Gaussian 09 GINC-KIMIK2020 CBGUSER 000258985 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27983.inp" -scrdir="/scratch/" chk=000258985.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 000258985 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 14 14 14 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 14.0030740 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 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 2 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 (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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 5 6 7 8 9 12 7 19 20 8 21 22 10 11 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 18 17 35 36 37 38 39 1.5014 1.5014 1.5013 1.495 1.4949 1.4232 1.1534 1.5422 1.1111 1.1136 1.5421 1.1136 1.1111 1.5398 1.5398 1.4937 1.1145 1.1133 1.1133 1.1145 1.4129 1.415 1.0965 1.0964 1.099 1.0965 1.0964 1.099 1.3991 1.0872 1.393 1.0867 1.404 1.4961 1.3962 1.0905 1.0846 1.1004 1.0979 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 7 8 1 1 1 7 7 19 1 1 1 8 8 21 1 1 1 10 10 11 2 2 2 4 4 23 2 2 2 5 5 25 2 2 13 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 15 15 15 37 37 38 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 6 8 9 9 7 19 20 19 20 20 8 21 22 21 22 22 10 11 12 11 12 12 4 23 24 23 24 24 5 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 18 18 17 35 35 16 36 36 37 38 39 38 39 39 108.5205 113.5109 113.4958 110.4642 117.8063 117.8688 109.052 109.3723 112.4687 108.7278 109.7955 107.3491 109.0496 112.4664 109.3669 109.7939 108.7403 107.349 109.7942 109.7712 111.903 109.3812 107.9675 107.9651 109.4517 109.4198 111.4531 108.9801 109.9957 107.4884 109.4521 111.4556 109.3902 109.9989 108.9987 107.4936 120.4211 120.3682 118.9805 112.6614 111.3283 110.4122 107.1712 107.4256 107.6106 112.6582 111.3279 110.4054 107.1796 107.4244 107.6146 120.3672 120.2278 119.3937 119.8641 120.5317 119.5947 120.2477 119.7398 120.0097 121.1755 119.3088 119.5156 119.362 120.417 120.2206 110.3957 112.3571 112.3784 107.1191 107.2289 107.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 3 3 12 12 6 6 13 13 -1 -2 179.967 estimate D2E/DX2|estimate D2E/DX2 179.9981 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 2 2 14 14 2 2 13 13 9 9 33 33 9 9 34 34 13 13 18 18 13 13 13 17 17 17 14 14 35 35 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 2 2 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 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 7 19 20 7 19 20 8 21 22 8 21 22 10 11 12 10 11 12 4 23 24 4 23 24 5 25 26 5 25 26 13 14 13 14 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 18 17 18 17 35 17 35 16 36 16 36 37 38 39 37 38 39 15 36 15 36 -62.0391 179.178 60.0034 170.7855 52.0026 -67.172 62.0437 -59.9934 -179.1629 -170.7723 67.1906 -51.9789 -57.5194 -177.7946 62.3523 177.9505 57.6753 -62.1778 -58.6591 -178.0157 63.2402 161.7996 42.4431 -76.301 58.6654 -63.2399 178.027 -161.8215 76.2732 -42.4599 160.8009 -24.7671 24.2499 -161.318 60.2025 179.8298 -62.5679 179.3872 -60.9855 56.6168 -63.4407 56.1865 173.7888 -60.2149 62.561 -179.8176 63.4228 -173.8013 -56.1799 -179.3989 -56.623 60.9983 67.0099 -172.5611 -53.0985 -172.4784 -52.0494 67.4132 -55.2325 65.1965 -175.3409 -66.9389 172.6238 53.161 172.5354 52.0981 -67.3647 55.2879 -65.1494 175.3878 173.9808 -4.787 -0.5278 -179.2956 -173.9534 4.9252 0.5582 179.4368 0.3967 -178.9909 179.1748 -0.2129 -0.4643 179.6451 -179.3535 0.7559 -0.2883 179.9373 179.0976 -0.6767 86.4161 -154.079 -33.2419 -92.973 26.5319 147.369 0.3249 -179.9003 -179.7847 -0.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10001 LenP2D= 32214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00239 0.00256 0.00321 0.00477 0.00543 0.00587 0.00793 0.00838 0.01566 0.01780 0.01856 0.01985 0.02024 0.02057 0.02084 0.02160 0.02176 0.02287 0.02602 0.03984 0.04393 0.04671 0.04885 0.04973 0.05228 0.05332 0.05368 0.05401 0.05621 0.05740 0.05759 0.05916 0.06031 0.07136 0.07254 0.07832 0.08204 0.08591 0.08788 0.08804 0.08976 0.09104 0.09238 0.10102 0.12070 0.13998 0.14898 0.15152 0.15629 0.15924 0.15979 0.16000 0.16002 0.16008 0.16025 0.16033 0.16080 0.16106 0.16193 0.16840 0.17665 0.21558 0.21784 0.21918 0.22347 0.23318 0.23648 0.24781 0.25337 0.26827 0.27304 0.28521 0.29111 0.29212 0.29517 0.30883 0.31815 0.32056 0.32164 0.32231 0.32252 0.32337 0.32478 0.32661 0.32994 0.33475 0.33681 0.33717 0.33825 0.33848 0.33934 0.33948 0.34007 0.34082 0.34562 0.34775 0.34835 0.35093 0.35437 0.35914 0.36732 0.39237 0.40071 0.42745 0.44020 0.44841 0.46196 0.47932 0.55156 1.11131 RFO step: Lambda=-4.52811559D-07. 1 2 3 0.00195555 0.00000198 0.00000000 0.00000128 0.00000041 0.00000041 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 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 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 2.81868 2.81723 2.83790 2.79489 2.78219 2.68547 2.25760 2.90571 2.08198 2.10930 2.90975 2.10947 2.08207 2.93895 2.93864 2.84916 2.08013 2.10681 2.10873 2.08603 2.69643 2.69865 2.08171 2.08400 2.08608 2.08180 2.08399 2.08621 2.67654 2.06886 2.65922 2.06792 2.67570 2.87378 2.67245 2.07188 2.07100 2.09310 2.08669 2.08760 1.89335 2.00301 2.00218 1.95630 2.09105 2.08789 1.92188 1.91266 1.94240 1.88212 1.90948 1.89409 1.93712 1.93969 1.91394 1.90129 1.87907 1.89115 1.92664 1.92713 1.93115 1.89025 1.89325 1.89439 1.94663 1.92208 1.92353 1.89445 1.89594 1.87960 1.94181 1.94595 1.90597 1.90406 1.87711 1.88685 2.12215 2.10547 2.05514 1.96887 1.91495 1.89476 1.87566 1.90532 1.90345 1.96914 1.91526 1.89476 1.87575 1.90488 1.90320 2.12755 2.09706 2.05836 2.10129 2.10378 2.07759 2.08080 2.09620 2.10615 2.11484 2.07794 2.09034 2.08656 2.09547 2.10115 1.93701 1.94454 1.94904 1.87249 1.87212 1.88514 3.07319 3.12901 -1.04431 -3.11187 1.07625 2.97399 0.90642 -1.18864 1.04051 -1.07824 3.11443 -2.97732 1.18711 -0.90341 -0.99030 -3.07989 1.10562 3.08279 0.99319 -1.10448 -0.93592 -3.04045 1.17146 2.76550 0.66097 -1.41030 0.92053 -1.20940 2.98986 -2.77976 1.37349 -0.71043 2.48166 -0.69218 -0.05819 3.05115 1.00160 3.12224 -1.12185 3.08782 -1.07472 0.96437 -1.13846 0.98218 3.02128 -0.98370 1.17033 -3.07029 1.15743 -2.97172 -0.92915 -3.07850 -0.92447 1.11810 1.20346 -2.98922 -0.91060 -2.96801 -0.87751 1.20112 -0.91511 1.17539 -3.02916 -1.20755 2.98462 0.90611 2.96422 0.87321 -1.20530 0.91205 -1.17896 3.02572 3.09180 -0.07284 -0.01844 3.10011 -3.10562 0.00096 0.00494 3.11152 0.02084 -3.11282 -3.09820 0.05133 0.00592 3.13565 -3.10119 0.02855 -0.00942 3.13103 3.12419 -0.01855 1.54763 -2.65008 -0.54035 -1.58591 0.49956 2.60930 -0.00370 3.13904 -3.13336 0.00938 -0.00005 -0.00002 -0.00006 -0.00006 -0.00003 -0.00017 0.00038 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00000 -0.00005 0.00003 0.00002 -0.00008 -0.00010 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00008 -0.00001 0.00003 0.00005 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00006 0.00001 0.00005 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00010 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 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0.00015 -0.00007 0.00049 0.00027 -0.00289 -0.00283 -0.00296 -0.00323 -0.00318 -0.00330 -0.00020 0.00002 -0.00035 -0.00014 2.81867 2.81728 2.83783 2.79474 2.78218 2.68512 2.25798 2.90565 2.08195 2.10933 2.90979 2.10946 2.08204 2.93881 2.93846 2.84912 2.07995 2.10695 2.10878 2.08572 2.69623 2.69863 2.08178 2.08412 2.08613 2.08185 2.08414 2.08624 2.67646 2.06909 2.65921 2.06801 2.67581 2.87363 2.67240 2.07190 2.07108 2.09320 2.08678 2.08774 1.89320 2.00285 2.00189 1.95612 2.09106 2.08785 1.92168 1.91274 1.94227 1.88243 1.90931 1.89422 1.93708 1.93926 1.91404 1.90155 1.87912 1.89121 1.92674 1.92714 1.93106 1.89000 1.89340 1.89447 1.94695 1.92208 1.92352 1.89440 1.89555 1.87973 1.94186 1.94583 1.90615 1.90392 1.87685 1.88715 2.12190 2.10567 2.05518 1.96913 1.91469 1.89483 1.87564 1.90518 1.90353 1.96932 1.91509 1.89479 1.87578 1.90478 1.90323 2.12750 2.09713 2.05832 2.10132 2.10395 2.07740 2.08088 2.09610 2.10618 2.11481 2.07795 2.09037 2.08649 2.09553 2.10117 1.93722 1.94428 1.94894 1.87256 1.87211 1.88524 3.07198 3.12736 -1.04449 -3.11236 1.07563 2.97446 0.90659 -1.18860 1.04084 -1.07794 3.11485 -2.97758 1.18682 -0.90357 -0.98934 -3.07869 1.10678 3.08437 0.99502 -1.10269 -0.93580 -3.04046 1.17131 2.76598 0.66132 -1.41010 0.92030 -1.20940 2.98945 -2.78033 1.37316 -0.71118 2.48320 -0.69043 -0.05623 3.05333 1.00174 3.12253 -1.12164 3.08814 -1.07426 0.96476 -1.13791 0.98288 3.02189 -0.98386 1.16996 -3.07053 1.15690 -2.97247 -0.92977 -3.07879 -0.92497 1.11773 1.20503 -2.98767 -0.90906 -2.96652 -0.87604 1.20257 -0.91358 1.17690 -3.02768 -1.20819 2.98395 0.90549 2.96362 0.87257 -1.20589 0.91137 -1.17968 3.02505 3.09170 -0.07320 -0.01875 3.09953 -3.10557 0.00161 0.00519 3.11237 0.02095 -3.11305 -3.09783 0.05136 0.00591 3.13580 -3.10178 0.02811 -0.00928 3.13096 3.12468 -0.01828 1.54475 -2.65292 -0.54331 -1.58914 0.49638 2.60599 -0.00391 3.13905 -3.13371 0.00924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000037 0.006729 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.100872e-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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 5 6 7 8 9 12 7 19 20 8 21 22 10 11 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 18 17 35 36 37 38 39 1.4916 1.4908 1.5018 1.479 1.4723 1.4211 1.1947 1.5376 1.1017 1.1162 1.5398 1.1163 1.1018 1.5552 1.5551 1.5077 1.1008 1.1149 1.1159 1.1039 1.4269 1.4281 1.1016 1.1028 1.1039 1.1016 1.1028 1.104 1.4164 1.0948 1.4072 1.0943 1.4159 1.5207 1.4142 1.0964 1.0959 1.1076 1.1042 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 4 4 5 7 7 8 1 1 1 7 7 19 1 1 1 8 8 21 1 1 1 10 10 11 2 2 2 4 4 23 2 2 2 5 5 25 2 2 13 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 15 15 15 37 37 38 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 6 8 9 9 7 19 20 19 20 20 8 21 22 21 22 22 10 11 12 11 12 12 4 23 24 23 24 24 5 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 18 18 17 35 35 16 36 36 37 38 39 38 39 39 108.4812 114.764 114.7162 112.0878 119.8085 119.627 110.1155 109.5873 111.2915 107.8378 109.4053 108.5233 110.9887 111.136 109.6609 108.9357 107.6627 108.3549 110.3882 110.4164 110.6466 108.3036 108.4751 108.5407 111.5339 110.1273 110.2103 108.5441 108.6293 107.6933 111.2575 111.4945 109.2043 109.0949 107.5505 108.1087 121.59 120.6346 117.7507 112.8081 109.7185 108.562 107.4672 109.1667 109.0596 112.8237 109.7361 108.562 107.4724 109.1413 109.0455 121.8998 120.1524 117.9351 120.3951 120.538 119.0371 119.2213 120.1034 120.6737 121.1716 119.0574 119.7675 119.5513 120.0618 120.3868 110.9826 111.414 111.6718 107.286 107.2644 108.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A73 3 12 6 13 -1 176.0806 -DE/DX|=|-0.0001 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 2 2 14 14 2 2 13 13 9 9 33 33 9 9 34 34 13 13 18 18 13 13 13 17 17 17 14 14 35 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 2 2 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 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 7 19 20 7 19 20 8 21 22 8 21 22 10 11 12 10 11 12 4 23 24 4 23 24 5 25 26 5 25 26 13 14 13 14 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 18 17 18 17 35 17 35 16 36 16 36 37 38 39 37 38 39 15 36 15 -59.8345 -178.2971 61.6646 170.3969 51.9343 -68.104 59.617 -61.7787 178.4435 -170.588 68.0163 -51.7614 -56.7398 -176.4649 63.3475 176.6308 56.9058 -63.2818 -53.6245 -174.2051 67.1198 158.4513 37.8707 -80.8044 52.7426 -69.2936 171.3063 -159.2684 78.6954 -40.7047 142.1887 -39.6589 -3.3343 174.818 57.3872 178.8909 -64.2773 176.9191 -61.5772 55.2546 -65.2289 56.2748 173.1066 -56.3619 67.0552 -175.9144 66.3161 -170.2667 -53.2364 -176.3851 -52.968 64.0624 68.9529 -171.2699 -52.1733 -170.0545 -50.2773 68.8192 -52.4321 67.3451 -173.5584 -69.1877 171.0063 51.9165 169.8371 50.0311 -69.0587 52.2567 -67.5493 173.3609 177.1471 -4.1733 -1.0565 177.6231 -177.9388 0.0552 0.2828 178.2769 1.1938 -178.3514 -177.5139 2.9408 0.3391 179.6598 -177.6849 1.6358 -0.5398 179.3947 179.0028 -1.0627 88.6729 -151.8386 -30.9597 -90.8657 28.6228 149.5017 -0.2122 179.8535 -179.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900737 0.000000 3.496285 5.426981 0.000000 1.501385 2.479678 3.784249 0.000000 1.501411 2.479542 3.781506 2.437305 0.000000 1.501334 4.344283 2.647050 2.511288 2.511094 0.000000 2.478705 1.495005 5.200719 1.542151 2.892130 3.842024 0.000000 2.478661 1.494863 5.198712 2.892125 1.542117 3.841836 2.456083 0.000000 4.307415 1.423196 6.745356 3.784068 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0.000000 7.192093 4.282377 9.378807 6.570709 6.558391 8.655391 5.191983 5.171434 2.861826 9.444454 9.435739 9.010708 2.443146 2.457698 1.415918 1.414200 0.000000 7.648395 5.029580 10.008197 7.516815 6.689856 9.075196 6.258658 5.221451 3.871396 10.083344 9.456912 9.554431 2.545462 4.361597 1.520739 3.845712 2.552336 0.000000 2.130835 3.423571 4.111655 1.101736 3.384647 2.718740 2.148490 3.878453 4.620487 2.555292 4.147687 3.324922 5.846797 4.970253 7.075917 6.352335 7.289022 8.378594 0.000000 2.163281 2.792216 3.198508 1.116193 2.701718 2.874678 2.179605 3.299726 3.986620 3.482498 4.295148 2.790088 5.215227 4.366030 6.430376 5.748404 6.653736 7.730574 1.800297 0.000000 2.160733 2.786889 3.191945 2.700179 1.116286 2.870250 3.291207 2.175439 3.984198 4.290005 3.481621 2.784125 4.635144 4.973859 5.958430 6.214822 6.644095 6.904197 3.716396 2.499489 0.000000 2.131139 3.414361 4.105971 3.385465 1.101787 2.717110 3.861675 2.148096 4.613932 4.147724 2.556017 3.320848 4.947138 5.854912 6.333832 7.053289 7.270064 7.047266 4.233097 3.718231 1.798507 0.000000 3.425912 2.125912 5.655841 2.156983 3.853640 4.661433 1.100759 3.398468 2.674266 4.944170 5.922260 5.102593 4.056427 2.600163 5.034891 3.933164 4.981434 6.474232 2.469544 2.465478 4.076747 4.892943 0.000000 2.754235 2.137669 5.882263 2.168523 3.317041 4.094908 1.114874 2.773330 2.968257 4.350196 5.047984 5.023084 3.983245 3.529595 5.145543 4.779044 5.472311 6.373037 2.435490 3.092147 4.009260 4.118863 1.789012 0.000000 2.802271 2.148661 5.903054 3.374019 2.177220 4.135816 2.808966 1.115890 2.962512 5.105814 4.375319 5.051895 3.115474 4.295853 4.481135 5.351522 5.441175 5.244270 4.183465 4.051730 3.092112 2.427816 3.817305 2.674435 0.000000 3.429213 2.110762 5.613758 3.848167 2.148149 4.656998 3.392432 1.103880 2.664800 5.926218 4.950400 5.075136 2.620558 4.029823 3.940438 4.977436 4.955674 4.650315 4.892806 4.050451 2.426329 2.472633 4.213617 3.793859 1.797082 0.000000 2.874575 5.236141 3.541591 2.775700 4.279128 2.227216 4.139820 5.287994 6.552599 1.101594 3.502603 2.712408 7.688135 7.004695 8.991866 8.398978 9.304023 10.215927 2.075581 3.112716 4.541155 4.781521 4.536760 4.291444 5.523229 6.247270 0.000000 3.457318 6.279434 3.693418 4.037253 4.687960 2.189124 5.409624 5.927696 7.675118 1.102806 2.670948 2.786305 8.629964 8.353316 10.007492 9.755014 10.513138 11.083784 3.608261 4.405980 5.024566 4.791151 6.024891 5.443829 6.031173 6.798473 1.777354 0.000000 2.678400 5.233259 4.552325 3.199768 4.080668 2.174943 4.240907 4.961418 6.553689 1.103908 2.809702 3.435047 7.472908 7.247843 8.817759 8.610223 9.322830 9.888702 2.689644 3.975678 4.733838 4.297020 4.919105 3.989221 4.840409 5.965299 1.797396 1.797186 0.000000 2.877088 5.232989 3.541059 4.282814 2.779508 2.227300 5.275086 4.145443 6.550829 3.502505 1.101641 2.712547 7.006161 7.683419 8.401879 8.962891 9.291627 9.117909 4.783791 4.548761 3.115332 2.077945 6.252561 5.463755 4.300144 4.538332 4.384703 3.666545 3.853231 0.000000 3.457355 6.276981 3.697170 4.688856 4.038551 2.189205 5.913259 5.418221 7.673166 2.669284 1.102802 2.789380 8.312117 8.665785 9.727908 10.018921 10.506061 10.557424 4.790594 5.030429 4.406088 3.609400 6.796297 5.977139 5.470043 6.028904 3.666556 2.345534 3.070438 1.777447 0.000000 2.676885 5.226749 4.552644 4.079726 3.198307 2.174849 4.940188 4.249746 6.547765 2.811840 1.103973 3.435565 7.050894 7.647606 8.453558 8.942449 9.310275 9.211886 4.294598 4.736268 3.973235 2.689922 5.944873 4.773442 4.015753 4.939430 3.854204 3.076456 2.650322 1.797204 1.797079 0.000000 5.008717 2.735095 7.551463 5.105551 4.031341 6.406952 4.050521 2.548988 2.191785 7.463961 6.744252 6.979233 1.094793 3.444264 2.158123 3.898983 3.423101 2.715055 6.024760 5.433786 4.405808 4.375068 4.609841 4.179993 2.579123 2.075445 7.698924 8.430435 7.294982 6.444521 7.845679 6.513545 0.000000 5.079112 2.722679 6.922510 3.931735 5.023191 6.381864 2.767746 4.185285 2.196571 6.866380 7.572238 6.595701 3.446250 1.094297 3.934598 2.161605 3.438559 5.454967 4.419866 3.864303 5.004792 6.052421 2.015766 3.416031 4.736558 4.579209 6.443708 7.929864 6.902404 7.699489 8.507299 7.636322 4.367102 0.000000 7.364170 4.636162 9.230605 6.349090 7.068315 8.741839 5.046838 5.929768 3.447372 9.288603 9.815304 8.961565 3.901255 2.163549 3.438944 1.096391 2.177532 4.727314 6.853525 6.287651 7.038340 7.990747 4.395384 5.459669 6.347629 6.002013 8.899224 10.364368 9.245807 9.836010 10.807037 9.798036 4.995355 2.470995 0.000000 8.287788 5.378233 10.427696 7.649239 7.637580 9.751111 6.260317 6.240503 3.957739 10.530603 10.521963 10.089619 3.439282 3.448676 2.181863 2.183797 1.095928 2.764258 8.343323 7.710757 7.701803 8.325054 5.990735 6.508956 6.476394 5.967220 10.372153 11.602470 10.396055 10.359906 11.595389 10.383544 4.328001 4.337277 2.512922 0.000000 8.011196 5.446758 10.062936 7.927822 6.910323 9.377488 6.789029 5.546932 4.356881 10.498708 9.721054 9.715409 3.068767 4.859150 2.178482 4.348562 3.091698 1.107620 8.863809 8.015698 6.978449 7.222646 7.019746 7.040290 5.719438 4.798605 10.642124 11.464416 10.400628 9.271718 10.807782 9.569796 3.147823 5.924424 5.189166 3.213518 0.000000 8.570724 5.887416 11.004373 8.352420 7.694527 10.025252 7.008444 6.197710 4.635949 10.958343 10.444255 10.539226 3.423263 4.884253 2.181321 4.102494 2.710078 1.104228 9.151744 8.590080 7.933014 8.081081 7.118382 7.054505 6.158324 5.702756 11.050431 11.982176 10.713936 10.151060 11.546871 10.156565 3.711977 5.957252 4.811643 2.509334 1.781288 0.000000 7.440496 5.076315 9.985865 7.499693 6.466665 8.836692 6.292330 5.000779 4.122132 9.854238 9.059195 9.438791 2.713435 4.878783 2.184911 4.595819 3.423373 1.104713 8.355694 7.832293 6.817672 6.678232 6.670135 6.271347 4.828716 4.433097 10.097059 10.822656 9.586920 8.709673 10.155322 8.720504 2.469055 5.959759 5.550819 3.752618 1.781431 1.787191 0.000000 1.0923474 0.1734421 0.1641040 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9979 LenP2D= 32084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -747.051610232682 -747.137365210286 -0.085754977605 -747.290672128012 -0.153306917726 -746.566748896319 0.723923231693 -747.286741499623 -0.719992603303 -747.378285396497 -0.091543896874 -747.378484111315 -0.000198714818 -747.378565992735 -0.000081881421 -747.378584402995 -0.000018410259 -747.378611982606 -0.000027579611 -747.378612024412 -0.000000041806 -747.378612163015 -0.000000138603 -747.378612253660 -0.000000090645 -747.378612285945 -0.000000032285 -747.378612286710 -0.000000000766 -747.378612286766 -0.000000000055 -747.378612286777 -0.000000000011 -747.378612287 17 7.439354732034e+02 -4.298458432530e+03 1.525797186384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00882393e-01 6.13631086e-01 1.29064541e+00 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 7 7 7 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 0.001095782 -0.005002507 -0.008431063 -0.004200216 0.008640565 0.014359902 -0.019915898 -0.047244409 -0.077493483 0.000177245 0.007871875 0.006121670 0.000540371 0.001709492 0.009731429 0.002602203 0.001873600 0.003095228 0.001158543 -0.005032305 -0.010875047 0.001445513 -0.007020342 -0.009767872 -0.015075079 -0.002771504 -0.004498106 -0.002878053 0.007698973 0.000396517 -0.002226388 -0.003446715 0.007061745 0.018610296 0.043812787 0.071897630 -0.000507587 0.002668967 -0.000959741 -0.003494124 0.002403499 -0.000510053 0.004472080 -0.002384665 0.004613464 0.004876521 0.008955060 -0.005692619 0.003693025 -0.000517831 -0.000566428 0.006021001 -0.008560658 0.003310982 0.004244501 -0.004287363 0.002220040 0.000855060 -0.002513477 0.000466518 0.000586434 0.001634995 -0.002038468 0.003783872 0.004327926 -0.002915738 -0.006858520 -0.005419041 0.005231819 -0.000376558 -0.001231277 0.000743804 -0.000518136 0.001269968 -0.000707357 -0.007646793 0.006408678 -0.001832684 -0.000561700 0.000749728 -0.003819736 -0.004256799 -0.002935068 -0.000529023 0.002806388 -0.000569941 0.004079527 -0.000312381 -0.003768315 -0.001152678 -0.004483258 0.000517126 -0.002568060 0.002567285 0.004107518 0.001251281 0.001864139 -0.003260818 0.002498362 0.000969928 0.003271353 -0.001767205 0.001430250 0.003345569 -0.002022749 0.007470696 -0.000651058 -0.000032466 0.000981307 -0.004615987 -0.002294131 0.003921366 0.001882384 -0.000218011 -0.002862314 -0.001916783 0.003612802 0.077493483 0.012517244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.389058067755 -747.389107527722 -0.000049459967 -747.389107368159 0.000000159563 -747.389107761625 -0.000000393466 -747.389107792118 -0.000000030493 -747.389107798332 -0.000000006214 -747.389107798960 -0.000000000627 -747.389107799068 -0.000000000109 -747.389107799108 -0.000000000039 -747.389107799 9 7.434372894327e+02 -4.282230563819e+03 1.517971385576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014981 -14.013708 -14.012741 -9.990989 -9.942794 -9.938366 -9.933886 -9.933360 -9.930840 -9.930589 -9.908219 -9.908176 -9.906861 -9.896238 -9.891404 -9.889562 -9.886369 -9.885427 -0.881465 -0.853138 -0.829524 -0.763997 -0.739131 -0.708470 -0.690372 -0.670431 -0.645059 -0.624685 -0.612313 -0.588093 -0.576776 -0.543615 -0.521190 -0.510659 -0.483266 -0.457014 -0.438889 -0.431800 -0.427843 -0.424794 -0.415331 -0.396370 -0.384866 -0.381779 -0.376772 -0.366090 -0.365354 -0.361961 -0.355414 -0.348521 -0.347458 -0.336389 -0.330806 -0.322509 -0.320753 -0.309746 -0.308393 -0.302227 -0.299644 -0.290511 -0.287708 -0.284002 -0.239849 -0.208715 -0.193075 -0.161811 -0.026514 -0.019772 -0.016405 -0.011510 0.050035 0.070157 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2.681660 2.668271 2.660063 2.803127 2.663094 2.738789 2.820156 2.684918 2.719558 2.744279 2.729088 2.629328 2.760955 2.775441 2.889190 2.971683 2.805633 2.733133 2.734295 2.816113 3.776596 2.932195 3.825531 3.184217 4.223415 57.410173 57.415095 57.408377 57.413132 57.409672 57.402398 57.406956 57.400833 57.379486 57.388382 57.388512 57.389257 57.391709 57.397651 57.383091 80.060034 80.071439 80.070192 7.434372894327D+02 PT11462.600S 2018-02-21T16:01:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N 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 -0.115959 -0.174868 0.024817 -0.371705 -0.371810 0.331950 -0.390734 -0.389764 0.519172 -0.748795 -0.748346 -0.247464 -0.554281 -0.399760 0.478874 -0.236479 -0.453429 -0.830555 0.206800 0.222111 0.222194 0.206540 0.201538 0.216898 0.216981 0.200765 0.231638 0.233342 0.241557 0.231380 0.233292 0.241520 0.216045 0.213787 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01498 -14.01371 -14.01274 -9.99099 -9.94279 -9.93837 -9.93389 -9.93336 -9.93084 -9.93059 -9.90822 -9.90818 -9.90686 -9.89624 -9.89140 -9.88956 -9.88637 -9.88543 -0.88147 -0.85314 -0.82952 -0.76400 -0.73913 -0.70847 -0.69037 -0.67043 -0.64506 -0.62469 -0.61231 -0.58809 -0.57678 -0.54361 -0.52119 -0.51066 -0.48327 -0.45701 -0.43889 -0.43180 -0.42784 -0.42479 -0.41533 -0.39637 -0.38487 -0.38178 -0.37677 -0.36609 -0.36535 -0.36196 -0.35541 -0.34852 -0.34746 -0.33639 -0.33081 -0.32251 -0.32075 -0.30975 -0.30839 -0.30223 -0.29964 -0.29051 -0.28771 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-0.00279 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15947 0.83080 0.83156 0.79878 0.87914 0.95544 1.15497 0.07360 0.09738 0.33478 1.15917 0.83107 0.81217 0.74686 0.94742 0.96429 1.16250 0.11043 0.10889 0.33303 1.16044 0.82961 0.95286 0.74808 0.82501 0.86378 1.01948 0.22289 0.21655 0.17509 1.17430 0.81413 0.72989 0.64622 0.87634 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0.18521 1.17436 0.81411 0.74722 0.55130 0.92618 0.84816 0.84896 0.20647 0.15576 0.16403 1.17420 0.81431 0.72364 0.73207 0.91478 0.90596 0.90805 0.22125 0.20867 0.21567 0.51788 0.27184 0.50861 0.27317 0.50866 0.27323 0.51793 0.26961 0.51680 0.27308 0.51052 0.27691 0.51044 0.28437 0.51463 0.26504 0.51205 0.25644 0.50959 0.26172 0.50695 0.25606 0.51205 0.25578 0.50957 0.26182 0.50692 0.25601 0.51900 0.24823 0.51797 0.26304 0.51694 0.26536 0.51643 0.25297 0.50730 0.25865 0.51040 0.26640 0.51084 0.26801 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 N N N 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 -0.115916 -0.175831 -0.013791 -0.364672 -0.381049 0.315047 -0.391985 -0.406558 0.480866 -0.725703 -0.726823 -0.224674 -0.544649 -0.400767 0.469965 -0.219062 -0.436539 -0.818609 0.210277 0.218215 0.218113 0.212465 0.210121 0.212566 0.205186 0.220332 0.231511 0.228688 0.236985 0.232170 0.228612 0.237068 0.232767 0.218993 0.217695 0.230602 0.234042 0.223195 0.221150 0.00000 -8.76154101e-02 4.90850564e-01 1.41881183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2227 1.2476 3.6063 3.8225 -111.1515 -104.2090 -116.3243 -8.7820 -14.5886 -9.8079 -0.5899 6.3526 -5.7627 -8.7820 -14.5886 -9.8079 71.2797 -6.9820 44.7160 6.1572 18.7897 78.6602 41.7628 9.3020 7.8820 4.4266 -7417.5892 -828.9372 -793.1705 -8.0937 -346.7571 160.6238 109.8660 -73.5293 92.7284 -1416.5226 -1560.5116 -258.6152 -86.8099 -17.7596 42.6334 0 -747.3891078 8.31E-9 6.196E-5 -0.4385821,4.7230169,-4.2844347,-6.529198,-10.8462606,-7.2919471 C01 [X(C15H21N3)] -0.0876154 0.4908506 1.4188118 @ 0.000031412 -0.000001901 0.000009112 0.000138948 0.000003953 -0.000020587 -0.000035584 -0.000116936 -0.000366907 -0.000047454 0.000071353 0.000052035 -0.000019177 -0.000028319 0.000010195 0.000070991 0.000043001 -0.000025460 0.000039510 -0.000092877 -0.000081788 0.000105435 -0.000039398 0.000002117 -0.000034442 -0.000026556 0.000020698 0.000040548 -0.000055452 0.000023700 0.000028716 0.000043061 -0.000052629 0.000010758 0.000057186 0.000397407 -0.000043980 0.000064857 -0.000067377 -0.000006940 -0.000042944 0.000025176 -0.000023672 -0.000029664 0.000032500 0.000005182 0.000000362 0.000007712 -0.000005661 0.000034576 -0.000030261 -0.000045366 0.000021510 -0.000031194 -0.000020446 -0.000000072 -0.000010662 0.000019698 -0.000019403 0.000000967 -0.000032333 0.000028851 -0.000012419 0.000012333 -0.000002084 -0.000011107 -0.000017909 -0.000037654 0.000027811 -0.000028120 0.000007577 0.000035086 -0.000017649 0.000025856 0.000012811 -0.000056370 0.000063828 -0.000002752 -0.000004197 0.000026153 -0.000003102 -0.000032825 -0.000027760 -0.000001598 0.000015555 0.000020188 -0.000001818 -0.000005089 -0.000014600 0.000004843 -0.000037391 0.000021274 -0.000011121 0.000006495 -0.000001947 0.000007507 -0.000035443 -0.000039965 0.000063277 -0.000011094 0.000034739 -0.000005459 0.000005090 0.000006637 -0.000001480 0.000023757 0.000004335 -0.000006025 0.000006370 -0.000028660 -0.000006828 0.000022311 0.000026565 -0.000009993 -0.000021967 0.000000332 0.000027613 222.1805999999999 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000258985 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29659.inp" -scrdir="/scratch/" chk=000258985-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 000258985 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 14 14 14 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 14.0030740 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 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 2 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 (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| 0.000456 0.000090 0.125936 0.027738 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.534727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.4327664798 222 516 222 66 66 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 39 39 39 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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916070 0.000000 3.489354 5.432622 0.000000 1.491580 2.494231 3.777047 0.000000 1.490815 2.486425 3.774535 2.420149 0.000000 1.501753 4.373316 2.700777 2.521238 2.519923 0.000000 2.483277 1.478990 5.173993 1.537635 2.871775 3.853105 0.000000 2.497572 1.472271 5.173525 2.887348 1.539774 3.863610 2.447972 0.000000 4.331671 1.421088 6.708903 3.795848 3.790848 5.794386 2.509281 2.501133 0.000000 2.510242 5.241416 3.535827 2.985629 3.874678 1.555226 4.317761 4.992841 6.620588 0.000000 2.510536 5.238020 3.536574 3.875863 2.986394 1.555064 4.977324 4.326237 6.617933 2.521111 0.000000 2.474914 4.850364 1.194669 3.029275 3.027317 1.507713 4.475568 4.479555 6.220083 2.485568 2.486458 0.000000 5.197477 2.485941 7.648529 4.973020 4.378814 6.653516 3.744404 2.897988 1.426889 7.608757 7.218424 7.141991 0.000000 5.230753 2.475292 7.318166 4.329792 4.921409 6.637234 3.007681 3.815067 1.428064 7.278905 7.661020 6.939826 2.443968 0.000000 6.589146 3.787320 8.933160 6.252092 5.778761 8.050655 4.937255 4.311795 2.485562 8.970901 8.633999 8.491457 1.416362 2.841042 0.000000 6.599410 3.760099 8.643015 5.736077 6.186485 8.022987 4.382683 4.958761 2.460303 8.676998 8.993962 8.310806 2.804881 1.407197 2.445395 0.000000 7.192093 4.282378 9.378808 6.570709 6.558391 8.655391 5.191983 5.171434 2.861826 9.444454 9.435739 9.010708 2.443146 2.457699 1.415918 1.414201 0.000000 7.648395 5.029580 10.008196 7.516815 6.689856 9.075195 6.258658 5.221451 3.871397 10.083344 9.456912 9.554432 2.545462 4.361597 1.520739 3.845712 2.552335 0.000000 2.130835 3.423571 4.111656 1.101736 3.384646 2.718739 2.148490 3.878453 4.620487 2.555292 4.147686 3.324922 5.846798 4.970253 7.075917 6.352336 7.289023 8.378594 0.000000 2.163281 2.792215 3.198508 1.116193 2.701718 2.874677 2.179606 3.299726 3.986620 3.482499 4.295148 2.790088 5.215228 4.366029 6.430376 5.748404 6.653736 7.730574 1.800298 0.000000 2.160733 2.786889 3.191944 2.700179 1.116286 2.870250 3.291207 2.175440 3.984198 4.290005 3.481621 2.784126 4.635145 4.973859 5.958430 6.214822 6.644095 6.904196 3.716396 2.499489 0.000000 2.131139 3.414361 4.105970 3.385465 1.101786 2.717110 3.861675 2.148096 4.613932 4.147724 2.556018 3.320848 4.947139 5.854912 6.333832 7.053290 7.270064 7.047266 4.233097 3.718231 1.798507 0.000000 3.425913 2.125912 5.655842 2.156983 3.853641 4.661433 1.100759 3.398468 2.674265 4.944170 5.922261 5.102593 4.056427 2.600163 5.034891 3.933165 4.981435 6.474233 2.469544 2.465478 4.076747 4.892943 0.000000 2.754235 2.137669 5.882262 2.168523 3.317041 4.094907 1.114874 2.773330 2.968256 4.350196 5.047984 5.023084 3.983245 3.529595 5.145543 4.779044 5.472311 6.373037 2.435490 3.092147 4.009259 4.118863 1.789012 0.000000 2.802271 2.148661 5.903053 3.374019 2.177219 4.135816 2.808966 1.115889 2.962511 5.105814 4.375320 5.051895 3.115474 4.295852 4.481135 5.351522 5.441175 5.244270 4.183464 4.051729 3.092112 2.427816 3.817304 2.674435 0.000000 3.429213 2.110761 5.613758 3.848167 2.148150 4.656998 3.392431 1.103880 2.664800 5.926218 4.950401 5.075137 2.620558 4.029822 3.940437 4.977436 4.955674 4.650315 4.892805 4.050450 2.426329 2.472633 4.213617 3.793858 1.797082 0.000000 2.874576 5.236141 3.541591 2.775700 4.279128 2.227216 4.139821 5.287994 6.552599 1.101595 3.502602 2.712408 7.688136 7.004695 8.991866 8.398978 9.304023 10.215928 2.075581 3.112716 4.541155 4.781521 4.536760 4.291444 5.523230 6.247271 0.000000 3.457318 6.279434 3.693418 4.037253 4.687960 2.189124 5.409624 5.927696 7.675118 1.102806 2.670948 2.786305 8.629964 8.353316 10.007492 9.755015 10.513138 11.083784 3.608260 4.405980 5.024566 4.791152 6.024891 5.443829 6.031173 6.798473 1.777354 0.000000 2.678400 5.233259 4.552326 3.199768 4.080668 2.174943 4.240907 4.961418 6.553689 1.103907 2.809702 3.435047 7.472908 7.247843 8.817759 8.610224 9.322830 9.888702 2.689644 3.975678 4.733838 4.297020 4.919105 3.989221 4.840409 5.965300 1.797396 1.797185 0.000000 2.877088 5.232989 3.541059 4.282814 2.779507 2.227300 5.275086 4.145443 6.550829 3.502505 1.101641 2.712547 7.006161 7.683418 8.401879 8.962891 9.291627 9.117909 4.783790 4.548761 3.115332 2.077945 6.252561 5.463755 4.300144 4.538332 4.384703 3.666545 3.853231 0.000000 3.457354 6.276981 3.697170 4.688855 4.038550 2.189205 5.913260 5.418221 7.673165 2.669284 1.102801 2.789380 8.312117 8.665785 9.727908 10.018921 10.506061 10.557423 4.790593 5.030429 4.406088 3.609400 6.796297 5.977139 5.470043 6.028904 3.666556 2.345534 3.070438 1.777447 0.000000 2.676885 5.226749 4.552644 4.079726 3.198307 2.174850 4.940188 4.249746 6.547764 2.811841 1.103974 3.435565 7.050894 7.647606 8.453558 8.942449 9.310275 9.211886 4.294598 4.736268 3.973235 2.689922 5.944873 4.773442 4.015753 4.939430 3.854205 3.076456 2.650323 1.797203 1.797079 0.000000 5.008717 2.735096 7.551463 5.105551 4.031340 6.406952 4.050521 2.548988 2.191785 7.463960 6.744252 6.979234 1.094793 3.444264 2.158123 3.898983 3.423101 2.715055 6.024760 5.433786 4.405808 4.375068 4.609841 4.179993 2.579123 2.075445 7.698924 8.430434 7.294982 6.444521 7.845679 6.513544 0.000000 5.079112 2.722679 6.922510 3.931735 5.023191 6.381864 2.767746 4.185284 2.196570 6.866380 7.572238 6.595701 3.446250 1.094296 3.934598 2.161605 3.438559 5.454966 4.419867 3.864303 5.004792 6.052421 2.015766 3.416031 4.736558 4.579208 6.443708 7.929864 6.902404 7.699489 8.507299 7.636322 4.367102 0.000000 7.364170 4.636162 9.230606 6.349090 7.068316 8.741839 5.046837 5.929768 3.447372 9.288603 9.815304 8.961566 3.901255 2.163549 3.438945 1.096391 2.177532 4.727314 6.853526 6.287651 7.038340 7.990747 4.395384 5.459668 6.347629 6.002012 8.899224 10.364368 9.245807 9.836010 10.807037 9.798036 4.995356 2.470995 0.000000 8.287788 5.378233 10.427697 7.649240 7.637580 9.751110 6.260317 6.240503 3.957739 10.530604 10.521964 10.089620 3.439282 3.448676 2.181863 2.183797 1.095928 2.764258 8.343323 7.710757 7.701803 8.325055 5.990735 6.508956 6.476394 5.967220 10.372153 11.602470 10.396055 10.359906 11.595389 10.383544 4.328001 4.337277 2.512922 0.000000 8.011196 5.446758 10.062935 7.927822 6.910322 9.377488 6.789029 5.546932 4.356882 10.498708 9.721054 9.715409 3.068767 4.859150 2.178482 4.348562 3.091697 1.107620 8.863809 8.015697 6.978449 7.222645 7.019746 7.040290 5.719438 4.798605 10.642124 11.464416 10.400628 9.271717 10.807781 9.569795 3.147823 5.924423 5.189166 3.213518 0.000000 8.570723 5.887416 11.004373 8.352420 7.694527 10.025251 7.008444 6.197710 4.635949 10.958343 10.444256 10.539226 3.423263 4.884253 2.181320 4.102494 2.710077 1.104228 9.151744 8.590079 7.933013 8.081080 7.118382 7.054504 6.158323 5.702756 11.050431 11.982175 10.713936 10.151060 11.546871 10.156565 3.711978 5.957252 4.811642 2.509334 1.781288 0.000000 7.440497 5.076316 9.985865 7.499693 6.466665 8.836692 6.292329 5.000779 4.122132 9.854238 9.059196 9.438791 2.713434 4.878783 2.184910 4.595819 3.423373 1.104713 8.355693 7.832293 6.817672 6.678232 6.670135 6.271347 4.828715 4.433097 10.097059 10.822656 9.586921 8.709673 10.155322 8.720504 2.469055 5.959759 5.550819 3.752618 1.781432 1.787191 0.000000 C15H21N3 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 0 222.1805999999999 AuxInfo=1/0/N:18,10,11,16,17,14,7,8,4,5,13,12,15,9,6,3,2,1/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,11.3,12.2,13.3,14.3,16.1/rA:39NNN1CCCCCC3CCC2C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s2;s6;s6;s3s6;s9;s9;s13;s14;s15s16;s15;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0923474 0.1734421 0.1641040 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= 11325 NPrTT= 57057 LenC2= 9979 LenP2D= 32084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -747.074635768642 -747.147167240705 -0.072531472063 -747.272993640952 -0.125826400247 -746.720230673463 0.552762967488 -747.334579273560 -0.614348600096 -747.387956869063 -0.053377595503 -747.388973432894 -0.001016563830 -747.389112341318 -0.000138908424 -747.389150691913 -0.000038350596 -747.389127951728 0.000022740185 -747.389127981460 -0.000000029733 -747.389128198958 -0.000000217497 -747.389128371986 -0.000000173028 -747.389128444627 -0.000000072642 -747.389128446866 -0.000000002238 -747.389128446933 -0.000000000067 -747.389128446979 -0.000000000046 -747.389128446980 -0.000000000001 -747.389128447 18 7.434373064523e+02 -4.282230760019e+03 1.517971558640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923977. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.74D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.12D+02 3.16D+00. 117 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.42D-01 9.08D-02. 117 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D-04 8.72D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.87D-08 1.97D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D-12 9.65D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.77D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.226 1.485 169.266 2.639 -3.908 128.473 382.651 3.124 314.256 0.730 -18.791 239.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2972.600S 2018-02-21T16:14:10.000+01:00 -14.01495 -14.01370 -14.01274 -9.99099 -9.94278 -9.93836 -9.93389 -9.93337 -9.93084 -9.93059 -9.90822 -9.90818 -9.90686 -9.89624 -9.89141 -9.88956 -9.88636 -9.88543 -0.88146 -0.85314 -0.82952 -0.76400 -0.73913 -0.70847 -0.69037 -0.67043 -0.64506 -0.62468 -0.61231 -0.58809 -0.57677 -0.54361 -0.52119 -0.51066 -0.48327 -0.45702 -0.43889 -0.43180 -0.42784 -0.42480 -0.41533 -0.39637 -0.38486 -0.38178 -0.37677 -0.36609 -0.36535 -0.36196 -0.35541 -0.34852 -0.34746 -0.33639 -0.33080 -0.32251 -0.32076 -0.30974 -0.30839 -0.30222 -0.29964 -0.29051 -0.28771 -0.28400 -0.23985 -0.20871 -0.19306 -0.16181 -0.02651 -0.01977 -0.01640 -0.01151 0.05004 0.07015 0.07825 0.08639 0.08983 0.09557 0.10337 0.10783 0.10932 0.11265 0.11738 0.12247 0.12373 0.13243 0.13648 0.14430 0.14637 0.15236 0.15878 0.16305 0.16362 0.16748 0.17145 0.17638 0.18161 0.18269 0.18940 0.19131 0.19893 0.20720 0.21702 0.21868 0.23122 0.23676 0.24046 0.25561 0.25886 0.26471 0.26774 0.27106 0.27598 0.29128 0.30259 0.30657 0.31038 0.32223 0.32692 0.32929 0.33154 0.33427 0.34770 0.35253 0.36458 0.37215 0.37668 0.37871 0.38660 0.39006 0.39508 0.39976 0.40177 0.41219 0.42249 0.42492 0.43200 0.43673 0.45033 0.46323 0.46432 0.47250 0.47453 0.49986 0.50573 0.52000 0.52336 0.54568 0.54862 0.55360 0.59544 0.61561 0.62854 0.63972 0.64484 0.66663 0.67359 0.67785 0.69080 0.72782 0.75109 0.77223 0.79562 0.80831 0.82266 0.85478 0.87599 0.87882 0.89850 0.92198 0.92591 0.94173 0.94966 0.96386 0.98863 0.99602 1.01946 1.02141 1.04024 1.04649 1.05892 1.07187 1.07341 1.07588 1.09220 1.09456 1.10982 1.11615 1.14899 1.15201 1.16064 1.18067 1.18648 1.21050 1.25659 1.25874 1.27638 1.29954 1.30612 1.32695 1.34472 1.36609 1.47737 1.52978 1.55232 1.57963 22.31625 22.45302 22.54133 22.56144 22.56525 22.58469 22.59369 22.62369 22.63146 22.63504 22.63792 22.67071 22.68482 22.72163 22.79919 31.49419 31.53039 31.57223 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 N N N 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 -0.115739 -0.175751 -0.013813 -0.364877 -0.380842 0.314801 -0.392046 -0.406854 0.481081 -0.725679 -0.726850 -0.224550 -0.544720 -0.400966 0.469990 -0.219022 -0.436587 -0.818544 0.210301 0.218259 0.218145 0.212390 0.210140 0.212578 0.205207 0.220381 0.231520 0.228687 0.237001 0.232177 0.228628 0.237068 0.232758 0.219083 0.217698 0.230625 0.234018 0.223176 0.221129 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 N N N C C C C C C C C C C C C C C C -0.115739 -0.175751 -0.013813 0.063683 0.049693 0.314801 0.030673 0.018734 0.481081 -0.028471 -0.028978 -0.224550 -0.311962 -0.181883 0.469990 -0.001324 -0.205962 -0.140221 0.00000 -1.24015621e-01 5.41208508e-01 -1.39776945e+00 2.53225922e+02 1.48546520e+00 1.69266397e+02 2.63902864e+00 -3.90755094e+00 1.28472791e+02 -6.1663 -0.0006 -0.0006 -0.0003 4.2199 10.4310 26.4174 29.9213 36.7721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3881 29.8846 36.7658 60.8289 87.3467 93.9745 140.9374 163.3638 176.3800 197.6428 205.0790 212.4083 240.5963 256.3757 266.6868 295.5884 327.1442 360.9762 398.3213 400.4702 421.0496 441.0525 455.0718 460.0469 471.0490 522.4311 564.3103 567.7650 598.0609 626.4457 678.7151 693.6464 699.8572 733.4877 778.7099 828.4261 845.3606 851.1597 872.9858 906.2083 940.3361 950.3372 961.1598 966.1196 973.1844 983.3201 1008.0074 1008.7821 1045.2446 1052.8286 1058.6554 1083.4224 1099.7303 1105.3517 1134.2884 1165.2675 1167.0742 1183.6339 1197.1352 1200.1610 1208.2659 1226.0163 1255.4398 1281.8230 1306.4336 1317.1623 1347.3374 1350.1399 1358.9389 1374.7229 1376.1594 1382.2465 1389.1047 1393.9779 1394.8403 1435.9268 1450.3291 1457.9801 1462.3426 1464.4459 1469.6721 1473.2808 1475.5412 1478.0397 1478.9652 1495.3788 1502.3921 1591.4849 1617.0922 2156.2208 2893.4757 2900.4462 2907.6017 2916.7195 2973.0006 3000.5969 3003.6822 3053.1640 3054.0271 3075.0883 3078.1522 3081.8606 3089.6417 3102.2692 3109.1301 3109.5347 3113.8123 3120.9264 3140.6371 3144.2028 3160.5231 4.6494 3.1079 1.1251 2.8804 6.2123 3.8572 3.8902 2.9899 1.8752 2.8494 2.9651 1.8955 1.6206 2.1050 1.8629 2.6609 2.8015 2.2923 2.8153 2.7622 3.1582 2.8240 3.3018 3.4626 2.9400 4.8245 4.7741 3.6431 4.5160 4.0772 3.1235 1.9351 3.8453 2.8679 1.5513 3.8980 1.5869 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