -0.933975 -0.854409 -0.792660 -0.750910 -0.723110 -0.695415 -0.680279 -0.670984 -0.666913 -0.621945 -0.595301 -0.581774 -0.566432 -0.553634 -0.539288 -0.515470 -0.500079 -0.467612 -0.456804 -0.440576 -0.422610 -0.409623 -0.401965 -0.393150 -0.390439 -0.389271 -0.383384 -0.378841 -0.369588 -0.359452 -0.355536 -0.350634 -0.344915 -0.341315 -0.336158 -0.332566 -0.321200 -0.314241 -0.307407 -0.302623 -0.300244 -0.295614 -0.283225 -0.279345 -0.275569 -0.245771 -0.226915 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2.324108 2.217666 2.033654 2.251355 2.362913 2.497255 2.377683 2.540908 2.308130 2.923651 2.675617 2.758463 2.813699 2.844115 3.003440 3.009683 2.944119 2.783471 2.992140 2.980510 2.860143 2.940452 3.046050 2.833628 2.749709 2.793470 2.632232 2.720809 2.678821 2.652568 2.672629 2.718799 2.713829 2.770735 2.716107 2.853462 2.813437 2.780920 2.748242 2.677432 2.717632 2.841389 2.949647 2.941252 2.981266 2.789973 3.001791 2.947986 3.239391 4.248963 5.187649 57.410981 57.411907 57.414308 57.408297 57.403125 57.400152 57.403083 57.398432 57.397896 57.394602 57.382057 57.383041 57.407818 57.392761 57.403074 57.393744 57.387190 80.070204 105.842533 7.851602185091D+02 PT4685.700S 2018-04-14T02:54:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.187407 -0.124202 0.042148 -0.470290 -0.468653 -0.397534 -0.381870 0.244063 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225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73851 -14.00533 -9.97812 -9.94086 -9.93238 -9.92389 -9.92105 -9.91351 -9.91256 -9.91001 -9.90752 -9.90719 -9.90358 -9.89927 -9.89480 -9.89271 -9.89268 -9.89242 -9.88783 -0.93397 -0.85441 -0.79266 -0.75091 -0.72311 -0.69542 -0.68028 -0.67098 -0.66691 -0.62194 -0.59530 -0.58177 -0.56643 -0.55363 -0.53929 -0.51547 -0.50008 -0.46761 -0.45680 -0.44058 -0.42261 -0.40962 -0.40196 -0.39315 -0.39044 -0.38927 -0.38338 -0.37884 -0.36959 -0.35945 -0.35554 -0.35063 -0.34491 -0.34132 -0.33616 -0.33257 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H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 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 1.13252 0.85916 0.97258 0.87174 1.31485 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H H H H H H H H H H H H H H H H H H -0.245430 -0.135281 0.008194 -0.461934 -0.442608 -0.384119 -0.374201 0.275852 -0.397822 -0.360968 0.538369 0.091363 -0.102350 -0.708148 -0.711300 -0.425445 -0.371990 -0.258098 -0.246067 0.219493 0.225273 0.282829 0.200257 0.197478 0.212852 0.205339 0.201236 0.217078 0.188384 0.230534 0.211259 0.223185 0.238255 0.237373 0.222793 0.209706 0.241134 0.286358 0.227468 0.233695 0.00000 -1.28670116e-01 -1.39177335e+00 -2.93348444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3270 -3.5375 -0.7456 3.6300 -96.8322 -114.1076 -116.8019 0.5262 -2.1107 -3.3249 12.4150 -4.8604 -7.5546 0.5262 -2.1107 -3.3249 47.4280 -3.6152 6.4718 21.9238 13.1886 -5.0349 -1.5002 1.9478 -5.1926 1.6297 -4958.3789 -1718.7897 -526.1064 19.3355 -17.8900 42.9748 23.1464 92.7259 49.9925 -1089.8934 -1000.0689 -383.2569 3.4578 15.3439 1.7768 0 -789.3111141 6.808E-9 3.892E-5 9.2302811,-3.6135946,-5.6166865,0.3912533,-1.5692215,-2.4719521 C01 [X(C17H21N1O1)] -0.1286701 -1.3917733 -0.2933484 @ 0.000025437 0.000083033 0.000047829 0.000005728 -0.000029697 0.000017843 -0.000075591 0.000092875 -0.000106782 0.000027310 0.000014159 -0.000029338 -0.000057127 0.000027226 -0.000018835 -0.000016855 -0.000017866 0.000012377 -0.000000078 -0.000002383 0.000015171 0.000036902 0.000117522 0.000133930 0.000000032 0.000003661 0.000013607 0.000018322 -0.000055049 0.000023720 0.000049120 -0.000046092 -0.000007793 -0.000047399 0.000049505 0.000044625 -0.000036867 -0.000167752 -0.000200415 0.000014846 -0.000058035 0.000067855 0.000024369 -0.000006193 0.000051689 -0.000001871 -0.000006741 -0.000000555 0.000041593 -0.000002258 -0.000001378 -0.000005289 0.000010445 -0.000004750 -0.000019610 -0.000015445 -0.000003912 0.000007152 0.000002332 0.000012688 -0.000015086 0.000000335 0.000018543 0.000008289 -0.000015225 -0.000003080 -0.000006459 -0.000016539 0.000008312 0.000005648 0.000001012 -0.000001918 0.000012239 -0.000003119 0.000006705 -0.000003945 -0.000002459 -0.000002462 0.000001057 -0.000008328 0.000005981 -0.000003672 -0.000011849 0.000001774 0.000003240 -0.000001367 -0.000001251 0.000022300 0.000012645 -0.000029321 0.000013002 0.000017619 -0.000000287 -0.000003641 0.000015728 -0.000009839 -0.000002816 0.000013449 -0.000005107 -0.000003947 -0.000005006 -0.000008589 -0.000003088 -0.000003788 -0.000010786 0.000009206 0.000001119 -0.000004241 0.000000794 0.000008750 -0.000006257 -0.000007445 -0.000001727 -0.000007462 -0.000005897 0.000002041 -0.000008348 -0.000009900 0.000003462 -0.000009946 234.18799999999987 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288863 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26006.inp" -scrdir="/scratch/" chk=000288863-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 000288863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000094 0.079346 0.027344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.399315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.4212543523 232 540 232 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 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 0 234.18799999999987 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858130 0.000000 4.289154 3.886750 0.000000 4.312603 1.478481 4.408040 0.000000 2.904694 1.488759 5.091554 2.450090 0.000000 5.276879 2.518527 4.999792 1.551908 2.962710 0.000000 4.145190 2.504227 5.632607 2.923130 1.551528 2.552307 0.000000 2.435217 1.408561 2.599896 2.501154 2.540094 3.386496 3.405181 0.000000 5.321815 2.953270 6.011889 2.534023 2.558490 1.549783 1.548355 4.017891 0.000000 3.651422 2.458445 1.514040 2.919148 3.735378 3.557768 4.272350 1.385465 4.562339 0.000000 3.701762 4.372486 1.528671 5.280008 5.340560 6.002685 6.056284 2.967137 6.765629 2.534616 0.000000 2.402603 3.846737 2.568756 5.051281 4.540419 5.892303 5.438461 2.566947 6.389639 2.854487 1.422444 0.000000 1.275856 2.499956 3.016084 3.851816 3.087565 4.773014 4.146276 1.501411 5.128020 2.476999 2.560820 1.496870 0.000000 5.276507 4.701733 1.568966 4.926627 6.085370 5.697681 6.761875 3.600957 6.925646 2.500586 2.531180 3.618823 4.078951 0.000000 5.432754 4.830690 1.566379 5.186501 5.891589 5.338505 6.050969 3.664567 6.326704 2.484639 2.534147 3.667026 4.181432 2.544447 0.000000 4.841976 5.790396 2.560013 6.673719 6.723156 7.357904 7.404790 4.385630 8.136991 3.859361 1.418900 2.441770 3.838194 3.111800 3.075293 0.000000 2.791926 4.993813 3.873770 6.307482 5.432172 7.171180 6.379260 3.852682 7.503270 4.276919 2.465570 1.423639 2.494704 4.790031 4.833350 2.812543 0.000000 5.045452 6.600958 3.862616 7.659642 7.347866 8.406570 8.112328 5.236579 9.027746 4.996481 2.464170 2.828589 4.323605 4.415236 4.394487 1.408949 2.436688 0.000000 4.194833 6.267470 4.383339 7.504559 6.790962 8.327492 7.662868 5.024311 8.749024 5.168528 2.854710 2.458342 3.799313 5.120252 5.133327 2.448821 1.404027 1.418246 0.000000 4.703928 2.094010 5.384610 1.110367 2.656558 2.173623 3.264392 3.331446 2.765920 3.924195 6.163178 5.798746 4.494000 5.775924 6.262666 7.559419 6.959192 8.473674 8.213299 0.000000 4.700612 2.121297 3.945076 1.103810 3.404821 2.214974 3.950419 2.632706 3.512462 2.605660 4.991864 5.006990 4.030394 4.155272 4.784351 6.316963 6.335029 7.405096 7.416027 1.782310 0.000000 2.131262 2.122112 5.149349 3.395772 1.097594 3.969709 2.212312 2.675038 3.525541 3.996479 5.078940 4.056688 2.645823 6.251092 5.998719 6.384233 4.718103 6.818384 6.099002 3.642500 4.224751 0.000000 3.476400 2.109333 5.943075 2.683100 1.110052 3.335777 2.185450 3.359510 2.821326 4.552995 6.206269 5.358524 3.864220 6.767328 6.847612 7.592856 6.180114 8.186548 7.566429 2.406421 3.661393 1.779644 0.000000 6.294168 3.464736 5.703526 2.190864 3.951652 1.107632 3.516003 4.333015 2.199335 4.327744 6.844565 6.847968 5.768670 6.189597 5.971396 8.167538 8.164413 9.287995 9.289239 2.504290 2.546212 5.001637 4.131169 0.000000 5.327555 2.814138 4.383838 2.191189 3.400547 1.107806 2.858221 3.232919 2.186655 3.085529 5.465061 5.535438 4.626246 5.204851 4.460959 6.747756 6.852598 7.853798 7.902039 3.094346 2.555463 4.239577 4.045395 1.785587 0.000000 4.119125 2.796395 5.132504 3.366009 2.181394 2.859533 1.108538 3.248481 2.188985 3.930685 5.522236 5.009873 3.923678 6.416180 5.339712 6.796801 5.953677 7.511004 7.143389 3.985880 4.232794 2.523890 3.095458 3.882223 2.721126 0.000000 4.632408 3.452256 6.636791 3.913413 2.181935 3.514648 1.107657 4.361821 2.194712 5.320748 6.927195 6.176919 4.875864 7.810724 7.036172 8.241673 6.955637 8.832207 8.257699 4.056180 4.980175 2.547352 2.502205 4.361026 3.876732 1.782931 0.000000 6.203028 3.951115 6.613221 3.503020 3.521893 2.196800 2.197361 4.860366 1.106597 5.247574 7.417462 7.127613 5.961596 7.586556 6.686707 8.736395 8.236136 9.651353 9.429174 3.794264 4.374368 4.378537 3.842873 2.567188 2.501356 2.507351 2.560582 0.000000 5.733041 3.382860 6.811149 2.820879 2.846796 2.179555 2.179436 4.651197 1.110533 5.314515 7.538183 7.069787 5.706564 7.602087 7.269127 8.939127 8.138276 9.796088 9.440024 2.594187 3.824503 3.852270 2.658199 2.486510 3.093519 3.096304 2.486616 1.779994 0.000000 4.566938 2.704752 2.195045 2.580472 4.012293 2.955880 4.301072 2.146247 4.212697 1.097577 3.506728 3.950240 3.480921 2.800784 2.711225 4.729416 5.372781 5.960134 6.232124 3.636690 2.095370 4.524431 4.746536 3.535023 2.408043 4.022456 5.402386 4.809661 4.967078 0.000000 5.942916 4.825705 2.207080 4.715784 6.264672 5.346556 6.801534 3.946891 6.716676 2.712937 3.492381 4.527641 4.750010 1.105684 2.780645 4.131795 5.787532 5.477044 6.190223 5.560549 3.816760 6.610109 6.896431 5.661517 4.848414 6.503889 7.892077 7.316337 7.371998 2.555839 0.000000 6.025835 5.745828 2.220526 6.022922 7.087330 6.737039 7.740236 4.563533 7.952301 3.472279 2.798541 4.071728 4.835602 1.105180 2.788086 2.837325 5.040470 4.106304 5.064240 6.880805 5.253229 7.170781 7.805242 7.219169 6.168963 7.312424 8.773357 8.566575 8.667828 3.797838 1.789447 0.000000 4.945864 4.547649 2.214483 4.829189 5.944562 5.860926 6.842980 3.548904 7.050667 2.784615 2.784372 3.548338 3.886037 1.103782 3.517358 3.437291 4.628750 4.541504 5.050681 5.521278 4.040250 6.078124 6.492681 6.357378 5.562799 6.646739 7.861233 7.834792 7.599317 3.203472 1.792644 1.792079 0.000000 5.231448 4.781729 2.212552 5.285458 5.604878 5.255475 5.587503 3.664802 6.012114 2.765816 2.786211 3.631367 4.071663 3.518065 1.103781 3.373934 4.702623 4.499809 5.068046 6.378294 5.108075 5.628216 6.642967 5.996634 4.317487 4.737892 6.487002 6.274681 7.024553 3.075631 3.801054 3.805907 4.384445 0.000000 6.170885 5.854152 2.219581 6.237979 6.922301 6.430100 7.122170 4.616780 7.429770 3.460545 2.808224 4.122751 4.928933 2.783790 1.104522 2.805440 5.091497 4.093603 5.087879 7.297144 5.766053 6.953716 7.877787 7.026700 5.545496 6.379977 8.086016 7.770449 8.373149 3.728103 3.120962 2.570629 3.805017 1.791753 0.000000 6.078215 4.945934 2.205124 4.982085 6.068385 4.952402 6.082767 4.000074 6.085390 2.693806 3.494527 4.564361 4.834602 2.784750 1.105866 4.106602 5.822044 5.462090 6.201185 6.061549 4.492402 6.363782 6.968809 5.414034 4.026526 5.429700 7.113407 6.364281 7.018338 2.451801 2.562720 3.135282 3.801405 1.792539 1.786876 0.000000 5.822740 6.428714 2.762524 7.133397 7.468738 7.728580 8.052672 5.035608 8.638487 4.240801 2.180431 3.437939 4.734245 2.979569 2.902875 1.095628 3.908063 2.164472 3.435664 8.065324 6.655606 7.238829 8.349503 8.443625 7.035515 7.407868 8.947527 9.176647 9.476589 4.927719 3.881650 2.370788 3.524319 3.405229 2.279229 3.827291 0.000000 2.403771 5.045260 4.728089 6.456009 5.221227 7.353794 6.246582 4.134519 7.493375 4.855421 3.439689 2.160556 2.642150 5.668094 5.731653 3.906599 1.094664 3.442524 2.186865 6.980084 6.630839 4.359568 5.866597 8.382077 7.161078 5.929302 6.678152 8.259434 8.034248 5.939611 6.620330 6.020755 5.401162 5.513442 6.090579 6.672614 5.002191 0.000000 6.115927 7.681262 4.732846 8.704853 8.439206 9.425855 9.172571 6.306562 10.075889 5.978237 3.452531 3.924466 5.419413 5.120053 5.081856 2.173462 3.431416 1.095902 2.184373 9.531974 8.403252 7.901932 9.282407 10.283626 8.828951 8.534253 9.886857 10.668301 10.864954 6.890797 6.156541 4.605338 5.290502 5.218762 4.571920 6.127541 2.486786 4.355690 0.000000 4.840513 7.166430 5.478626 8.460018 7.563780 9.298777 8.456656 5.990581 9.627644 6.231333 3.950003 3.452064 4.668283 6.176224 6.190073 3.441960 2.173953 2.185264 1.095295 9.116664 8.418944 6.776021 8.293739 10.284065 8.903557 7.952339 8.960013 10.307723 10.288234 7.304386 7.257373 6.066802 6.054343 6.072861 6.091695 7.269329 4.339019 2.532228 2.519377 0.000000 C17H21NO 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 0 234.18799999999987 AuxInfo=1/0/N:14,15,9,19,18,6,7,17,16,4,5,10,12,11,8,13,3,2,1/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40O1NCCCCCC3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2;s6s7;s3s8;s3;s11;s1s8s12;s3;s3;s11;s12;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7145231 0.2489559 0.2038275 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= 12246 NPrTT= 61887 LenC2= 11143 LenP2D= 36179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.952341418945 -789.077754968075 -0.125413549131 -789.193625157345 -0.115870189269 -786.938734259804 2.254890897541 -788.998752404414 -2.060018144610 -789.297124081075 -0.298371676661 -789.308350777392 -0.011226696317 -789.310541925267 -0.002191147875 -789.311193841910 -0.000651916643 -789.311246277113 -0.000052435203 -789.311249255538 -0.000002978425 -789.311068874217 0.000180381321 -789.311069533549 -0.000000659333 -789.311069415078 0.000000118471 -789.311069551132 -0.000000136054 -789.311069573877 -0.000000022745 -789.311069574813 -0.000000000936 -789.311069574873 -0.000000000060 -789.311069574916 -0.000000000043 -789.311069575 19 7.851603262492e+02 -4.705725124735e+03 1.695832474559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606165. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.73D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.41D+02 2.36D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 7.34D-01 6.05D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.42D-04 8.33D-04. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.78D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.25D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.32D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.786 2.630 208.003 11.027 2.696 121.720 425.817 43.136 488.148 40.197 29.300 203.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3660.300S 2018-04-14T03:10:24.000+02:00 -18.73851 -14.00534 -9.97811 -9.94087 -9.93238 -9.92388 -9.92105 -9.91351 -9.91255 -9.91000 -9.90752 -9.90719 -9.90358 -9.89928 -9.89480 -9.89272 -9.89268 -9.89242 -9.88783 -0.93397 -0.85441 -0.79266 -0.75091 -0.72311 -0.69542 -0.68028 -0.67098 -0.66691 -0.62195 -0.59530 -0.58177 -0.56643 -0.55363 -0.53929 -0.51547 -0.50008 -0.46761 -0.45680 -0.44057 -0.42261 -0.40963 -0.40197 -0.39315 -0.39044 -0.38927 -0.38339 -0.37884 -0.36959 -0.35946 -0.35554 -0.35064 -0.34492 -0.34132 -0.33616 -0.33257 -0.32120 -0.31424 -0.30741 -0.30263 -0.30025 -0.29562 -0.28322 -0.27935 -0.27557 -0.24578 -0.22691 -0.22312 -0.19173 -0.15816 -0.09250 -0.04009 -0.02804 0.04326 0.07355 0.08999 0.09629 0.10168 0.10390 0.10424 0.10859 0.11330 0.11398 0.12388 0.12492 0.13536 0.13664 0.14102 0.14982 0.15330 0.15637 0.16047 0.17022 0.17880 0.18137 0.18292 0.18561 0.18967 0.19445 0.19855 0.20053 0.20358 0.21123 0.21541 0.21798 0.22306 0.23242 0.23543 0.24253 0.25278 0.26438 0.27026 0.27462 0.28115 0.28656 0.29061 0.29326 0.30139 0.30682 0.31488 0.31643 0.31959 0.32580 0.33334 0.33694 0.35017 0.35344 0.36303 0.36992 0.37503 0.37809 0.38360 0.39279 0.39973 0.40135 0.41194 0.41875 0.42300 0.42787 0.43191 0.44106 0.44672 0.44999 0.45727 0.47049 0.48010 0.48582 0.49058 0.50208 0.51550 0.52186 0.52808 0.54734 0.55936 0.56334 0.58090 0.58789 0.59683 0.61284 0.62321 0.62988 0.63743 0.65160 0.70386 0.70744 0.74213 0.74517 0.79643 0.80867 0.81175 0.81756 0.84129 0.86487 0.87642 0.89640 0.92294 0.93979 0.94295 0.95015 0.96506 0.97324 0.98312 1.01004 1.01991 1.02428 1.03247 1.04238 1.06268 1.08492 1.09637 1.11272 1.12013 1.12428 1.13324 1.14312 1.15069 1.15666 1.17130 1.18085 1.18823 1.21688 1.23442 1.24971 1.27468 1.28031 1.29790 1.33811 1.34558 1.39834 1.45013 1.49198 1.53138 1.57320 1.73316 22.30897 22.48620 22.49619 22.57747 22.57832 22.58609 22.59661 22.61874 22.62335 22.65812 22.66663 22.67649 22.69215 22.71678 22.72495 22.78249 22.81173 31.57604 41.57809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.245426 -0.135018 0.008160 -0.462258 -0.442365 -0.383809 -0.374128 0.275523 -0.398100 -0.360759 0.538446 0.091400 -0.102333 -0.708316 -0.711299 -0.425411 -0.372083 -0.258097 -0.246048 0.219533 0.225292 0.282746 0.200149 0.197445 0.212825 0.205326 0.201229 0.217105 0.188434 0.230491 0.211303 0.223221 0.238296 0.237390 0.222804 0.209682 0.241109 0.286375 0.227475 0.233688 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 O N C C C C C C C C C C C C C C C C C -0.245426 -0.135018 0.008160 -0.017433 0.040531 0.026461 0.032427 0.275523 0.007439 -0.130268 0.538446 0.091400 -0.102333 -0.035496 -0.041423 -0.184302 -0.085707 -0.030623 -0.012359 0.00000 -1.03374300e-01 1.36809712e+00 3.97221690e-01 2.58785896e+02 2.62983839e+00 2.08002894e+02 1.10274701e+01 2.69557240e+00 1.21719866e+02 -14.5876 -3.8639 -0.0007 -0.0006 -0.0004 8.1530 21.7552 50.2658 60.4693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4679 50.2158 60.3901 91.8587 111.4162 144.0733 166.0269 211.3337 226.3838 245.9139 263.6426 271.0177 295.7034 304.3631 317.5404 350.0208 355.5494 398.7871 431.9110 442.8196 448.0227 461.4069 470.1589 489.7264 514.1135 550.6666 561.3854 596.5572 647.2007 694.6427 721.6211 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