Gaussian 09 GINC-KIMIK2031 CBGUSER 000247867 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29226.inp" -scrdir="/scratch/" chk=000247867.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 000247867 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 25 8 13 4 5 7 6 16 17 8 18 19 9 20 21 22 23 24 10 26 27 28 12 29 12 13 14 30 31 15 32 33 34 35 36 1.4496 0.9739 1.3634 1.3563 1.5401 1.5494 1.5291 1.5329 1.1085 1.1075 1.5005 1.111 1.1127 1.5274 1.1114 1.1069 1.0979 1.0934 1.0976 1.4107 1.0959 1.0955 1.0961 1.3942 1.0889 1.4027 1.4097 1.5014 1.0898 1.0962 1.5286 1.1102 1.1099 1.0965 1.0957 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 3 3 3 22 22 23 2 2 5 6 6 6 26 26 27 8 8 12 12 12 13 10 10 11 2 2 11 11 11 11 15 15 32 14 14 14 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 13 4 5 7 5 7 7 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 5 10 10 26 27 28 27 28 28 12 29 29 13 14 14 11 30 30 11 31 31 15 32 33 32 33 33 34 35 36 35 36 36 111.5758 118.4876 107.871 108.3664 102.4462 113.6835 113.1906 110.5292 113.5492 108.5297 109.7172 110.0418 109.2013 105.4885 114.1264 108.5443 108.8343 109.3911 109.9766 105.6117 111.504 109.5365 110.1891 109.5182 109.6606 106.294 110.6453 112.1218 110.8912 108.1052 106.2714 108.5863 116.994 121.7095 121.2896 111.0057 111.7958 111.4972 107.5129 107.2846 107.5209 119.1472 120.0349 120.8129 117.8085 121.4626 120.7274 119.7246 120.0831 120.1921 123.1199 115.7619 121.1182 111.2054 110.2687 110.4176 109.8287 109.8074 105.142 111.4819 111.2314 111.5064 107.6278 107.1765 107.6016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 13 13 8 8 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 4 20 20 20 21 21 21 2 2 5 5 8 8 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 32 32 32 33 33 33 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 5 7 5 10 11 31 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 12 29 12 29 11 30 11 30 10 30 10 30 2 31 2 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 52.4145 -71.0726 172.0761 179.5739 0.5128 -0.1174 179.9087 178.6337 55.9255 -58.8656 -61.1716 176.1202 61.3291 66.0218 -56.6864 -171.4775 68.6841 -53.5891 -168.0667 -51.2305 -173.5038 72.0187 -179.7966 57.9302 -56.5473 -63.2865 175.9405 54.3781 52.5904 -68.1826 170.255 -178.5768 60.6502 -60.9122 -174.1374 64.4739 -52.1205 -52.2665 -173.6553 69.7503 63.0773 -58.3114 -174.9058 105.3857 -75.549 -132.8062 46.2592 -17.2425 161.8228 -179.3326 60.6206 -59.7751 -57.9333 -177.98 61.6243 58.3459 -61.7008 177.9034 -0.6328 178.5634 -179.6539 -0.4576 0.3464 -179.8006 -178.8434 1.0096 0.027 -179.8259 -179.5202 0.627 -0.1505 179.8221 179.4002 -0.6272 92.6428 -145.2746 -29.5156 -86.8913 35.1913 150.9504 -59.9101 179.9554 59.8377 177.7525 57.618 -62.4997 62.6012 -57.5332 -177.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8109 LenP2D= 26614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.22D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00219 0.00268 0.00355 0.00380 0.00391 0.00419 0.00485 0.00734 0.01585 0.01783 0.02000 0.02080 0.02114 0.02184 0.02233 0.02317 0.03245 0.03646 0.04155 0.04183 0.04522 0.04742 0.04897 0.05365 0.05499 0.05521 0.05526 0.05554 0.05558 0.05571 0.05709 0.06485 0.07062 0.08187 0.08820 0.09404 0.09603 0.12081 0.12574 0.12865 0.12894 0.15309 0.15585 0.15926 0.15987 0.15995 0.16000 0.16001 0.16007 0.16029 0.16037 0.16063 0.16100 0.16356 0.16834 0.17913 0.21266 0.21816 0.22317 0.22354 0.23265 0.23598 0.24907 0.25037 0.25478 0.28222 0.28678 0.29241 0.29539 0.29881 0.30129 0.32282 0.32394 0.32536 0.32584 0.32596 0.32663 0.32752 0.32828 0.33015 0.33857 0.33919 0.34002 0.34069 0.34095 0.34119 0.34159 0.34181 0.34202 0.34411 0.34738 0.34875 0.35160 0.38259 0.41113 0.43590 0.44671 0.45825 0.50698 0.52202 0.53082 RFO step: Lambda=-1.70081728D-08. 1 2 3 0.00135997 0.00000160 0.00000000 0.00000113 0.00000003 0.00000003 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 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 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 2.81889 1.87649 2.59508 2.57744 2.93288 2.96570 2.90523 2.92247 2.09547 2.09843 2.86187 2.08954 2.08560 2.91870 2.09032 2.09383 2.08592 2.08606 2.08618 2.68641 2.08917 2.09136 2.09060 2.66628 2.06839 2.68041 2.68106 2.87098 2.07320 2.07533 2.93385 2.09126 2.09271 2.08850 2.08844 2.08782 1.88668 2.06318 1.89037 1.90535 1.80962 1.97100 1.96547 1.91417 2.02878 1.86920 1.89764 1.91421 1.88463 1.86278 1.99149 1.86609 1.90238 1.91484 1.89623 1.89043 1.95110 1.90578 1.91973 1.90273 1.90730 1.87557 1.92370 1.94295 1.91533 1.89899 1.88683 1.89491 2.04652 2.11593 2.12065 1.94281 1.94130 1.93292 1.88285 1.88045 1.88094 2.08655 2.08320 2.11323 2.03333 2.12980 2.11990 2.09263 2.09666 2.09385 2.17472 2.01644 2.09201 1.96396 1.91264 1.91531 1.90462 1.90220 1.86229 1.93777 1.93379 1.93578 1.88610 1.88014 1.88826 0.93135 -1.22121 3.02276 -3.12625 0.00159 0.00421 -3.13038 3.10614 0.95972 -1.04702 -1.06464 3.07212 1.06538 1.11535 -1.03108 -3.03782 1.03837 -1.08201 -3.12191 -1.06550 3.09730 1.05740 3.01008 0.88969 -1.15020 -1.15144 3.02284 0.92465 0.88799 -1.22091 2.96408 3.09873 0.98982 -1.10837 -3.09720 1.07912 -0.97504 -0.97444 -3.08131 1.14772 1.04913 -1.05774 -3.11190 1.64901 -1.47879 -2.54097 0.61442 -0.47729 2.67809 3.14055 1.04024 -1.05101 -1.03399 -3.13430 1.05763 1.01124 -1.08906 3.10287 -0.00430 3.11554 3.12295 -0.04039 0.00139 3.13229 -3.11807 0.01283 0.00382 -3.12710 -3.11918 0.03309 -0.00689 3.12742 3.11622 -0.03266 1.35658 -2.80417 -0.76465 -1.76550 0.35694 2.39646 -1.03534 -3.13133 1.05446 3.12085 1.02487 -1.07253 1.09333 -1.00266 -3.10005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00002 -0.00001 -0.00010 0.00001 0.00004 0.00009 0.00000 -0.00005 0.00001 0.00011 -0.00003 -0.00005 -0.00006 0.00000 -0.00093 -0.00097 -0.00084 0.00002 -0.00001 0.00015 -0.00024 -0.00008 -0.00003 -0.00013 -0.00015 -0.00010 -0.00020 -0.00010 -0.00006 -0.00016 0.00011 0.00014 0.00024 0.00009 0.00012 0.00022 -0.00002 0.00001 0.00012 -0.00092 -0.00102 -0.00102 -0.00085 -0.00095 -0.00096 -0.00075 -0.00085 -0.00086 -0.00008 -0.00013 -0.00001 -0.00009 -0.00014 -0.00002 -0.00007 -0.00011 0.00000 -0.00004 -0.00001 -0.00010 -0.00007 -0.00024 -0.00020 -0.00023 -0.00021 -0.00023 -0.00023 -0.00021 -0.00023 -0.00023 -0.00021 -0.00023 -0.00007 0.00002 -0.00010 -0.00002 0.00002 0.00009 -0.00007 0.00000 0.00010 0.00003 0.00029 0.00022 -0.00019 0.00021 -0.00038 0.00002 -0.00290 -0.00284 -0.00287 -0.00270 -0.00264 -0.00267 0.00017 0.00015 0.00009 0.00016 0.00014 0.00008 0.00017 0.00015 0.00009 2.81896 1.87646 2.59506 2.57746 2.93280 2.96563 2.90524 2.92252 2.09547 2.09844 2.86184 2.08957 2.08561 2.91866 2.09033 2.09383 2.08596 2.08606 2.08620 2.68643 2.08919 2.09138 2.09062 2.66628 2.06841 2.68044 2.68105 2.87099 2.07321 2.07532 2.93384 2.09126 2.09272 2.08854 2.08846 2.08785 1.88664 2.06319 1.89041 1.90523 1.80958 1.97107 1.96554 1.91413 2.02865 1.86926 1.89771 1.91420 1.88462 1.86281 1.99160 1.86600 1.90249 1.91481 1.89622 1.89033 1.95117 1.90574 1.91966 1.90276 1.90736 1.87553 1.92379 1.94305 1.91518 1.89897 1.88677 1.89493 2.04654 2.11592 2.12064 1.94282 1.94131 1.93293 1.88282 1.88044 1.88094 2.08656 2.08323 2.11318 2.03334 2.12974 2.11995 2.09262 2.09667 2.09385 2.17472 2.01646 2.09199 1.96387 1.91265 1.91535 1.90471 1.90220 1.86225 1.93778 1.93390 1.93575 1.88605 1.88008 1.88827 0.93043 -1.22217 3.02192 -3.12623 0.00158 0.00435 -3.13062 3.10606 0.95968 -1.04716 -1.06479 3.07202 1.06518 1.11525 -1.03114 -3.03797 1.03848 -1.08187 -3.12167 -1.06542 3.09742 1.05763 3.01006 0.88971 -1.15009 -1.15236 3.02182 0.92362 0.88714 -1.22186 2.96312 3.09798 0.98897 -1.10923 -3.09728 1.07899 -0.97506 -0.97453 -3.08145 1.14769 1.04906 -1.05786 -3.11190 1.64897 -1.47880 -2.54107 0.61435 -0.47753 2.67789 3.14031 1.04003 -1.05124 -1.03422 -3.13451 1.05741 1.01101 -1.08928 3.10264 -0.00437 3.11556 3.12285 -0.04041 0.00141 3.13237 -3.11813 0.01283 0.00391 -3.12707 -3.11890 0.03331 -0.00708 3.12762 3.11584 -0.03264 1.35369 -2.80701 -0.76751 -1.76820 0.35429 2.39379 -1.03517 -3.13118 1.05455 3.12102 1.02501 -1.07245 1.09350 -1.00251 -3.09996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007898 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658904e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 25 8 13 4 5 7 6 16 17 8 18 19 9 20 21 22 23 24 10 26 27 28 12 29 12 13 14 30 31 15 32 33 34 35 36 1.4917 0.993 1.3733 1.3639 1.552 1.5694 1.5374 1.5465 1.1089 1.1104 1.5144 1.1057 1.1037 1.5445 1.1062 1.108 1.1038 1.1039 1.104 1.4216 1.1055 1.1067 1.1063 1.4109 1.0945 1.4184 1.4188 1.5193 1.0971 1.0982 1.5525 1.1066 1.1074 1.1052 1.1052 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 3 3 3 22 22 23 2 2 5 6 6 6 26 26 27 8 8 12 12 12 13 10 10 11 2 2 11 11 11 11 15 15 32 14 14 14 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 13 4 5 7 5 7 7 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 5 10 10 26 27 28 27 28 28 12 29 29 13 14 14 11 30 30 11 31 31 15 32 33 32 33 33 34 35 36 35 36 36 108.0987 118.2115 108.31 109.1684 103.6834 112.9299 112.6133 109.6741 116.2406 107.0971 108.7266 109.6761 107.9816 106.7294 114.1041 106.919 108.9986 109.7125 108.6461 108.3134 111.7899 109.1933 109.9923 109.0185 109.2805 107.4621 110.2198 111.3227 109.7402 108.8041 108.1076 108.5702 117.2571 121.234 121.5041 111.315 111.2282 110.7483 107.8792 107.7417 107.7702 119.5507 119.3583 121.079 116.5013 122.0287 121.4611 119.899 120.1295 119.9686 124.6022 115.5334 119.8632 112.5268 109.586 109.7389 109.1267 108.9879 106.7015 111.0259 110.7981 110.912 108.0653 107.7239 108.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 13 13 8 8 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 4 20 20 20 21 21 21 2 2 5 5 8 8 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 32 32 32 33 33 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 3 3 8 8 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 5 7 5 10 11 31 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 9 20 21 9 20 21 9 20 21 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 12 29 12 29 11 30 11 30 10 30 10 30 2 31 2 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 53.3627 -69.97 173.1916 -179.121 0.091 0.2411 -179.3576 177.969 54.9877 -59.99 -60.9992 176.0196 61.0419 63.9049 -59.0764 -174.0541 59.4942 -61.9947 -178.8721 -61.0489 177.4622 60.5848 172.4646 50.9757 -65.9017 -65.9728 173.1957 52.9783 50.8783 -69.9531 169.8294 177.5439 56.7125 -63.505 -177.4564 61.8288 -55.8659 -55.8311 -176.546 65.7594 60.1106 -60.6042 -178.2989 94.4812 -84.7285 -145.5868 35.2035 -27.3468 153.4435 179.94 59.6015 -60.2186 -59.2434 -179.582 60.598 57.9398 -62.3987 177.7812 -0.2466 178.5072 178.9318 -2.3144 0.0797 179.4668 -178.6521 0.735 0.2186 -179.1695 -178.716 1.8959 -0.3947 179.1877 178.5463 -1.8712 77.7266 -160.6669 -43.811 -101.1556 20.4509 137.3068 -59.3208 -179.412 60.4161 178.8117 58.7205 -61.4514 62.6433 -57.4479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211972 0.000000 1.449585 3.458938 0.000000 2.417350 3.453859 1.540143 0.000000 2.432557 2.442862 1.549403 2.586459 0.000000 3.808014 3.519626 2.570653 1.532880 3.124975 0.000000 2.322712 4.728543 1.529128 2.562243 2.529939 3.151750 0.000000 3.043013 1.363440 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85949 0.93971 0.91569 1.12418 1.19893 1.13972 0.33326 0.45646 0.36289 1.15974 0.83027 0.88669 0.75267 1.01001 0.97789 0.94259 0.03644 0.13598 0.28194 1.17451 0.81393 0.75036 0.45176 0.88848 0.82462 0.78464 0.05373 -0.02644 -0.05288 1.17429 0.81411 0.72503 0.64336 0.91740 0.86377 0.88679 0.18453 0.06181 0.18365 1.17423 0.81408 0.72160 0.69630 0.86425 0.93263 0.89796 0.07329 0.23149 0.15600 1.17425 0.81428 0.72261 0.61399 0.92523 0.85593 0.89013 0.19400 0.03833 0.15348 1.17420 0.81422 0.72763 0.68830 0.87247 0.92876 0.92984 0.15094 0.24089 0.23221 1.17441 0.81391 0.76642 0.38297 0.91877 0.83865 0.80490 -0.06501 0.04957 0.15831 1.17423 0.81433 0.72581 0.68052 0.92180 0.88602 0.91124 0.23542 0.15390 0.21187 1.17434 0.81401 0.75226 0.51129 0.91631 0.90007 0.82183 0.04633 0.20848 0.20407 1.17438 0.81398 0.75856 0.36870 0.90506 0.87818 0.81513 -0.17163 -0.12228 0.06307 1.17438 0.81399 0.75452 0.54145 0.92520 0.88447 0.81428 0.10034 0.12591 0.22781 1.17439 0.81401 0.76243 0.54421 0.86798 0.90405 0.82524 0.22033 0.23800 0.21498 1.17423 0.81422 0.72106 0.69095 0.87846 0.91073 0.89964 0.13691 0.16379 0.14760 1.17423 0.81436 0.72864 0.66819 0.93082 0.90143 0.88547 0.23212 0.18850 0.16378 0.51216 0.27441 0.51471 0.28728 0.50787 0.27491 0.50695 0.26216 0.51019 0.23898 0.51633 0.28117 0.51187 0.25548 0.51535 0.27411 0.51155 0.25500 0.49711 0.16622 0.51535 0.26530 0.51553 0.27386 0.51499 0.27099 0.51657 0.21571 0.51865 0.23333 0.51786 0.23057 0.51152 0.27516 0.51240 0.27549 0.51400 0.26142 0.51492 0.26016 0.51382 0.25752 -2.7597 0.3112 0.7961 2.8890 -84.9637 -94.3073 -95.3459 2.7907 -4.9381 1.0373 6.5753 -2.7683 -3.8069 2.7907 -4.9381 1.0373 -51.3040 -13.1525 3.4817 -22.4535 9.3720 -8.7162 -7.6092 -4.5610 -6.3986 15.1648 -3786.8659 -1268.1531 -495.6533 50.2495 -8.8293 57.2245 -29.8896 12.1352 -27.7961 -879.8900 -742.2270 -292.8906 -3.4291 -22.8862 24.2380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060191 0.000000 1.491695 3.401178 0.000000 2.467493 3.367584 1.552011 0.000000 2.495084 2.466636 1.569381 2.601847 0.000000 3.894853 3.626905 2.631135 1.546505 3.189961 0.000000 2.381949 4.745341 1.537380 2.570443 2.539897 3.193413 0.000000 3.014737 1.373258 2.588003 3.136784 1.514434 3.814529 3.910745 0.000000 5.020227 4.474514 3.982148 2.559396 4.617359 1.544511 4.575825 4.954864 0.000000 3.197662 2.435428 3.406155 4.123754 2.562117 5.078077 4.693130 1.421584 6.150620 0.000000 5.167125 2.463922 5.166038 5.231776 4.332924 5.856500 6.625696 2.819099 6.472060 2.449041 0.000000 4.363071 2.830033 4.647177 5.075397 3.847613 5.970005 6.027688 2.447466 6.816759 1.410933 1.418414 0.000000 4.974532 1.363924 4.585819 4.434551 3.720972 4.754707 6.011826 2.348826 5.325070 2.755198 1.418755 2.412610 0.000000 6.542515 3.842674 6.629974 6.566635 5.850378 7.148141 8.113521 4.337386 7.562822 3.856819 1.519258 2.570167 2.563388 0.000000 6.755595 4.702908 7.052624 6.810466 6.588929 7.540622 8.579566 5.127403 7.753827 4.570165 2.554561 3.314377 3.512977 1.552527 0.000000 2.629300 4.409201 2.156444 1.108874 3.530751 2.185426 2.772752 4.107206 2.771462 4.913491 6.069112 5.840724 5.379495 7.338812 7.394296 0.000000 2.696773 2.811712 2.179092 1.110443 2.841367 2.164501 3.512451 2.793537 2.779799 3.652368 4.371660 4.356469 3.635721 5.613043 5.757415 1.780891 0.000000 2.715432 3.316992 2.166941 3.523163 1.105736 4.166892 2.662397 2.155417 5.645240 2.721956 4.840660 4.099941 4.454408 6.345292 7.151108 4.311441 3.834520 0.000000 3.444309 2.558735 2.192881 2.843366 1.103653 2.849148 2.816943 2.140172 4.300460 3.412186 4.787922 4.561726 3.904636 6.268501 7.119985 3.849748 3.206914 1.790979 0.000000 4.244201 2.919579 2.897791 2.177162 2.866139 1.106151 3.606560 3.331152 2.173147 4.710105 5.301761 5.538055 4.081375 6.592762 7.178524 3.094116 2.489896 3.876486 2.270501 0.000000 4.211264 4.470454 2.866260 2.188846 3.517551 1.108005 2.850483 4.479092 2.177917 5.743441 6.781334 6.777331 5.694496 8.130877 8.579911 2.562342 3.089127 4.310637 3.055035 1.785162 0.000000 2.666809 5.518523 2.180597 2.753413 3.507736 3.437037 1.103823 4.749430 4.574454 5.464464 7.328511 6.740894 6.731435 8.772079 9.076577 2.499182 3.751430 3.702676 3.806181 4.126205 3.011395 0.000000 3.371883 4.864470 2.194612 2.920444 2.767663 2.976808 1.103895 4.228595 4.396759 5.225695 6.996597 6.545563 6.205756 8.493579 9.081265 3.271667 3.925093 2.949315 2.595683 3.261128 2.357051 1.795143 0.000000 2.547244 5.212995 2.174566 3.513971 2.800044 4.235908 1.103958 4.165496 5.655131 4.703472 6.885830 6.096483 6.439189 8.382904 8.906005 3.722608 4.325614 2.464389 3.231164 4.517766 3.905700 1.787350 1.792625 0.000000 0.992998 3.659533 2.032612 2.576018 2.737018 4.061467 3.256428 2.726125 5.015668 2.710720 4.423840 3.663323 4.359961 5.719309 5.820845 2.814008 2.373619 3.125640 3.721340 4.331545 4.608943 3.537721 4.156495 3.498660 0.000000 5.987132 5.047708 4.819961 3.526106 5.280952 2.202066 5.256999 5.662620 1.105543 6.946367 7.142281 7.595348 5.885008 8.190542 8.474887 3.794510 3.792067 6.286713 4.758988 2.524730 2.521393 5.300182 4.867658 6.332028 6.030639 0.000000 5.131185 5.331569 4.275960 2.823825 5.215408 2.201845 4.699262 5.646992 1.106699 6.737373 7.203251 7.440554 6.168101 8.281992 8.317346 2.579261 3.155052 6.182003 5.032494 3.103490 2.549389 4.433003 4.634186 5.793284 5.179160 1.788371 0.000000 5.164688 4.114569 4.297063 2.821213 4.793609 2.195466 5.188932 4.784869 1.106300 5.882372 5.835056 6.336023 4.719473 6.783803 6.874797 3.121372 2.584623 5.880034 4.586310 2.525348 3.102745 5.254633 5.143834 6.217906 4.943936 1.786484 1.787742 0.000000 2.933029 3.414507 3.448111 4.473156 2.770555 5.567917 4.510216 2.178219 6.751363 1.094546 3.448768 2.187050 3.849002 4.753313 5.368545 5.130606 4.187337 2.540011 3.759076 5.320864 6.088790 5.259643 5.166113 4.284816 2.633994 7.587565 7.233194 6.600963 0.000000 4.931028 3.927055 5.455754 5.972367 4.737726 6.976765 6.777998 3.444796 7.815195 2.179063 2.184068 1.097090 3.418478 2.792888 3.326414 6.643390 5.254674 4.826470 5.531119 6.600113 7.764491 7.450895 7.383885 6.728218 4.212029 8.633094 8.376897 7.315914 2.526705 0.000000 5.883643 2.087499 5.363511 4.971247 4.554106 5.022404 6.754788 3.320718 5.336543 3.852683 2.184170 3.418810 1.098216 2.780067 3.673483 5.902195 4.153532 5.364504 4.538330 4.283268 5.999457 7.437596 6.837453 7.282655 5.274652 5.747118 6.245649 4.620701 4.945918 4.344792 0.000000 7.235010 4.023370 7.126635 6.927867 6.279661 7.286035 8.595566 4.803552 7.582143 4.594904 2.158707 3.447007 2.666036 1.106647 2.181950 7.754328 5.981196 6.856541 6.520999 6.634390 8.283541 9.277223 8.855670 8.944880 6.451150 8.082141 8.381453 6.759655 5.573437 3.818139 2.443404 0.000000 7.064605 4.550901 7.241700 7.367936 6.349384 8.004242 8.674509 4.850948 8.535508 4.142974 2.161240 2.778895 3.367783 1.107416 2.180715 8.154313 6.470468 6.678964 6.811685 7.415375 8.936857 9.387463 9.076588 8.819129 6.275033 9.166417 9.260996 7.806962 4.891207 2.651335 3.679386 1.776353 0.000000 6.333919 4.964545 6.855090 6.747250 6.504620 7.677430 8.351935 5.101281 7.989362 4.311128 2.821836 3.089304 3.956730 2.205227 1.105187 7.239363 5.728124 6.967363 7.184490 7.420317 8.675719 8.800892 8.969277 8.591681 5.377501 8.810682 8.456474 7.176655 4.932287 2.842181 4.367357 3.107714 2.549734 0.000000 7.849118 5.706972 8.156121 7.882451 7.666569 8.564634 9.683733 6.189747 8.695407 5.608311 3.510267 4.293632 4.447768 2.202312 1.105156 8.451147 6.816562 8.213177 8.166894 8.179761 9.618600 10.177186 10.174394 10.005784 6.907226 9.372953 9.260094 7.767451 6.380107 4.167696 4.447282 2.522620 2.512751 1.788945 0.000000 6.542975 4.496867 6.750996 6.280233 6.451987 6.938875 8.287549 5.070699 6.973082 4.762588 2.828410 3.715049 3.387121 2.203512 1.104829 6.803063 5.185509 7.153469 6.922940 6.651602 8.014976 8.701529 8.761875 8.738769 5.601875 7.685796 7.495653 6.030922 5.626112 3.965477 3.394064 2.541777 3.105545 1.784805 1.790060 0.000000 0.9233772 0.3162283 0.2710234 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8059 LenP2D= 26366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.725450472488 -636.836340400366 -0.110889927878 -637.076947172863 -0.240606772497 -637.083749711630 -0.006802538767 -637.089558129943 -0.005808418313 -637.090178819217 -0.000620689275 -637.090231947450 -0.000053128233 -637.090234899177 -0.000002951727 -637.090273543137 -0.000038643960 -637.090273703958 -0.000000160820 -637.090273832936 -0.000000128978 -637.090273999954 -0.000000167018 -637.090274006474 -0.000000006520 -637.090274006866 -0.000000000391 -637.090274006942 -0.000000000077 -637.090274006944 -0.000000000001 -637.090274007 16 6.343178138190e+02 -3.519223479054e+03 1.229041255367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08575100e+00 1.22417279e-01 3.13218839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 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 0.009119006 -0.023185811 0.014653248 0.003257407 0.006936164 -0.004155743 0.002638841 -0.000107877 0.000628655 0.003355415 0.001766788 -0.002878454 0.007701467 -0.000334947 -0.017583261 -0.002803799 0.001374151 -0.006247897 0.005090955 0.001060850 -0.000936106 0.003651402 -0.001130702 -0.005492991 0.000596073 0.004340406 -0.002620957 0.005391773 -0.003572641 0.002632218 -0.008195714 0.003207609 -0.004816655 -0.003673071 -0.003065822 0.004559566 0.002696984 0.000161333 -0.000136231 -0.010206875 -0.003582612 -0.007618392 -0.003317333 0.005108221 0.005506866 0.001585679 -0.001707006 -0.001007951 -0.002713280 -0.000212454 -0.000998866 0.002048376 0.001541771 0.004437538 -0.005007385 0.000052425 0.004393819 0.001207107 -0.000108051 0.002696579 0.001107097 0.000166216 0.001106400 0.001100703 0.002274455 0.004217990 0.001483956 0.003218988 -0.005768714 -0.002689022 -0.003938662 -0.002156875 -0.012906886 0.006215425 0.005866525 0.001314229 0.005337779 -0.003929593 0.005094595 -0.000371013 0.005330446 -0.006314309 0.000589780 0.002672281 0.001842982 -0.004310554 -0.000432340 -0.003608625 -0.002473732 0.001953306 -0.001539705 0.000216337 -0.000535299 0.001690693 0.000880583 0.001600287 0.001825735 0.000752666 0.001179203 0.002066513 -0.003157398 0.004441042 -0.006182101 0.001839067 0.001016072 0.003291118 0.004218267 -0.001575715 0.023185811 0.004952400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -637.096959145050 -637.096986119522 -0.000026974472 -637.097149198508 -0.000163078986 -637.097149120046 0.000000078462 -637.097149734740 -0.000000614694 -637.097149818292 -0.000000083552 -637.097149841967 -0.000000023674 -637.097149842310 -0.000000000343 -637.097149842357 -0.000000000048 -637.097149842365 -0.000000000008 -637.097149842 10 6.337470017910e+02 -3.491455233263e+03 1.215539991707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746170 -13.997054 -9.953611 -9.943391 -9.934160 -9.924683 -9.923050 -9.915155 -9.910670 -9.894769 -9.891994 -9.882610 -9.881165 -9.875586 -9.873897 -0.914000 -0.864139 -0.749202 -0.727324 -0.710948 -0.685742 -0.667720 -0.623161 -0.605406 -0.575974 -0.568134 -0.533509 -0.528152 -0.492316 -0.452347 -0.450711 -0.432128 -0.414165 -0.411591 -0.393936 -0.386039 -0.383865 -0.373757 -0.359064 -0.355777 -0.344188 -0.335212 -0.332241 -0.327653 -0.320471 -0.318132 -0.310590 -0.307706 -0.304790 -0.296210 -0.278349 -0.272593 -0.260621 -0.254680 -0.228298 -0.208253 -0.201051 -0.063246 -0.048624 0.058865 0.068569 0.088384 0.089504 0.096589 0.100674 0.104727 0.107654 0.122081 0.132692 0.135209 0.142315 0.144421 0.148831 0.149553 0.151635 0.162223 0.163871 0.169012 0.172231 0.175965 0.183598 0.191576 0.192505 0.197070 0.206071 0.215374 0.217428 0.218619 0.231887 0.235227 0.238721 0.244860 0.256486 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15.957819 15.954955 15.956846 15.958518 15.955387 15.957688 2.474681 1.820489 1.568094 1.590367 1.519782 1.421585 1.491472 1.481388 1.380831 1.534782 1.465452 1.492284 1.388782 1.463635 1.255164 1.241670 1.245943 1.242115 0.953217 1.048506 1.153067 1.092289 1.146184 1.125564 1.218376 1.172237 1.230709 1.248097 1.229501 1.245994 1.294947 1.177403 1.190675 1.354359 1.373676 1.236284 1.161501 1.579977 1.561117 1.385488 2.127934 1.889583 1.598813 1.501193 1.479270 1.641757 1.124650 1.198366 1.055693 1.032071 1.561833 1.182584 1.117339 1.245858 1.061887 1.097921 1.068752 1.233501 1.131677 1.246769 1.375315 1.124339 1.205045 1.138129 1.224431 0.995177 1.179557 1.289960 1.171433 1.189377 1.372996 1.181853 1.332575 1.214602 1.278372 1.325923 1.542253 1.233117 1.405531 1.320440 1.264667 1.553211 1.825069 1.600005 1.228407 1.388882 1.450004 1.332856 1.819147 1.808567 1.622656 1.878252 1.929349 1.871609 1.804531 1.911944 2.319046 2.126584 1.784677 2.327850 2.384320 2.373733 1.895693 1.750295 2.088417 2.074177 2.252628 2.043512 1.958715 2.198011 2.030676 2.041907 1.990942 3.157369 2.160038 2.820603 1.997343 1.816199 2.305386 2.115844 2.241925 2.186506 2.170931 2.358997 2.703832 2.745809 2.805947 2.947092 3.113446 2.999028 3.039740 2.969919 2.875577 2.900701 3.021766 2.952399 2.921357 2.894153 2.614373 2.482812 2.675292 2.630816 2.729148 2.601051 2.654532 2.667011 2.700252 2.790390 2.651893 2.655001 2.696246 2.745566 2.847796 2.684057 2.732507 2.806542 2.756671 2.962051 2.905005 2.919301 3.862950 5.015133 57.409895 57.419514 57.414073 57.407616 57.405837 57.407853 57.391289 57.385389 57.388879 57.385841 57.393152 57.377193 57.386966 80.068730 105.846357 6.337470017910D+02 PT3081.500S 2018-01-28T08:33:48.000+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 O N 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 -0.462632 -0.014225 0.337285 -0.454745 -0.561805 -0.382242 -0.759459 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74617 -13.99705 -9.95361 -9.94339 -9.93416 -9.92468 -9.92305 -9.91515 -9.91067 -9.89477 -9.89199 -9.88261 -9.88117 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85940 0.94553 0.93068 1.09930 1.20601 1.12198 0.31942 0.46675 0.38196 1.15977 0.83026 0.88731 0.76260 1.01707 1.00859 0.89299 0.05168 0.12157 0.28547 1.17457 0.81392 0.74737 0.47924 0.86741 0.84526 0.75552 0.04224 0.00839 -0.04116 1.17431 0.81414 0.72491 0.64048 0.91600 0.85461 0.88685 0.17913 0.05130 0.18556 1.17425 0.81407 0.72290 0.69606 0.85787 0.93355 0.89406 0.08162 0.20991 0.15563 1.17428 0.81429 0.72380 0.61645 0.91841 0.85142 0.88834 0.18769 0.04820 0.15945 1.17423 0.81425 0.72663 0.69668 0.87172 0.92034 0.92553 0.15390 0.23240 0.22653 1.17444 0.81395 0.76517 0.39921 0.91747 0.84831 0.78026 -0.05421 0.01811 0.18942 1.17426 0.81436 0.72462 0.69030 0.91737 0.87255 0.90859 0.23421 0.14548 0.21626 1.17438 0.81403 0.75254 0.52939 0.90952 0.91895 0.78971 0.04023 0.21424 0.21702 1.17442 0.81401 0.75731 0.39133 0.89937 0.89134 0.78747 -0.16105 -0.17682 0.12265 1.17441 0.81402 0.75435 0.55048 0.92069 0.90435 0.77971 0.09996 0.10249 0.23660 1.17441 0.81403 0.76272 0.54665 0.86506 0.92593 0.79570 0.21724 0.23572 0.22520 1.17426 0.81423 0.72103 0.69397 0.87198 0.92470 0.87834 0.13606 0.20117 0.11617 1.17427 0.81439 0.72731 0.67878 0.92282 0.91791 0.85584 0.22702 0.22592 0.12901 0.51168 0.27744 0.51312 0.28718 0.51092 0.27746 0.50998 0.26196 0.51313 0.25006 0.51566 0.28268 0.50963 0.26115 0.51080 0.27941 0.50927 0.26098 0.48874 0.17511 0.51135 0.27315 0.51104 0.28218 0.51068 0.27572 0.51341 0.21820 0.51526 0.24221 0.51722 0.23626 0.51320 0.27462 0.51221 0.27402 0.51121 0.26803 0.51100 0.26722 0.51023 0.26492 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 O N 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 -0.463419 -0.017318 0.307246 -0.427301 -0.539923 -0.382344 -0.742204 0.147856 -0.698005 -0.360010 0.499976 -0.337056 -0.562646 -0.531905 -0.673286 0.210875 0.199698 0.211628 0.228065 0.236809 0.201665 0.229228 0.209784 0.229754 0.336147 0.215508 0.206781 0.213605 0.268397 0.242538 0.246512 0.212180 0.213766 0.220764 0.221783 0.224847 0.00000 -1.04102369e+00 7.98849490e-02 9.15827891e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6460 0.2030 0.2328 2.6640 -83.0296 -93.3190 -96.8955 2.3359 -5.4172 2.6030 8.0517 -2.2376 -5.8142 2.3359 -5.4172 2.6030 -48.7426 -22.6906 -3.4544 -20.5870 2.9023 -7.6721 -6.4974 -1.9277 -8.6862 14.0225 -3997.7928 -1261.0961 -505.4004 -42.2255 21.2091 -41.1669 5.2295 32.2882 10.5717 -903.7386 -794.2436 -304.0916 5.9925 -10.1113 -0.2735 0 -637.0971498 8.229E-9 1.032E-5 5.9862703,-1.6635919,-4.3226784,1.7366708,-4.0275563,1.9352488 C01 [X(C13H21N1O1)] -1.0410237 0.0798849 0.0915828 @ -0.000012904 -0.000016915 -0.000004500 -0.000006125 -0.000000632 0.000008183 -0.000005590 0.000015737 -0.000018951 -0.000004554 -0.000029189 0.000015772 -0.000001984 0.000029019 0.000041459 0.000003194 0.000029257 0.000004292 -0.000006009 0.000010132 -0.000024204 0.000013601 0.000009686 -0.000020676 0.000000350 -0.000026463 -0.000007751 0.000011475 0.000011318 -0.000001284 -0.000008317 0.000004664 -0.000005048 -0.000008079 -0.000005382 0.000007809 0.000008474 0.000004602 -0.000013909 -0.000003003 0.000006430 0.000002405 0.000001007 -0.000003219 -0.000015681 -0.000000165 -0.000002063 0.000000850 -0.000001579 -0.000000353 0.000001425 0.000000711 -0.000009843 -0.000007822 -0.000004179 -0.000004643 -0.000009897 0.000000292 -0.000006032 0.000000385 0.000001566 -0.000008634 -0.000001707 0.000009853 -0.000005028 0.000002615 0.000002148 -0.000004714 -0.000000059 -0.000008240 -0.000012784 0.000002613 0.000010832 0.000000106 -0.000006050 0.000007084 0.000004319 0.000002363 0.000008041 -0.000001172 0.000012275 -0.000003346 0.000002532 0.000007018 -0.000008439 -0.000012221 -0.000003329 -0.000005401 0.000000485 -0.000002851 0.000000310 0.000003553 0.000006312 0.000000413 0.000006428 -0.000001975 -0.000000611 0.000009727 -0.000000567 0.000004710 -0.000008313 0.000012791 -0.000004808 0.000005080 0.000012301 0.000009274 0.000004526 0.000005391 186.14519999999993 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247867 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30029.inp" -scrdir="/scratch/" chk=000247867-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 000247867 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000129 0.000030 0.096944 0.027663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.166094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.0711030688 192 444 192 57 57 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 36 36 36 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 0 186.14519999999993 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060192 0.000000 1.491695 3.401179 0.000000 2.467493 3.367584 1.552011 0.000000 2.495084 2.466637 1.569381 2.601847 0.000000 3.894853 3.626905 2.631135 1.546504 3.189961 0.000000 2.381949 4.745341 1.537379 2.570442 2.539897 3.193413 0.000000 3.014737 1.373259 2.588004 3.136784 1.514435 3.814529 3.910745 0.000000 5.020227 4.474514 3.982148 2.559396 4.617359 1.544511 4.575825 4.954864 0.000000 3.197662 2.435428 3.406155 4.123754 2.562117 5.078076 4.693129 1.421584 6.150620 0.000000 5.167125 2.463923 5.166039 5.231776 4.332925 5.856499 6.625696 2.819099 6.472060 2.449042 0.000000 4.363071 2.830033 4.647178 5.075396 3.847613 5.970004 6.027687 2.447465 6.816759 1.410933 1.418414 0.000000 4.974532 1.363924 4.585820 4.434550 3.720972 4.754706 6.011826 2.348826 5.325069 2.755198 1.418755 2.412610 0.000000 6.542515 3.842674 6.629975 6.566635 5.850378 7.148140 8.113520 4.337386 7.562821 3.856819 1.519257 2.570167 2.563388 0.000000 6.755595 4.702908 7.052625 6.810467 6.588929 7.540622 8.579566 5.127404 7.753828 4.570166 2.554561 3.314377 3.512977 1.552528 0.000000 2.629300 4.409201 2.156443 1.108874 3.530751 2.185426 2.772751 4.107206 2.771462 4.913491 6.069112 5.840724 5.379495 7.338811 7.394296 0.000000 2.696773 2.811712 2.179092 1.110443 2.841367 2.164501 3.512451 2.793537 2.779799 3.652368 4.371660 4.356469 3.635721 5.613042 5.757415 1.780891 0.000000 2.715431 3.316991 2.166941 3.523163 1.105735 4.166892 2.662396 2.155416 5.645239 2.721955 4.840660 4.099941 4.454408 6.345291 7.151108 4.311440 3.834519 0.000000 3.444308 2.558736 2.192881 2.843365 1.103653 2.849147 2.816943 2.140172 4.300459 3.412186 4.787922 4.561726 3.904637 6.268501 7.119985 3.849748 3.206914 1.790979 0.000000 4.244200 2.919579 2.897791 2.177162 2.866139 1.106151 3.606560 3.331152 2.173147 4.710105 5.301761 5.538055 4.081374 6.592762 7.178524 3.094117 2.489896 3.876485 2.270500 0.000000 4.211264 4.470454 2.866260 2.188845 3.517550 1.108006 2.850483 4.479092 2.177917 5.743440 6.781334 6.777330 5.694496 8.130876 8.579911 2.562342 3.089127 4.310637 3.055034 1.785162 0.000000 2.666810 5.518523 2.180597 2.753414 3.507736 3.437037 1.103824 4.749431 4.574455 5.464464 7.328511 6.740894 6.731436 8.772079 9.076578 2.499182 3.751430 3.702677 3.806180 4.126206 3.011395 0.000000 3.371883 4.864470 2.194612 2.920444 2.767663 2.976809 1.103895 4.228596 4.396759 5.225695 6.996597 6.545563 6.205757 8.493578 9.081266 3.271667 3.925093 2.949315 2.595682 3.261129 2.357052 1.795144 0.000000 2.547244 5.212995 2.174566 3.513972 2.800044 4.235908 1.103958 4.165496 5.655132 4.703471 6.885830 6.096483 6.439189 8.382903 8.906005 3.722608 4.325614 2.464389 3.231164 4.517767 3.905701 1.787351 1.792626 0.000000 0.992997 3.659533 2.032612 2.576019 2.737017 4.061467 3.256427 2.726125 5.015669 2.710720 4.423840 3.663323 4.359961 5.719308 5.820845 2.814008 2.373619 3.125639 3.721339 4.331544 4.608943 3.537722 4.156495 3.498659 0.000000 5.987132 5.047707 4.819961 3.526106 5.280952 2.202066 5.256999 5.662620 1.105543 6.946366 7.142281 7.595348 5.885008 8.190541 8.474887 3.794511 3.792067 6.286713 4.758987 2.524730 2.521393 5.300182 4.867659 6.332029 6.030639 0.000000 5.131185 5.331569 4.275960 2.823824 5.215408 2.201845 4.699261 5.646992 1.106699 6.737373 7.203251 7.440553 6.168101 8.281992 8.317346 2.579261 3.155052 6.182002 5.032493 3.103489 2.549388 4.433002 4.634187 5.793284 5.179160 1.788371 0.000000 5.164688 4.114568 4.297063 2.821212 4.793609 2.195465 5.188932 4.784869 1.106301 5.882371 5.835056 6.336022 4.719472 6.783803 6.874797 3.121372 2.584623 5.880033 4.586309 2.525348 3.102745 5.254633 5.143834 6.217906 4.943936 1.786485 1.787742 0.000000 2.933029 3.414508 3.448111 4.473156 2.770554 5.567916 4.510215 2.178219 6.751363 1.094545 3.448769 2.187051 3.849002 4.753313 5.368545 5.130606 4.187336 2.540011 3.759075 5.320863 6.088789 5.259643 5.166113 4.284815 2.633993 7.587565 7.233193 6.600963 0.000000 4.931028 3.927055 5.455754 5.972367 4.737725 6.976764 6.777997 3.444796 7.815195 2.179063 2.184068 1.097089 3.418478 2.792887 3.326414 6.643389 5.254673 4.826469 5.531119 6.600113 7.764490 7.450895 7.383885 6.728217 4.212029 8.633093 8.376896 7.315913 2.526706 0.000000 5.883643 2.087498 5.363511 4.971247 4.554106 5.022404 6.754788 3.320718 5.336543 3.852683 2.184170 3.418810 1.098216 2.780067 3.673484 5.902195 4.153532 5.364503 4.538330 4.283267 5.999457 7.437596 6.837453 7.282655 5.274652 5.747118 6.245649 4.620700 4.945918 4.344791 0.000000 7.235010 4.023369 7.126635 6.927867 6.279661 7.286034 8.595565 4.803552 7.582142 4.594904 2.158706 3.447007 2.666035 1.106647 2.181950 7.754327 5.981196 6.856540 6.520999 6.634389 8.283540 9.277223 8.855670 8.944879 6.451149 8.082140 8.381452 6.759654 5.573437 3.818138 2.443404 0.000000 7.064606 4.550902 7.241701 7.367936 6.349385 8.004242 8.674508 4.850949 8.535508 4.142975 2.161240 2.778895 3.367784 1.107416 2.180714 8.154313 6.470468 6.678964 6.811686 7.415375 8.936857 9.387464 9.076588 8.819130 6.275033 9.166417 9.260996 7.806962 4.891208 2.651335 3.679387 1.776353 0.000000 6.333918 4.964544 6.855090 6.747250 6.504619 7.677429 8.351934 5.101280 7.989362 4.311128 2.821836 3.089304 3.956729 2.205227 1.105186 7.239362 5.728124 6.967362 7.184489 7.420317 8.675719 8.800891 8.969277 8.591680 5.377501 8.810682 8.456473 7.176654 4.932287 2.842181 4.367357 3.107713 2.549733 0.000000 7.849117 5.706971 8.156121 7.882450 7.666569 8.564633 9.683732 6.189747 8.695407 5.608311 3.510266 4.293631 4.447767 2.202312 1.105155 8.451146 6.816562 8.213176 8.166894 8.179760 9.618600 10.177186 10.174394 10.005784 6.907226 9.372952 9.260093 7.767450 6.380107 4.167696 4.447282 2.522619 2.512750 1.788945 0.000000 6.542974 4.496867 6.750996 6.280233 6.451987 6.938874 8.287548 5.070699 6.973081 4.762588 2.828410 3.715048 3.387120 2.203513 1.104830 6.803062 5.185509 7.153469 6.922940 6.651601 8.014975 8.701529 8.761875 8.738768 5.601875 7.685795 7.495652 6.030921 5.626113 3.965478 3.394064 2.541777 3.105545 1.784806 1.790060 0.000000 C13H21NO 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 0 186.14519999999993 AuxInfo=1/0/N:9,15,7,6,14,12,10,4,5,13,11,8,3,2,1/CRV:6.3,7.3,10.3,11.3,12.3,14.2/rA:36ON2CCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s5;s6;s8;;s10s11;s2s11;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9233772 0.3162283 0.2710234 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= 8778 NPrTT= 43743 LenC2= 8059 LenP2D= 26366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.749746231719 -636.852727325651 -0.102981093932 -637.080770375594 -0.228043049943 -637.089192076093 -0.008421700499 -637.096327550141 -0.007135474048 -637.096970718439 -0.000643168298 -637.097042687293 -0.000071968854 -637.097045661277 -0.000002973984 -637.097167114445 -0.000121453168 -637.097167435650 -0.000000321205 -637.097167544474 -0.000000108824 -637.097167818596 -0.000000274122 -637.097167824950 -0.000000006354 -637.097167825200 -0.000000000249 -637.097167825277 -0.000000000077 -637.097167825302 -0.000000000025 -637.097167825 16 6.337468767658e+02 -3.491455058274e+03 1.215539910614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257565. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.55D+02 7.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 6.71D+01 1.70D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 1.32D-01 3.04D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 2.91D-05 5.44D-04. 48 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 3.18D-09 4.02D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 1.24D-13 3.59D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 1.29D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 485 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.100 -8.828 146.516 -9.638 -7.270 111.339 301.324 -16.355 265.449 -23.611 -33.672 191.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126S 2018-01-28T08:42:53.000+01:00 -18.74617 -13.99706 -9.95361 -9.94340 -9.93417 -9.92469 -9.92306 -9.91516 -9.91067 -9.89477 -9.89200 -9.88261 -9.88117 -9.87558 -9.87390 -0.91400 -0.86414 -0.74920 -0.72733 -0.71095 -0.68574 -0.66772 -0.62316 -0.60540 -0.57598 -0.56814 -0.53351 -0.52815 -0.49232 -0.45235 -0.45071 -0.43213 -0.41417 -0.41159 -0.39394 -0.38604 -0.38386 -0.37376 -0.35907 -0.35578 -0.34419 -0.33521 -0.33224 -0.32765 -0.32047 -0.31813 -0.31059 -0.30771 -0.30479 -0.29621 -0.27835 -0.27259 -0.26062 -0.25468 -0.22830 -0.20825 -0.20105 -0.06325 -0.04862 0.05886 0.06856 0.08837 0.08950 0.09658 0.10067 0.10472 0.10765 0.12208 0.13269 0.13521 0.14231 0.14442 0.14883 0.14955 0.15163 0.16222 0.16387 0.16901 0.17223 0.17596 0.18359 0.19157 0.19250 0.19707 0.20607 0.21537 0.21742 0.21862 0.23189 0.23522 0.23872 0.24486 0.25647 0.26440 0.26686 0.27561 0.28319 0.29148 0.29800 0.30768 0.31207 0.32033 0.32819 0.34251 0.35175 0.35459 0.35953 0.36922 0.37166 0.37561 0.39346 0.39647 0.40150 0.40956 0.41640 0.42256 0.42990 0.44402 0.45215 0.46459 0.47002 0.48594 0.49913 0.50528 0.50749 0.53697 0.55478 0.57092 0.59419 0.60151 0.61217 0.62609 0.66847 0.68300 0.70624 0.71093 0.74129 0.76716 0.77483 0.84289 0.85385 0.86479 0.88770 0.89585 0.92264 0.93729 0.94903 0.97582 0.98877 0.98973 1.00747 1.01015 1.03046 1.04556 1.07008 1.07991 1.09126 1.09719 1.10051 1.11113 1.11792 1.13052 1.14372 1.15710 1.16572 1.19289 1.21100 1.21729 1.25590 1.28301 1.32876 1.34516 1.40633 1.43838 1.46536 1.51977 1.76248 22.35725 22.47751 22.52098 22.56770 22.57999 22.60659 22.63762 22.65446 22.65780 22.66904 22.68744 22.68854 22.75206 31.55710 41.55076 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 O N 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 -0.463434 -0.017188 0.307313 -0.427241 -0.540066 -0.382432 -0.742193 0.147644 -0.697971 -0.359843 0.500104 -0.337090 -0.562820 -0.531943 -0.673292 0.210859 0.199682 0.211652 0.228103 0.236826 0.201681 0.229223 0.209787 0.229757 0.336152 0.215504 0.206772 0.213602 0.268396 0.242552 0.246556 0.212183 0.213768 0.220765 0.221785 0.224849 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 O N C C C C C C C C C C C C C -0.127282 -0.017188 0.307313 -0.016700 -0.100311 0.056075 -0.073426 0.147644 -0.062093 -0.091447 0.500104 -0.094538 -0.316264 -0.105992 -0.005894 0.00000 -1.04094235e+00 9.89555642e-02 7.26708537e-02 1.93100316e+02 -8.82751141e+00 1.46515694e+02 -9.63803722e+00 -7.26999898e+00 1.11338529e+02 -4.7079 -0.0006 -0.0006 0.0005 4.5057 13.4100 24.1851 39.2599 47.2990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4961 39.2042 47.1791 58.6447 75.4023 117.3862 139.0688 171.2562 202.9255 210.5738 216.7759 233.5777 260.9241 275.1496 322.8526 333.6494 346.1053 384.3834 393.5528 409.3398 416.4697 471.5168 490.5190 498.5613 597.9246 637.6857 712.2782 744.1032 751.4403 783.3155 795.7855 829.9350 849.1067 855.0070 865.8639 908.2682 922.5180 933.8175 958.2855 966.5483 977.9244 1008.5501 1014.1439 1048.5076 1050.1278 1063.6702 1081.6172 1104.7902 1117.5120 1140.2091 1179.5246 1218.4677 1222.5656 1236.2867 1244.4570 1253.3830 1270.4482 1286.1224 1302.9247 1304.5239 1314.6035 1323.1029 1347.4427 1361.9946 1379.5667 1387.0994 1389.8059 1390.8168 1446.5509 1459.2344 1465.2777 1470.5122 1472.7444 1473.8244 1476.4100 1477.0815 1481.1866 1485.4866 1488.8526 1552.3196 1591.5900 2960.3275 2971.9222 2981.0881 2982.6079 2985.6034 2992.8380 3009.6797 3014.1834 3037.7866 3042.1787 3071.9252 3072.1364 3077.4013 3080.3835 3084.7299 3093.9786 3095.3684 3107.6276 3121.8454 3155.8871 3529.3323 3.1055 2.8340 3.4378 4.3445 1.7010 3.0714 3.4119 3.0626 1.2352 1.1403 2.3722 1.3354 2.5774 2.6323 2.4528 2.1120 1.1407 3.2386 2.1534 3.4471 3.5353 3.0628 2.8716 3.5032 2.8373 7.0248 3.7214 1.1999 3.0818 1.1858 3.7999 2.9977 2.6686 1.5364 1.6811 1.7654 1.7529 1.4126 1.7521 2.5330 1.3562 2.3631 1.8329 2.1359 1.6671 1.9954 1.6500 1.7652 1.7588 1.3201 1.8452 2.2523 1.7907 1.6036 1.3036 1.7455 1.6164 1.2964 1.9711 1.3615 1.5954 2.1241 1.6673 1.4892 2.0344 1.2402 1.1969 1.3042 1.1054 1.0820 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