Gaussian 09 GINC-KIMIK2079 CBGUSER 000200621 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4699.inp" -scrdir="/scratch/" chk=000200621.chk nprocshared=4 mem=3GB #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 000200621 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 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 4 5 9 11 12 33 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 29 30 31 32 13 34 35 14 15 16 36 17 37 18 38 18 39 40 1.215 1.5035 1.5027 1.5068 1.4099 1.4836 1.0147 1.5369 1.1112 1.1132 1.5385 1.1141 1.1102 1.5327 1.1047 1.1094 1.5323 1.1097 1.1051 1.1057 1.1059 1.5323 1.546 1.1221 1.0949 1.0957 1.1038 1.5113 1.1209 1.1123 1.4035 1.4006 1.396 1.0949 1.3989 1.0878 1.3998 1.0891 1.3978 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 11 11 12 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 2 10 10 11 9 9 9 30 30 31 1 1 3 3 3 3 13 13 34 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 12 33 33 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 29 11 29 29 30 31 32 31 32 32 3 9 9 13 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 110.5384 110.0279 111.7479 119.5548 120.7744 115.1598 110.0389 112.5601 107.9406 109.9443 109.0884 107.1552 110.0359 108.2963 112.8713 107.9756 109.9033 107.599 110.9709 109.6631 109.2571 110.7227 109.6086 106.5077 111.5063 109.0439 109.4581 109.5373 110.7011 106.4522 109.443 110.26 110.3538 110.2197 110.3742 106.1518 110.2592 108.8741 112.003 106.6533 108.9318 109.9778 112.2004 111.3302 110.2277 108.2463 107.436 107.1911 120.3876 125.2526 114.1628 111.288 108.7791 108.4065 109.9261 111.8274 106.4501 119.4113 120.6769 119.9114 119.9712 119.5682 120.4606 119.8904 120.365 119.744 120.1234 119.8514 120.0249 120.1855 119.8253 119.9891 119.9179 120.0043 120.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 12 12 33 33 11 11 11 33 33 33 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 11 11 11 29 29 29 2 2 10 10 29 29 3 3 34 34 35 35 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 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 18 18 6 19 20 6 19 20 7 21 22 7 21 22 10 11 29 10 11 29 1 9 1 9 13 34 35 13 34 35 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3 14 15 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 59.9044 -63.1 178.8504 -176.1981 60.7976 -57.2521 -59.1646 -176.9761 64.0049 177.9335 60.122 -58.8971 65.7068 -177.6123 -55.7702 -171.1012 -54.4203 67.4219 10.9284 -173.9102 165.9562 -18.8824 88.6218 -32.6312 -147.9961 -67.753 170.994 55.6291 -58.3452 179.0141 62.6256 66.181 -56.4597 -172.8482 -176.586 60.7733 -55.6152 57.2237 -63.859 -179.9446 175.2336 54.1508 -61.9348 -67.6673 171.25 55.1644 55.5697 176.9687 -66.0814 177.5947 -61.0064 55.9435 -65.1936 56.2053 173.1553 -55.1524 -176.5757 66.4865 65.6421 -55.7811 -172.7189 -177.2701 61.3066 -55.6312 -62.9262 175.5804 56.7619 179.0183 57.5249 -61.2936 60.3586 -61.1348 -179.9533 -79.8587 105.2532 39.1032 -135.7849 157.0772 -17.8109 -73.8381 105.9458 46.7421 -133.4739 164.755 -15.4611 179.806 -0.2533 0.0204 179.9611 -179.9163 0.3797 -0.1334 -179.8374 0.0611 179.8704 -179.8791 -0.0697 0.1655 -179.7487 179.8714 -0.0428 -0.0294 179.8054 -179.8384 -0.0036 -0.0842 -179.9188 179.8299 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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= 11628 NPrTT= 58414 LenC2= 10623 LenP2D= 34162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00086 0.00193 0.00302 0.00457 0.00528 0.00568 0.00676 0.00787 0.01407 0.01499 0.01878 0.02020 0.02064 0.02087 0.02103 0.02107 0.02112 0.02115 0.02143 0.02201 0.02754 0.03684 0.03793 0.04063 0.04227 0.04474 0.04786 0.04897 0.04994 0.05010 0.05374 0.05546 0.05767 0.05801 0.06028 0.06126 0.06544 0.06653 0.07769 0.07976 0.08037 0.08413 0.08879 0.09082 0.09217 0.10039 0.11936 0.12592 0.13061 0.13991 0.15170 0.15428 0.15923 0.15993 0.15995 0.15999 0.16007 0.16068 0.16270 0.16450 0.16949 0.17948 0.21247 0.21982 0.22016 0.22069 0.22229 0.23033 0.23468 0.24753 0.25064 0.26028 0.27272 0.27584 0.28156 0.28403 0.28774 0.29075 0.30522 0.31192 0.31384 0.31633 0.31794 0.32185 0.32357 0.32469 0.32579 0.32651 0.32665 0.33043 0.33082 0.33102 0.33198 0.33275 0.33638 0.34147 0.34182 0.34279 0.34906 0.34975 0.35025 0.35063 0.35540 0.41576 0.41689 0.43131 0.44999 0.45173 0.45615 0.45866 0.46397 0.57625 0.82274 RFO step: Lambda=-9.54633271D-08. 1 2 3 0.00327817 0.00000326 0.00000000 0.00000257 0.00000196 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.39381 2.80857 2.81029 2.81141 2.62362 2.79083 1.93145 2.91598 2.12574 2.08353 2.91272 2.08695 2.12695 2.91780 2.09243 2.09212 2.91805 2.09166 2.09215 2.09067 2.09782 2.92078 2.93177 2.13167 2.08420 2.08756 2.08393 2.88452 2.08880 2.08978 2.68386 2.67593 2.66697 2.07269 2.67395 2.07435 2.67630 2.07097 2.67039 2.07100 2.07084 1.93988 1.98275 1.94502 2.13252 2.07160 2.07159 1.94036 1.93825 1.90301 1.90365 1.90117 1.87594 1.94880 1.89836 1.93244 1.90864 1.90361 1.87021 1.94098 1.90323 1.89348 1.93488 1.91034 1.87945 1.93478 1.89505 1.90498 1.91259 1.93539 1.87978 1.91111 1.93096 1.91041 1.93203 1.91046 1.86832 1.97503 1.91665 1.92458 1.86899 1.89008 1.88564 1.95728 1.91768 1.90796 1.87718 1.91367 1.88872 2.13490 2.14567 2.00151 1.97709 1.83948 1.90122 1.92530 1.92551 1.89174 2.09311 2.11234 2.07774 2.10140 2.07900 2.10267 2.10547 2.08736 2.09035 2.09843 2.09128 2.09345 2.09438 2.09366 2.09514 2.08894 2.09723 2.09701 1.01100 -1.11201 3.10730 -3.06195 1.09823 -0.96564 -1.01446 -3.12230 1.11027 3.03789 0.93005 -1.12057 0.93798 3.02526 -1.18194 -3.13766 -1.05039 1.02560 0.02399 3.11650 3.03270 -0.15797 1.77863 -0.32783 -2.35463 -1.23008 2.94665 0.91985 -0.98839 -3.12733 1.11347 1.15467 -0.98427 -3.02665 -3.08578 1.05846 -0.98392 0.98603 -1.11582 3.12273 3.08786 0.98601 -1.05862 -1.15526 3.02607 0.98144 0.94741 3.08151 -1.14692 3.06798 -1.08110 0.97365 -1.14447 0.98963 3.04438 -0.94248 -3.07594 1.15183 1.14892 -0.98454 -3.03996 -3.06139 1.08834 -0.96708 -1.18966 3.00677 0.93652 2.97911 0.89236 -1.17789 0.94956 -1.13719 3.07575 -1.14118 2.04983 1.00974 -2.08244 3.04222 -0.04995 -1.13686 2.00820 0.92028 -2.21784 3.00984 -0.12828 3.14093 -0.01721 -0.00406 3.12099 -3.14083 0.00520 0.00420 -3.13296 0.00054 3.13393 -3.12428 0.00911 -0.00082 -3.13978 3.13633 -0.00263 0.00289 3.13913 -3.13050 0.00574 -0.00275 -3.13899 3.13621 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00002 0.00000 -0.00003 -0.00036 -0.00035 -0.00031 -0.00048 -0.00048 -0.00044 -0.00044 -0.00044 -0.00040 0.00033 0.00021 0.00019 0.00037 0.00025 0.00023 0.00033 0.00021 0.00019 -0.00010 0.00005 0.00005 -0.00012 0.00003 0.00003 -0.00021 -0.00006 -0.00006 -0.00064 -0.00070 -0.00062 -0.00050 -0.00055 -0.00048 -0.00061 -0.00067 -0.00060 0.00152 0.00160 0.00143 0.00151 0.00130 0.00138 -0.00010 -0.00010 0.00004 0.00004 -0.00005 -0.00005 -0.00005 0.00016 -0.00005 0.00016 -0.00002 0.00010 -0.00002 0.00010 0.00008 0.00005 -0.00013 -0.00017 0.00005 0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 0.00008 0.00001 0.00003 0.00006 0.00004 -0.00003 -0.00005 -0.00006 0.00002 0.00001 0.00003 -0.00007 -0.00007 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00004 0.00003 0.00006 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00007 -0.00004 0.00011 0.00016 -0.00011 0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00001 -0.00005 -0.00009 0.00003 0.00000 0.00010 0.00002 -0.00002 0.00008 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00008 0.00007 -0.00002 0.00006 -0.00003 -0.00019 0.00009 0.00005 -0.00002 -0.00007 0.00016 0.00006 0.00003 0.00001 0.00003 -0.00007 -0.00006 0.00002 -0.00004 0.00002 0.00005 0.00007 0.00001 0.00011 -0.00008 -0.00016 -0.00003 0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00009 -0.00015 -0.00015 -0.00014 -0.00020 -0.00020 0.00014 0.00024 0.00025 0.00021 0.00030 0.00032 0.00071 0.00062 0.00089 0.00072 0.00063 0.00091 -0.00067 -0.00073 0.00080 0.00074 0.00203 0.00182 0.00197 0.00054 0.00033 0.00048 0.00002 0.00000 0.00000 0.00010 0.00008 0.00008 0.00011 0.00009 0.00008 -0.00005 -0.00007 -0.00004 -0.00020 -0.00023 -0.00019 -0.00012 -0.00014 -0.00011 0.00007 0.00000 -0.00004 0.00015 0.00008 0.00004 0.00011 0.00003 -0.00001 -0.00009 0.00002 0.00003 -0.00008 0.00004 0.00005 -0.00012 -0.00001 0.00000 -0.00032 -0.00041 -0.00036 -0.00029 -0.00039 -0.00034 -0.00042 -0.00052 -0.00047 0.00155 0.00161 0.00136 0.00142 0.00134 0.00140 0.00036 0.00052 0.00055 0.00071 0.00037 0.00053 0.00012 0.00024 -0.00004 0.00008 -0.00020 -0.00011 -0.00004 0.00005 0.00010 0.00003 -0.00003 -0.00009 0.00007 0.00001 -0.00002 -0.00007 -0.00007 -0.00003 0.00000 0.00004 -0.00001 -0.00006 0.00004 0.00000 2.39376 2.80865 2.81030 2.81144 2.62368 2.79087 1.93142 2.91594 2.12568 2.08355 2.91273 2.08698 2.12688 2.91773 2.09245 2.09211 2.91807 2.09167 2.09214 2.09069 2.09781 2.92077 2.93173 2.13167 2.08423 2.08752 2.08397 2.88458 2.08882 2.08979 2.68386 2.67594 2.66699 2.07267 2.67397 2.07433 2.67630 2.07097 2.67040 2.07101 2.07084 1.93996 1.98268 1.94498 2.13263 2.07176 2.07148 1.94039 1.93829 1.90295 1.90367 1.90114 1.87595 1.94875 1.89827 1.93246 1.90864 1.90370 1.87024 1.94095 1.90331 1.89346 1.93486 1.91034 1.87942 1.93482 1.89504 1.90499 1.91260 1.93537 1.87975 1.91111 1.93087 1.91049 1.93201 1.91052 1.86830 1.97484 1.91674 1.92464 1.86897 1.89001 1.88580 1.95734 1.91770 1.90797 1.87721 1.91359 1.88866 2.13493 2.14562 2.00153 1.97714 1.83955 1.90123 1.92541 1.92543 1.89158 2.09307 2.11236 2.07774 2.10142 2.07902 2.10262 2.10544 2.08738 2.09036 2.09842 2.09129 2.09345 2.09441 2.09366 2.09512 2.08894 2.09723 2.09700 1.01091 -1.11216 3.10715 -3.06208 1.09803 -0.96584 -1.01432 -3.12207 1.11052 3.03809 0.93035 -1.12025 0.93869 3.02587 -1.18104 -3.13694 -1.04976 1.02651 0.02332 3.11577 3.03349 -0.15724 1.78066 -0.32601 -2.35266 -1.22954 2.94698 0.92033 -0.98837 -3.12733 1.11347 1.15478 -0.98418 -3.02657 -3.08568 1.05855 -0.98384 0.98598 -1.11590 3.12269 3.08766 0.98578 -1.05881 -1.15538 3.02592 0.98133 0.94749 3.08151 -1.14696 3.06814 -1.08103 0.97369 -1.14436 0.98966 3.04438 -0.94257 -3.07591 1.15186 1.14884 -0.98450 -3.03991 -3.06151 1.08833 -0.96708 -1.18998 3.00636 0.93616 2.97882 0.89197 -1.17823 0.94914 -1.13771 3.07528 -1.13963 2.05144 1.01110 -2.08101 3.04357 -0.04855 -1.13650 2.00872 0.92083 -2.21713 3.01021 -0.12775 3.14105 -0.01697 -0.00410 3.12107 -3.14103 0.00509 0.00416 -3.13291 0.00064 3.13397 -3.12431 0.00902 -0.00075 -3.13977 3.13631 -0.00270 0.00282 3.13910 -3.13050 0.00578 -0.00276 -3.13904 3.13626 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.010956 0.003278 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.758626e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 4 5 9 11 12 33 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 29 30 31 32 13 34 35 14 15 16 36 17 37 18 38 18 39 40 1.2668 1.4862 1.4871 1.4877 1.3884 1.4768 1.0221 1.5431 1.1249 1.1026 1.5413 1.1044 1.1255 1.544 1.1073 1.1071 1.5442 1.1069 1.1071 1.1063 1.1101 1.5456 1.5514 1.128 1.1029 1.1047 1.1028 1.5264 1.1053 1.1059 1.4202 1.416 1.4113 1.0968 1.415 1.0977 1.4162 1.0959 1.4131 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 11 11 12 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 2 10 10 11 9 9 9 30 30 31 1 1 3 3 3 3 13 13 34 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 12 33 33 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 29 11 29 29 30 31 32 31 32 32 3 9 9 13 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 111.1469 113.6034 111.4415 122.1842 118.6939 118.6936 111.1746 111.0534 109.0345 109.0712 108.9292 107.4833 111.658 108.7682 110.7206 109.3571 109.0685 107.1554 111.2097 109.0471 108.4882 110.8604 109.4542 107.6847 110.855 108.5783 109.1472 109.5836 110.8895 107.7037 109.4984 110.6358 109.4586 110.6972 109.4612 107.0471 113.161 109.8162 110.2706 107.0855 108.2937 108.0394 112.1439 109.8747 109.3179 107.5546 109.6449 108.2157 122.321 122.9377 114.6782 113.2789 105.3946 108.932 110.3116 110.3236 108.3889 119.9262 121.0279 119.0456 120.4016 119.1177 120.4739 120.6343 119.5968 119.7684 120.2313 119.8214 119.9456 119.9992 119.9578 120.0429 119.6875 120.1622 120.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 12 12 33 33 11 11 11 33 33 33 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 11 11 11 29 29 29 2 2 10 10 29 29 3 3 34 34 35 35 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 2 2 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 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 18 6 19 20 6 19 20 7 21 22 7 21 22 10 11 29 10 11 29 1 9 1 9 13 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 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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 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 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|40 H 1S|2S 1.13241 0.85925 0.96855 0.84037 1.29520 1.03334 1.09250 0.41009 0.35452 0.22455 1.15956 0.83067 0.83942 0.81296 0.89100 0.87637 1.19620 0.04571 0.07079 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063034 0.000000 2.326549 3.481920 0.000000 4.424027 1.486233 4.781103 0.000000 3.577405 1.487143 3.486479 2.452594 0.000000 5.356143 2.499347 5.944499 1.543071 2.920891 0.000000 4.664110 2.505851 4.934667 2.931848 1.541346 2.521927 0.000000 5.707572 2.959719 5.990488 2.547360 2.540639 1.544034 1.544167 0.000000 2.479663 1.487733 2.476508 2.488556 2.458148 3.847799 3.830804 4.374168 0.000000 2.983408 2.532012 3.504644 2.970697 3.851650 4.376243 5.035470 5.315258 1.545609 0.000000 1.266752 2.487004 1.388359 3.839189 2.928651 4.974555 4.293622 5.256382 1.551427 2.490950 0.000000 2.858047 4.778571 1.476846 6.161130 4.616001 7.220144 5.918433 7.150008 3.878206 4.766331 2.508559 0.000000 3.731868 5.293278 2.508558 6.706160 4.703842 7.535972 5.772406 7.156807 4.749698 5.898571 3.460752 1.526423 0.000000 3.641491 5.012480 3.145777 6.445350 4.251094 7.013659 5.008626 6.502412 4.854489 6.092253 3.624590 2.551485 1.420235 0.000000 5.113563 6.474853 3.573926 7.818443 5.752547 8.652114 6.785808 8.144936 5.899149 7.070900 4.726100 2.561919 1.416041 2.444392 0.000000 4.969639 6.000616 4.456088 7.355324 4.992607 7.716507 5.438388 6.958640 6.052695 7.374937 4.951943 3.852121 2.457132 1.411301 2.822010 0.000000 6.135072 7.270537 4.772319 8.587616 6.323654 9.234289 7.111821 8.516385 6.922778 8.206099 5.811223 3.863582 2.459545 2.826699 1.414992 2.446418 0.000000 6.078145 7.065460 5.132548 8.381564 5.992878 8.810441 6.507150 7.973041 6.990621 8.341002 5.906847 4.369471 2.843087 2.451571 2.449196 1.416239 1.413107 0.000000 5.070035 2.162280 4.927419 1.124892 2.761471 2.186496 3.368211 2.839398 2.799655 3.366416 4.247262 6.368436 6.898942 6.786261 7.868950 7.658432 8.635752 8.541492 0.000000 4.551337 2.119759 5.164403 1.102559 3.402221 2.168070 3.922083 3.493695 2.699841 2.553111 4.094972 6.543352 7.281788 7.098389 8.449105 8.117508 9.325447 9.178307 1.796172 0.000000 3.002080 2.118499 2.855137 3.401614 1.104365 3.916370 2.173426 3.493998 2.640874 4.098470 2.469544 3.747669 3.689414 3.153864 4.797301 3.956575 5.362826 5.008993 3.762132 4.222262 0.000000 4.305742 2.159365 3.600450 2.756172 1.125533 3.355706 2.185431 2.831993 2.767331 4.201115 3.393621 4.792116 4.844759 4.612682 5.685013 5.278363 6.240344 6.059648 2.587057 3.760143 1.794360 0.000000 6.343367 3.446257 6.866001 2.173081 3.920988 1.107264 3.494885 2.197194 4.652449 4.979586 5.916536 8.197674 8.560563 8.087426 9.641699 8.778548 10.231491 9.835755 2.481101 2.496001 4.962118 4.169528 0.000000 5.171765 2.765463 6.182207 2.165688 3.330218 1.107103 2.801393 2.179074 4.121065 4.489559 5.056632 7.357004 7.686884 7.049214 8.899697 7.765745 9.480719 8.969196 3.092860 2.459271 4.139628 4.038722 1.787873 0.000000 4.421561 2.775634 5.176567 3.345217 2.165176 2.805424 1.106861 2.180679 4.108133 5.163493 4.361302 6.027207 5.885904 4.957783 7.013544 5.392139 7.330056 6.608697 4.053334 4.148630 2.467239 3.092733 3.829545 2.630407 0.000000 5.313851 3.451613 5.302291 3.929432 2.172758 3.494733 1.107119 2.197571 4.624337 5.956370 4.905968 6.132381 5.717799 4.872190 6.567475 5.027045 6.685558 5.979979 4.179179 4.966497 2.503328 2.480221 4.356917 3.827283 1.787776 0.000000 6.541327 3.956590 6.978612 3.510815 3.505773 2.193641 2.194539 1.106335 5.411784 6.292915 6.215419 8.063665 7.964052 7.172720 8.942040 7.483401 9.195675 8.519076 3.852370 4.336346 4.340478 3.847333 2.560352 2.505435 2.506560 2.564422 0.000000 6.257922 3.386263 6.148206 2.835082 2.829964 2.181376 2.181525 1.110119 4.617235 5.622690 5.604983 7.360371 7.345201 6.828155 8.197072 7.244598 8.549627 8.107946 2.669911 3.836215 3.835179 2.662711 2.505138 3.093613 3.094542 2.503335 1.782255 0.000000 3.354939 2.156072 2.488281 2.828533 2.717263 4.253256 4.180203 4.621390 1.128030 2.180798 2.182490 3.962900 4.798977 5.112735 5.746439 6.248993 6.781078 7.001564 2.673725 3.163615 2.977425 2.544392 4.938211 4.769376 4.704645 4.824226 5.717231 4.592882 0.000000 4.055842 2.891296 4.378719 2.759194 4.250160 4.187545 5.320171 5.286626 2.211429 1.102912 3.474950 5.721903 6.818673 7.017521 7.928115 8.250280 9.041523 9.186486 2.960484 2.111368 4.730659 4.445791 4.560921 4.434780 5.561585 6.274231 6.254450 5.480496 2.505626 0.000000 3.133273 3.471039 3.373199 4.020835 4.636307 5.461828 5.943996 6.331901 2.184071 1.104688 2.644752 4.482090 5.799907 6.220238 6.894011 7.572922 8.139650 8.438420 4.278004 3.618700 4.708245 4.888192 6.055732 5.586367 6.081392 6.791552 7.335094 6.579353 2.543250 1.780929 0.000000 2.785780 2.737650 4.018738 3.211657 4.129081 4.367630 5.102078 5.410397 2.175477 1.102769 2.774783 5.118615 6.206848 6.222731 7.486831 7.497126 8.579619 8.586310 3.902527 2.660130 4.316012 4.723684 5.009955 4.204590 4.996703 6.090270 6.276194 5.915540 3.095539 1.802859 1.788310 0.000000 3.223814 3.573161 1.022079 4.694113 3.440008 5.905936 4.940270 5.870550 2.584520 3.718584 2.082019 2.162214 2.922129 3.650347 3.691572 4.802852 4.838217 5.305799 4.605462 5.163897 2.999624 3.228424 6.748409 6.321026 5.391184 5.233499 6.904073 5.842707 2.141726 4.394301 3.615979 4.443529 0.000000 2.382335 4.935164 2.066295 6.352744 4.970937 7.371016 6.186019 7.432113 4.059382 4.712933 2.538565 1.105347 2.173273 2.810967 3.321635 4.159316 4.524634 4.861831 6.728317 6.612389 4.086040 5.360851 8.372707 7.347695 6.105331 6.504446 8.299051 7.788283 4.409828 5.761332 4.399671 4.844615 2.987706 0.000000 3.738550 5.588338 2.112765 6.883922 5.489458 8.052991 6.864653 8.025030 4.510149 5.241658 3.292679 1.105865 2.173815 3.461303 2.650211 4.627935 4.061360 4.870646 6.974084 7.208459 4.703003 5.514128 8.977768 8.256968 7.052100 7.064794 8.982521 8.142162 4.405690 6.133925 4.755871 5.709457 2.484644 1.793309 0.000000 2.842524 4.330786 3.033509 5.786175 3.739538 6.297798 4.432679 5.919548 4.297360 5.451141 3.072584 2.739910 2.176255 1.096818 3.435090 2.182851 3.923393 3.448131 6.280298 6.372516 2.651824 4.342913 7.393713 6.208426 4.207077 4.480712 6.566650 6.393244 4.776133 6.402188 5.682510 5.431113 3.707261 2.694005 3.804422 0.000000 5.571629 6.970906 3.788476 8.261334 6.374328 9.230920 7.538106 8.814686 6.200650 7.256409 5.082007 2.767670 2.178420 3.439933 1.097698 3.919693 2.179333 3.442110 8.221234 8.826950 5.497826 6.198781 10.176216 9.536338 7.834181 7.378667 9.678435 8.792653 5.919873 8.075184 6.932995 7.768759 3.781576 3.592206 2.395333 4.341602 0.000000 5.329430 6.167015 5.186864 7.464053 5.107814 7.612266 5.246271 6.769567 6.454371 7.771304 5.446169 4.725516 3.448116 2.175108 3.917891 1.095912 3.439857 2.180889 7.857476 8.251711 4.137272 5.521022 8.674760 7.569694 5.058677 4.763232 7.145970 7.152146 6.761495 8.625727 8.090182 7.781396 5.572004 4.898199 5.593219 2.512562 5.015560 0.000000 7.167696 8.241676 5.661851 9.515875 7.266788 10.178038 8.049503 9.412619 7.852832 9.129430 6.786734 4.740380 3.450030 3.922618 2.179911 3.441045 1.095928 2.179129 9.484561 10.269218 6.353597 7.079163 11.146678 10.478314 8.328336 7.560570 10.087054 9.365120 7.614241 9.931937 9.012114 9.561503 5.622371 5.442456 4.745332 5.019282 2.507262 4.347447 0.000000 7.080167 7.917502 6.196112 9.182715 6.749438 9.485893 7.081394 8.524040 7.958210 9.343436 6.931200 5.465305 3.938927 3.444381 3.443279 2.183158 2.180203 1.095842 9.330898 10.029991 5.816922 6.793801 10.493604 9.643793 7.174731 6.424097 8.968302 8.638082 7.960415 10.164868 9.487277 9.571325 6.327409 5.936302 5.946695 4.354274 4.348064 2.513905 2.512181 0.000000 0.6700509 0.2235637 0.1813682 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= 223 223 223 223 223 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 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= 11628 NPrTT= 58414 LenC2= 10422 LenP2D= 33310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.01D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.102906707529 -768.106645696068 -0.003738988539 -768.348452817653 -0.241807121584 -768.262737471453 0.085715346200 -768.464311476596 -0.201574005143 -768.480838223822 -0.016526747226 -768.481543476853 -0.000705253031 -768.481648746424 -0.000105269571 -768.481665535741 -0.000016789317 -768.481587490492 0.000078045249 -768.481586871091 0.000000619400 -768.481588135516 -0.000001264424 -768.481588196328 -0.000000060812 -768.481588214670 -0.000000018342 -768.481588215196 -0.000000000526 -768.481588215271 -0.000000000075 -768.481588215271 0.000000000000 -768.481588215 17 7.649980281100e+02 -4.480392593001e+03 1.600719184507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46852356e-02 -6.51187346e-01 -1.39844020e+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 40 8 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 1 0.010836146 0.017748807 0.068484845 -0.001305366 0.000400299 -0.015748465 0.003053787 0.003741930 0.011887290 -0.001830381 0.004021715 0.015497156 0.002931541 0.002878095 0.017340329 -0.005969920 0.000434638 0.001576444 0.005058220 -0.003039253 0.001609124 -0.001812553 -0.006310214 0.001821841 -0.000815175 -0.003224620 0.011027373 -0.004174053 0.002691948 0.006883449 -0.004781227 -0.012961061 -0.076411687 0.001838920 0.014510558 0.001047110 -0.000313473 0.012089774 -0.003554542 -0.006485732 0.002985495 0.009226323 0.002022449 0.000692604 -0.003957697 -0.002566845 -0.004787346 0.008713332 0.006404466 -0.005267626 -0.007596077 0.004375018 -0.009513126 0.002271111 0.002390290 -0.000387914 -0.006123788 0.003342840 -0.005624107 -0.002407646 -0.005649225 -0.000614302 -0.003759568 -0.001512684 0.000826524 -0.007331564 -0.001790096 0.000257987 -0.001741981 0.001558074 0.001071870 -0.001445973 -0.000711484 0.001816508 -0.001591840 0.001552203 -0.000389990 -0.001483076 -0.000234984 -0.000921881 0.000542333 0.000363744 0.001376305 -0.002692540 0.002597713 -0.002674471 0.000283222 -0.004073894 0.001519696 -0.003496460 0.001707551 0.004955713 -0.003131744 0.002413729 -0.001735319 -0.000895459 -0.006762101 -0.001917573 -0.005734005 -0.006187999 -0.006268349 -0.007930617 -0.001860650 -0.003742670 0.001801887 0.000447613 0.000949641 0.000227796 0.001182898 0.003699507 -0.005103533 -0.000859881 -0.002006675 0.004030077 0.003290244 -0.002580138 -0.003182416 0.002330277 -0.004702976 0.001049634 0.076411687 0.010813391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.492558147762 -768.492685641319 -0.000127493558 -768.492684824360 0.000000816959 -768.492481050456 0.000203773904 -768.492479690987 0.000001359469 -768.492481595175 -0.000001904188 -768.492481600731 -0.000000005557 -768.492481625581 -0.000000024849 -768.492481627302 -0.000000001722 -768.492481627479 -0.000000000177 -768.492481627496 -0.000000000017 -768.492481627 11 7.644912897550e+02 -4.414667988944e+03 1.568134273451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.727031 -14.027523 -13.985499 -9.993868 -9.937852 -9.937765 -9.917192 -9.912248 -9.911079 -9.909371 -9.908934 -9.908156 -9.907522 -9.903601 -9.886858 -9.886319 -9.885420 -9.884051 -0.941506 -0.843930 -0.838039 -0.777198 -0.724458 -0.699756 -0.676531 -0.675390 -0.672001 -0.630349 -0.586020 -0.558714 -0.548949 -0.545601 -0.528936 -0.521304 -0.486332 -0.467611 -0.456405 -0.438773 -0.424097 -0.415238 -0.404632 -0.400398 -0.393907 -0.383299 -0.375667 -0.372630 -0.367159 -0.363002 -0.358347 -0.343026 -0.342211 -0.326363 -0.320056 -0.319410 -0.313594 -0.310503 -0.303658 -0.298230 -0.296540 -0.277108 -0.268677 -0.265170 -0.229796 -0.228356 -0.212367 -0.196691 -0.161275 -0.043890 -0.039670 -0.020627 0.051574 0.083098 0.088554 0.092560 0.098812 0.104880 0.105658 0.109600 0.113255 0.122823 0.126995 0.132304 0.135681 0.137638 0.140936 0.149531 0.152438 0.152553 0.158358 0.160159 0.171304 0.176735 0.181402 0.183254 0.188321 0.195397 0.199349 0.202128 0.207946 0.215312 0.217740 0.222839 0.225752 0.233610 0.240435 0.249666 0.259197 0.268031 0.271496 0.276049 0.285664 0.293879 0.301823 0.305596 0.313223 0.320409 0.336140 0.336892 0.340304 0.347832 0.353131 0.355150 0.359777 0.364673 0.373414 0.380728 0.382544 0.388497 0.398654 0.402878 0.407666 0.414682 0.416834 0.431419 0.433111 0.436571 0.449186 0.451559 0.460223 0.478523 0.486939 0.489334 0.493014 0.498775 0.511316 0.524063 0.534463 0.541791 0.557250 0.575998 0.609046 0.621075 0.630194 0.649054 0.652854 0.664993 0.676640 0.704110 0.715317 0.750182 0.787212 0.798634 0.817815 0.832345 0.842598 0.845073 0.867047 0.880077 0.904455 0.909080 0.932668 0.944701 0.960651 0.969317 0.985139 0.998576 1.007809 1.017671 1.023874 1.040248 1.067338 1.078838 1.095061 1.112037 1.115952 1.120505 1.129839 1.137518 1.141290 1.171298 1.172657 1.179545 1.206258 1.231772 1.249243 1.269883 1.293523 1.325344 1.343526 1.369772 1.406643 1.465877 1.483134 1.537586 1.618789 1.784387 22.305668 22.451021 22.524996 22.530170 22.554013 22.596887 22.601646 22.612928 22.633478 22.651594 22.659790 22.676472 22.680855 22.686188 22.776195 31.496793 31.563034 41.596008 29.117167 22.045431 22.048863 15.956513 15.957454 15.958411 15.955615 15.958178 15.957693 15.955898 15.955244 15.956258 15.955905 15.954626 15.958584 15.957540 15.957582 15.956003 2.431291 2.054059 1.751096 1.513393 1.393858 1.577985 1.471715 1.569841 1.527052 1.573038 1.465273 1.490139 1.424034 1.550205 1.483467 1.512573 1.193925 1.099798 1.151500 1.146005 1.318281 1.331012 1.291190 1.167235 1.105306 1.236683 1.189519 1.139676 1.191412 1.145303 1.487583 1.300519 1.598509 1.356746 1.228992 1.214966 1.463404 1.272986 1.500955 1.383900 1.140923 1.120382 1.384655 1.401741 1.372238 1.157237 1.831664 2.303714 1.665701 1.454473 1.403666 2.135771 1.268610 1.245520 1.447624 1.338917 1.104356 1.323511 1.217960 1.137476 1.159700 1.074605 1.358427 1.194197 1.273991 1.217612 1.273301 1.222918 1.206243 1.308038 1.270546 1.137740 1.324070 1.148714 1.420264 1.387136 1.339729 1.500753 1.121871 1.277088 1.461895 1.214844 1.450681 1.209631 1.223332 1.261396 1.477268 1.428665 1.413599 1.371866 1.330645 1.468844 1.451096 1.245731 1.469518 1.603144 1.640638 1.587925 1.647847 2.054015 1.611992 1.612576 1.901294 1.569560 1.614131 1.767966 1.789517 1.776196 1.986761 2.210456 1.675400 1.886216 1.993368 2.100080 1.850007 2.238684 2.221234 1.967845 2.260804 1.998422 2.009229 2.521234 2.045031 2.167869 2.190517 2.489749 1.859198 2.416899 2.384274 2.047551 2.030041 2.194991 2.317279 2.399250 2.253683 2.118007 2.172308 2.237785 1.942514 2.502493 2.430962 2.134555 2.401467 2.533479 2.622052 2.547943 2.700636 2.565292 2.967431 2.792561 2.925251 2.898507 3.017246 2.848235 2.943890 3.010242 2.936579 2.900094 2.958512 2.927996 2.939643 2.846895 2.974266 2.762419 2.651503 2.612736 2.648533 2.685267 2.634778 2.637417 2.697500 2.737572 2.785394 2.588642 2.770391 2.819443 2.771850 2.815601 2.792906 2.739212 2.870969 2.806053 2.797933 3.145295 2.941545 3.419540 4.078554 5.194569 57.408844 57.408201 57.411256 57.410650 57.406303 57.411913 57.397361 57.400692 57.400700 57.386202 57.387454 57.388298 57.377814 57.388299 57.381686 80.074079 80.071800 105.842010 7.644912897550D+02 PT6107.500S Sat Nov 4 23:46:29 2017 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 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 H -0.210763 -0.094662 -0.346643 -0.347626 -0.392344 -0.405739 -0.406372 -0.402115 -0.109511 -0.755208 0.180137 -0.584464 0.486785 -0.383186 -0.436209 -0.244433 -0.225208 -0.242186 0.173666 0.208529 0.262837 0.168543 0.192652 0.209306 0.208544 0.196790 0.214611 0.191244 0.194081 0.213066 0.222675 0.262082 0.289693 0.256681 0.225141 0.296150 0.237932 0.233705 0.228754 0.233065 0.00000 -9.93777 -9.91719 -9.91225 -9.91108 -9.90937 -9.90893 -9.90816 -9.90752 -9.90360 -9.88686 -9.88632 -9.88542 -9.88405 -0.94151 -0.84393 -0.83804 -0.77720 -0.72446 -0.69976 -0.67653 -0.67539 -0.67200 -0.63035 -0.58602 -0.55871 -0.54895 -0.54560 -0.52894 -0.52130 -0.48633 -0.46761 -0.45641 -0.43877 -0.42410 -0.41524 -0.40463 -0.40040 -0.39391 -0.38330 -0.37567 -0.37263 -0.36716 -0.36300 -0.35835 -0.34303 -0.34221 -0.32636 -0.32006 -0.31941 -0.31359 -0.31050 -0.30366 -0.29823 -0.29654 -0.27711 -0.26868 -0.26517 -0.22980 -0.22836 -0.21237 -0.19669 -0.16128 -0.04389 -0.03967 -0.02063 0.05157 0.08310 0.08855 0.09256 0.09881 0.10488 0.10566 0.10960 0.11326 0.12282 0.12699 0.13230 0.13568 0.13764 0.14094 0.14953 0.15244 0.15255 0.15836 0.16016 0.17130 0.17674 0.18140 0.18325 0.18832 0.19540 0.19935 0.20213 0.20795 0.21531 0.21774 0.22284 0.22575 0.23361 0.24044 0.24967 0.25920 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-0.01317 -0.17457 -0.01435 -0.34179 0.09293 -0.56164 -0.30869 -0.14327 -0.29523 -0.79646 0.09177 3.44234 -0.88377 -0.15107 0.07665 -0.77262 -0.15562 -1.13605 -0.44124 0.62116 -0.21838 0.30343 0.12573 -0.11715 0.22439 -0.02675 -0.01836 0.03153 0.17239 -0.43395 0.40612 0.06458 0.70715 0.60725 -0.25637 0.16535 -0.27796 0.71222 -0.25621 -0.20215 0.57856 0.19812 -0.03129 -0.91022 -0.07515 -1.54873 -0.09668 1.31629 -0.92790 -0.55414 0.30592 0.25782 -1.38041 -0.42839 -0.33997 -1.41433 2.50345 0.11647 -0.94068 0.35717 -1.19548 0.02804 -1.33246 -0.77266 1.26677 0.09533 -0.01397 -0.09191 0.00666 0.03858 -0.10730 -0.02378 -0.01217 0.01100 -0.05616 -0.00856 -0.02500 0.05821 -0.02493 0.00365 -0.00283 -0.03747 0.01155 -0.00080 -0.00015 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 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 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 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 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|40 H 1S|2S 1.13251 0.85917 0.97243 0.85933 1.30454 1.03647 1.03829 0.44519 0.37909 0.22225 1.15942 0.83083 0.83097 0.78339 0.89849 0.89048 1.21371 0.03263 0.05877 0.37464 1.15921 0.83109 0.82753 0.71005 0.95588 1.15501 0.98754 0.09808 0.47817 0.15013 1.17433 0.81421 0.73079 0.63164 0.80677 0.92203 0.90081 0.06659 0.12411 0.18413 1.17433 0.81414 0.72933 0.64707 0.89172 0.83090 0.90741 0.15451 0.03530 0.18915 1.17429 0.81422 0.72344 0.62802 0.89461 0.85408 0.91107 0.15717 0.05570 0.18699 1.17428 0.81423 0.72371 0.62703 0.87207 0.87987 0.90926 0.10303 0.11136 0.18735 1.17430 0.81428 0.72412 0.61334 0.86136 0.88476 0.90828 0.07446 0.15545 0.18957 1.17438 0.81402 0.72973 0.58390 0.86275 0.83396 0.88961 0.06640 0.01114 0.12953 1.17423 0.81428 0.72426 0.71106 0.90019 0.87310 0.94100 0.19728 0.17532 0.24729 1.17457 0.81392 0.78692 0.29097 0.89109 0.72997 0.84707 0.07237 0.18029 0.02573 1.17426 0.81420 0.72643 0.71519 0.78132 0.90806 0.96788 0.06485 0.13907 0.25847 1.17442 0.81401 0.75858 0.37627 0.85963 0.86698 0.85008 -0.05088 -0.09208 -0.04887 1.17439 0.81403 0.75338 0.56349 0.87688 0.88146 0.85337 0.20591 0.05188 0.19396 1.17440 0.81407 0.75208 0.55082 0.86220 0.89362 0.85423 0.13244 0.17777 0.22132 1.17442 0.81413 0.75558 0.52491 0.85468 0.89370 0.85472 0.06195 0.12991 0.16939 1.17442 0.81416 0.75599 0.51904 0.87069 0.87957 0.85235 0.18243 0.02497 0.14702 1.17442 0.81418 0.75575 0.53234 0.86202 0.89737 0.84190 0.12250 0.14718 0.09285 0.51026 0.32952 0.51942 0.25810 0.51990 0.23058 0.50963 0.32950 0.51397 0.29524 0.51170 0.27929 0.51163 0.27687 0.51380 0.29393 0.51563 0.26948 0.51320 0.29962 0.51254 0.32140 0.51283 0.26755 0.50988 0.26701 0.50536 0.23499 0.49538 0.21182 0.50384 0.23457 0.51436 0.26267 0.51284 0.21836 0.51633 0.25492 0.51597 0.25453 0.51615 0.25793 0.51588 0.25498 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 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 H -0.249276 -0.073322 -0.352679 -0.355402 -0.373862 -0.399600 -0.402190 -0.399929 -0.095407 -0.757999 0.187101 -0.549721 0.491853 -0.368741 -0.432941 -0.233374 -0.220645 -0.240496 0.160228 0.222477 0.249521 0.160870 0.190784 0.209012 0.211499 0.192273 0.214894 0.187179 0.166059 0.219620 0.223104 0.259648 0.292798 0.261587 0.222967 0.268799 0.228754 0.229500 0.225920 0.229138 0.00000 1.23835490e-01 -4.12837341e-01 -1.57070747e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3148 -1.0493 -3.9923 4.1399 -100.3713 -105.8276 -110.5393 -0.3740 -1.0340 -9.4219 5.2081 -0.2482 -4.9599 -0.3740 -1.0340 -9.4219 26.8035 -1.8798 2.5091 22.8584 -10.0838 -22.3556 18.0638 -4.2067 -0.3567 -4.8491 -5796.2972 -1853.7078 -447.4538 -148.2899 -56.5957 -60.9991 34.7490 73.9616 43.0097 -1219.2850 -1058.5473 -392.7331 0.6641 33.2081 1.1166 0 -768.4924816 8.333E-9 5.712E-6 3.8720935,-0.1845298,-3.6875637,-0.2780946,-0.7687215,-7.0049171 C01 [X(C15H22N2O1)] 0.1238355 -0.4128373 -1.5707075 @ -0.000001641 -0.000001013 0.000008840 0.000002194 -0.000007223 0.000008610 0.000003645 -0.000003087 0.000001630 -0.000008367 0.000000395 0.000000003 -0.000001183 -0.000000317 -0.000001817 -0.000004141 0.000001720 0.000007412 0.000000586 -0.000005536 -0.000006895 -0.000000565 0.000005703 -0.000005059 0.000004573 0.000024238 0.000001706 0.000003241 -0.000004524 0.000008714 -0.000001515 -0.000001488 -0.000006222 -0.000003005 -0.000006929 0.000008011 0.000001670 -0.000001441 -0.000009916 0.000011156 0.000007871 -0.000014746 0.000003945 -0.000000133 -0.000008943 0.000001061 -0.000004137 -0.000007100 -0.000005030 -0.000002007 -0.000001661 -0.000005389 -0.000002220 -0.000002107 0.000001557 0.000000281 0.000006827 0.000002898 -0.000000540 0.000007092 -0.000000287 -0.000002246 0.000011480 -0.000002913 0.000000683 0.000000718 -0.000000968 0.000001199 0.000003792 0.000002982 -0.000004331 0.000000079 -0.000002387 0.000000231 -0.000001726 -0.000000448 0.000002726 -0.000005656 0.000000252 0.000000296 -0.000003408 -0.000004396 0.000000025 -0.000003179 0.000000139 0.000001958 0.000006605 0.000002312 0.000004501 0.000013896 -0.000000455 0.000002744 0.000011103 0.000002770 -0.000000956 0.000008898 -0.000003179 0.000005696 0.000001791 0.000004727 0.000001853 0.000004197 -0.000000514 0.000002989 0.000003449 0.000001814 -0.000014089 -0.000005720 -0.000003082 0.000000797 -0.000003102 0.000001841 -0.000004608 -0.000011889 -0.000002778 0.000002739 -0.000010473 -0.000001119 -0.000001821 -0.000015236 224.17329999999987 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000200621 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5616.inp" -scrdir="/scratch/" chk=000200621-Freq.chk nprocshared=4 mem=3GB #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 000200621 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 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 1 15.9949146 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 1.0078250 0 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 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| 0.000453 0.000073 0.087021 0.027308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.234324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.5499324225 224 520 224 67 67 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 0 224.17329999999987 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063035 0.000000 2.326549 3.481921 0.000000 4.424027 1.486233 4.781104 0.000000 3.577405 1.487143 3.486480 2.452595 0.000000 5.356143 2.499347 5.944499 1.543070 2.920891 0.000000 4.664110 2.505851 4.934668 2.931848 1.541346 2.521928 0.000000 5.707572 2.959719 5.990488 2.547359 2.540639 1.544034 1.544167 0.000000 2.479664 1.487733 2.476509 2.488556 2.458147 3.847798 3.830804 4.374168 0.000000 2.983407 2.532012 3.504644 2.970697 3.851650 4.376242 5.035470 5.315258 1.545609 0.000000 1.266752 2.487004 1.388360 3.839189 2.928650 4.974554 4.293622 5.256381 1.551427 2.490950 0.000000 2.858047 4.778570 1.476845 6.161130 4.616001 7.220144 5.918433 7.150008 3.878206 4.766331 2.508559 0.000000 3.731868 5.293278 2.508558 6.706160 4.703842 7.535972 5.772406 7.156808 4.749698 5.898571 3.460752 1.526423 0.000000 3.641491 5.012480 3.145777 6.445350 4.251095 7.013659 5.008626 6.502413 4.854490 6.092253 3.624590 2.551485 1.420235 0.000000 5.113563 6.474853 3.573926 7.818444 5.752547 8.652114 6.785808 8.144936 5.899149 7.070900 4.726101 2.561920 1.416041 2.444392 0.000000 4.969639 6.000616 4.456087 7.355325 4.992607 7.716507 5.438388 6.958640 6.052695 7.374936 4.951942 3.852122 2.457132 1.411300 2.822011 0.000000 6.135072 7.270537 4.772319 8.587616 6.323654 9.234289 7.111821 8.516386 6.922778 8.206098 5.811223 3.863582 2.459544 2.826699 1.414992 2.446419 0.000000 6.078146 7.065460 5.132548 8.381564 5.992878 8.810441 6.507150 7.973041 6.990621 8.341001 5.906847 4.369472 2.843087 2.451571 2.449196 1.416240 1.413107 0.000000 5.070035 2.162280 4.927419 1.124893 2.761471 2.186496 3.368212 2.839398 2.799655 3.366417 4.247263 6.368436 6.898943 6.786262 7.868951 7.658432 8.635752 8.541492 0.000000 4.551338 2.119759 5.164403 1.102559 3.402221 2.168069 3.922083 3.493694 2.699841 2.553111 4.094972 6.543351 7.281788 7.098390 8.449106 8.117508 9.325447 9.178307 1.796172 0.000000 3.002080 2.118498 2.855138 3.401614 1.104364 3.916369 2.173426 3.493998 2.640874 4.098469 2.469544 3.747669 3.689415 3.153864 4.797301 3.956575 5.362827 5.008994 3.762132 4.222261 0.000000 4.305743 2.159365 3.600450 2.756172 1.125533 3.355706 2.185431 2.831993 2.767331 4.201115 3.393621 4.792116 4.844759 4.612682 5.685013 5.278363 6.240344 6.059648 2.587057 3.760143 1.794360 0.000000 6.343369 3.446258 6.866002 2.173082 3.920988 1.107265 3.494885 2.197194 4.652449 4.979587 5.916537 8.197674 8.560563 8.087427 9.641700 8.778548 10.231491 9.835756 2.481102 2.496001 4.962118 4.169528 0.000000 5.171766 2.765463 6.182207 2.165688 3.330218 1.107103 2.801393 2.179074 4.121065 4.489559 5.056632 7.357004 7.686885 7.049215 8.899697 7.765745 9.480720 8.969197 3.092860 2.459271 4.139628 4.038722 1.787872 0.000000 4.421561 2.775635 5.176567 3.345217 2.165176 2.805424 1.106861 2.180680 4.108134 5.163493 4.361302 6.027206 5.885904 4.957783 7.013544 5.392139 7.330056 6.608697 4.053335 4.148630 2.467239 3.092733 3.829546 2.630408 0.000000 5.313852 3.451613 5.302291 3.929433 2.172758 3.494733 1.107119 2.197572 4.624337 5.956371 4.905968 6.132381 5.717799 4.872190 6.567476 5.027045 6.685558 5.979979 4.179180 4.966497 2.503328 2.480222 4.356918 3.827283 1.787776 0.000000 6.541327 3.956590 6.978612 3.510814 3.505773 2.193640 2.194539 1.106335 5.411783 6.292914 6.215419 8.063665 7.964052 7.172721 8.942040 7.483401 9.195675 8.519076 3.852370 4.336346 4.340478 3.847333 2.560351 2.505435 2.506561 2.564423 0.000000 6.257923 3.386263 6.148206 2.835083 2.829964 2.181377 2.181526 1.110119 4.617235 5.622690 5.604983 7.360370 7.345201 6.828155 8.197072 7.244597 8.549627 8.107946 2.669911 3.836215 3.835178 2.662710 2.505139 3.093613 3.094542 2.503335 1.782254 0.000000 3.354939 2.156072 2.488281 2.828533 2.717263 4.253255 4.180203 4.621390 1.128030 2.180798 2.182490 3.962900 4.798977 5.112736 5.746439 6.248994 6.781079 7.001565 2.673725 3.163614 2.977424 2.544392 4.938211 4.769375 4.704645 4.824227 5.717230 4.592882 0.000000 4.055842 2.891296 4.378719 2.759193 4.250160 4.187544 5.320171 5.286625 2.211429 1.102912 3.474950 5.721903 6.818673 7.017521 7.928115 8.250279 9.041523 9.186486 2.960483 2.111368 4.730658 4.445790 4.560921 4.434780 5.561585 6.274231 6.254449 5.480496 2.505626 0.000000 3.133272 3.471039 3.373199 4.020836 4.636307 5.461828 5.943997 6.331901 2.184071 1.104688 2.644752 4.482090 5.799907 6.220238 6.894011 7.572921 8.139650 8.438420 4.278004 3.618700 4.708244 4.888193 6.055733 5.586367 6.081392 6.791552 7.335094 6.579353 2.543250 1.780929 0.000000 2.785780 2.737649 4.018738 3.211656 4.129080 4.367629 5.102077 5.410396 2.175477 1.102769 2.774783 5.118614 6.206848 6.222730 7.486831 7.497125 8.579619 8.586309 3.902527 2.660130 4.316011 4.723683 5.009956 4.204590 4.996703 6.090270 6.276193 5.915540 3.095538 1.802859 1.788310 0.000000 3.223814 3.573161 1.022078 4.694113 3.440008 5.905935 4.940270 5.870550 2.584520 3.718584 2.082019 2.162214 2.922129 3.650347 3.691572 4.802852 4.838217 5.305799 4.605461 5.163897 2.999624 3.228424 6.748410 6.321025 5.391184 5.233499 6.904073 5.842707 2.141726 4.394301 3.615979 4.443528 0.000000 2.382335 4.935164 2.066295 6.352744 4.970936 7.371015 6.186019 7.432113 4.059382 4.712932 2.538564 1.105348 2.173274 2.810968 3.321636 4.159316 4.524635 4.861832 6.728317 6.612389 4.086040 5.360851 8.372708 7.347695 6.105331 6.504446 8.299051 7.788283 4.409828 5.761331 4.399670 4.844615 2.987706 0.000000 3.738550 5.588338 2.112765 6.883922 5.489459 8.052991 6.864653 8.025031 4.510149 5.241658 3.292680 1.105865 2.173815 3.461303 2.650211 4.627934 4.061360 4.870646 6.974085 7.208459 4.703003 5.514128 8.977769 8.256969 7.052100 7.064795 8.982522 8.142163 4.405691 6.133925 4.755872 5.709457 2.484644 1.793309 0.000000 2.842524 4.330786 3.033509 5.786175 3.739537 6.297798 4.432679 5.919548 4.297361 5.451140 3.072583 2.739910 2.176255 1.096818 3.435090 2.182851 3.923393 3.448131 6.280298 6.372515 2.651824 4.342913 7.393713 6.208426 4.207077 4.480713 6.566650 6.393244 4.776133 6.402187 5.682510 5.431112 3.707261 2.694005 3.804422 0.000000 5.571629 6.970906 3.788476 8.261335 6.374329 9.230919 7.538107 8.814686 6.200650 7.256409 5.082008 2.767671 2.178420 3.439933 1.097698 3.919693 2.179332 3.442110 8.221234 8.826951 5.497827 6.198782 10.176217 9.536339 7.834182 7.378667 9.678435 8.792653 5.919874 8.075184 6.932996 7.768759 3.781576 3.592207 2.395333 4.341602 0.000000 5.329430 6.167015 5.186864 7.464053 5.107814 7.612266 5.246271 6.769567 6.454371 7.771303 5.446168 4.725516 3.448116 2.175108 3.917891 1.095912 3.439857 2.180890 7.857476 8.251711 4.137272 5.521022 8.674760 7.569694 5.058676 4.763232 7.145970 7.152146 6.761494 8.625726 8.090181 7.781395 5.572004 4.898199 5.593218 2.512562 5.015560 0.000000 7.167696 8.241676 5.661851 9.515875 7.266789 10.178038 8.049503 9.412619 7.852832 9.129430 6.786734 4.740381 3.450030 3.922618 2.179911 3.441046 1.095929 2.179129 9.484561 10.269218 6.353597 7.079163 11.146679 10.478314 8.328336 7.560570 10.087054 9.365120 7.614242 9.931937 9.012114 9.561502 5.622371 5.442457 4.745332 5.019282 2.507261 4.347447 0.000000 7.080167 7.917502 6.196111 9.182715 6.749437 9.485892 7.081394 8.524040 7.958210 9.343435 6.931199 5.465305 3.938926 3.444380 3.443278 2.183158 2.180202 1.095841 9.330897 10.029991 5.816922 6.793800 10.493604 9.643793 7.174730 6.424097 8.968302 8.638081 7.960414 10.164867 9.487276 9.571324 6.327408 5.936302 5.946694 4.354274 4.348063 2.513906 2.512180 0.000000 C15H22N2O 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 0 224.17329999999987 AuxInfo=1/0/N:10,18,8,16,17,6,7,14,15,4,5,12,9,13,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,14.3,15.3,18.1/rA:40O1NNCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s1s3s9;s3;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s3;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6700509 0.2235637 0.1813682 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= 11628 NPrTT= 58414 LenC2= 10422 LenP2D= 33310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.01D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -768.115931268412 -768.041713719560 0.074217548852 -768.334905051500 -0.293191331940 -768.228505094529 0.106399956971 -768.451533570552 -0.223028476023 -768.491403105156 -0.039869534604 -768.492021723743 -0.000618618586 -768.492344334403 -0.000322610660 -768.492379489108 -0.000035154705 -768.492382665760 -0.000003176652 -768.492519950800 -0.000137285041 -768.492520269946 -0.000000319146 -768.492520254303 0.000000015643 -768.492520452877 -0.000000198574 -768.492520474137 -0.000000021260 -768.492520477066 -0.000000002928 -768.492520477255 -0.000000000190 -768.492520477259 -0.000000000004 -768.492520477 18 7.644910232387e+02 -4.414667583797e+03 1.568134107658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239491. 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= 25200 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= 1.05D-14 1.00D-09 XBig12= 2.36D+02 6.55D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.31D+01 2.50D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.86D-01 5.87D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.19D-05 7.22D-04. 59 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.83D-09 8.97D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.65D-13 5.91D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.22D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.700 -13.499 177.390 19.517 9.787 136.146 304.823 -27.724 296.302 58.809 26.130 285.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3321S Sun Nov 5 00:00:39 2017 -18.72703 -14.02753 -13.98551 -9.99387 -9.93786 -9.93776 -9.91721 -9.91225 -9.91108 -9.90938 -9.90894 -9.90816 -9.90753 -9.90361 -9.88686 -9.88632 -9.88542 -9.88405 -0.94150 -0.84393 -0.83804 -0.77721 -0.72446 -0.69976 -0.67653 -0.67539 -0.67200 -0.63035 -0.58602 -0.55872 -0.54895 -0.54560 -0.52894 -0.52130 -0.48633 -0.46763 -0.45641 -0.43877 -0.42410 -0.41524 -0.40463 -0.40040 -0.39391 -0.38330 -0.37567 -0.37263 -0.36716 -0.36300 -0.35834 -0.34303 -0.34221 -0.32636 -0.32005 -0.31941 -0.31359 -0.31050 -0.30366 -0.29823 -0.29654 -0.27711 -0.26868 -0.26517 -0.22980 -0.22836 -0.21236 -0.19669 -0.16128 -0.04390 -0.03968 -0.02062 0.05157 0.08309 0.08855 0.09256 0.09881 0.10487 0.10565 0.10960 0.11325 0.12283 0.12699 0.13230 0.13567 0.13764 0.14093 0.14953 0.15243 0.15255 0.15836 0.16016 0.17131 0.17673 0.18140 0.18325 0.18832 0.19539 0.19935 0.20213 0.20794 0.21531 0.21774 0.22284 0.22575 0.23361 0.24044 0.24966 0.25920 0.26800 0.27149 0.27605 0.28568 0.29387 0.30182 0.30560 0.31322 0.32041 0.33615 0.33689 0.34030 0.34784 0.35313 0.35516 0.35978 0.36467 0.37342 0.38073 0.38254 0.38849 0.39865 0.40284 0.40765 0.41465 0.41685 0.43141 0.43311 0.43655 0.44916 0.45156 0.46023 0.47853 0.48692 0.48933 0.49299 0.49876 0.51131 0.52406 0.53449 0.54180 0.55725 0.57601 0.60902 0.62107 0.63020 0.64907 0.65285 0.66497 0.67666 0.70408 0.71532 0.75019 0.78719 0.79863 0.81783 0.83232 0.84260 0.84506 0.86706 0.88008 0.90445 0.90908 0.93267 0.94468 0.96065 0.96931 0.98514 0.99858 1.00781 1.01769 1.02390 1.04025 1.06734 1.07884 1.09506 1.11204 1.11596 1.12051 1.12984 1.13751 1.14129 1.17130 1.17267 1.17954 1.20626 1.23178 1.24924 1.26989 1.29355 1.32534 1.34352 1.36976 1.40664 1.46588 1.48314 1.53759 1.61880 1.78440 22.30566 22.45102 22.52500 22.53016 22.55401 22.59689 22.60165 22.61292 22.63348 22.65159 22.65978 22.67647 22.68085 22.68619 22.77619 31.49679 31.56302 41.59601 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 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 H -0.249329 -0.073464 -0.352715 -0.355268 -0.373575 -0.399676 -0.402395 -0.399885 -0.095602 -0.757810 0.187260 -0.549651 0.491624 -0.368781 -0.432866 -0.233343 -0.220651 -0.240478 0.160196 0.222456 0.249540 0.160798 0.190801 0.209011 0.211525 0.192289 0.214918 0.187176 0.166110 0.219589 0.223066 0.259610 0.292812 0.261574 0.222985 0.268849 0.228741 0.229487 0.225934 0.229141 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 O N N C C C C C C C C C C C C C C C -0.249329 -0.073464 -0.059902 0.027384 0.036763 0.000137 0.001419 0.002208 0.070508 -0.055547 0.187260 -0.065093 0.491624 -0.099932 -0.204125 -0.003856 0.005283 -0.011337 0.00000 -1.67158529e-01 2.75013993e-01 -1.59665345e+00 2.05699770e+02 -1.34994304e+01 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