Gaussian 09 GINC-KIMIK2027 CBGUSER 000197017 EM64L-G09RevD.01 30-Oct-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 262.19809999999984 0 1 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21317.inp" -scrdir="/scratch/" chk=000197017.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 000197017 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 18 18 19 19 20 21 21 21 13 21 16 37 4 8 15 5 6 22 7 10 11 23 24 9 14 9 25 26 27 28 12 13 12 17 18 16 16 29 30 31 32 19 33 20 34 20 35 36 38 39 40 1.3784 1.4515 1.383 0.9896 1.505 1.4991 1.4951 1.5203 1.5475 1.1267 1.3986 1.4189 1.5011 1.1067 1.1122 1.5007 1.4043 1.5346 1.1115 1.1115 1.1144 1.107 1.477 1.4111 1.418 1.3973 1.4014 1.418 1.3922 1.0859 1.1033 1.0999 1.102 1.3995 1.0876 1.3994 1.0944 1.3953 1.0882 1.0878 1.0963 1.0954 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 23 5 5 9 3 3 3 9 9 25 7 7 7 8 8 27 5 5 12 6 6 12 10 10 11 1 1 10 7 7 16 3 3 3 30 30 31 2 2 13 11 11 19 12 12 20 17 17 20 18 18 19 1 1 1 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 37 8 15 15 5 6 22 6 22 22 7 10 10 11 23 24 23 24 24 9 14 14 9 25 26 25 26 26 8 27 28 27 28 28 12 13 13 12 17 17 11 18 18 10 16 16 16 29 29 30 31 32 31 32 32 13 14 14 19 33 33 20 34 34 20 35 35 19 36 36 38 39 40 39 40 40 117.811 110.899 110.8532 110.6705 109.6763 112.8589 108.8081 111.1455 108.07 107.0568 108.7838 121.6997 117.2307 121.0696 108.8854 110.6041 109.7184 111.8649 110.3441 105.3811 120.7295 120.0752 119.1541 108.6482 108.3187 113.1107 109.5748 110.1213 107.0046 111.928 108.1238 111.3481 109.2956 109.6544 106.3036 118.8765 118.7044 122.3704 118.9681 120.7698 120.2504 118.5191 122.7045 118.776 115.5763 124.9967 119.4031 119.4029 120.2189 120.3777 109.215 114.9959 108.7381 108.2126 106.8038 108.5698 117.3729 121.3041 121.3186 120.1493 120.129 119.7212 120.6252 120.1496 119.2252 119.9374 119.8503 120.2103 120.1838 119.6551 120.1609 109.387 101.6774 110.8048 111.8169 111.094 111.6864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 21 21 13 13 13 37 37 8 8 8 15 15 15 4 4 4 15 15 15 4 4 4 8 8 8 3 3 6 6 22 22 3 3 3 5 5 5 22 22 22 4 4 10 10 4 4 7 7 4 4 23 23 24 24 5 5 5 14 14 14 5 5 9 9 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 1 1 10 10 7 7 29 29 11 11 33 33 12 12 34 34 17 17 35 35 1 1 1 1 1 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 13 13 21 21 21 16 16 4 4 4 4 4 4 8 8 8 8 8 8 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 16 38 39 40 13 14 5 6 22 5 6 22 9 25 26 9 25 26 30 31 32 30 31 32 7 10 7 10 7 10 11 23 24 11 23 24 11 23 24 9 14 9 14 12 13 12 13 12 17 12 17 12 17 8 27 28 8 27 28 16 29 16 29 7 27 28 7 27 28 7 27 28 11 18 11 18 1 16 1 16 10 18 10 18 19 33 19 33 20 34 20 34 2 14 2 14 2 13 2 13 20 35 20 35 19 36 19 36 18 36 18 36 -160.4724 21.3216 -72.7533 168.8848 50.0566 -179.3523 -0.0998 45.81 165.756 -74.4786 167.7354 -72.3186 47.4468 -65.8209 175.2184 56.779 171.674 52.7133 -65.7262 58.3068 -63.542 174.5073 -179.0796 59.0716 -62.8791 -14.8838 165.0151 -135.2534 44.6456 107.7208 -72.3802 177.368 54.0614 -61.7724 -59.7583 176.9351 61.1013 56.1456 -67.161 177.0052 3.9645 -178.3904 -175.9306 1.7145 -3.5295 178.9469 176.3701 -1.1534 36.8926 -141.8664 159.4427 -19.3162 -83.5823 97.6588 -23.238 97.1978 -146.3742 159.0955 -80.4687 35.9593 -0.7601 179.4763 176.922 -2.8416 53.2125 -66.5385 177.3015 171.3811 51.6301 -64.5299 -71.1776 169.0714 52.9114 -23.266 156.9602 154.1622 -25.6116 -178.6382 -0.3251 3.9294 -177.7575 4.6803 -175.5368 -176.5541 3.2287 177.15 -2.5969 -1.5931 178.66 177.1827 -2.8895 -2.5906 177.3372 -1.3325 179.4151 -179.475 1.2726 -179.9532 -0.7301 -0.19 179.033 -0.7292 179.7816 179.0187 -0.4704 0.3124 -179.5322 -179.616 0.5394 1.3788 -178.7774 -179.1339 0.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 12236 LenP2D= 39717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00431 0.00613 0.00744 0.00827 0.00936 0.01236 0.01364 0.01467 0.01583 0.01746 0.01808 0.01828 0.01872 0.01914 0.02034 0.02078 0.02095 0.02110 0.02116 0.02128 0.02129 0.02140 0.02327 0.02787 0.03250 0.03869 0.04381 0.04499 0.05198 0.05509 0.05877 0.06145 0.06599 0.06804 0.07309 0.08528 0.08840 0.08855 0.09171 0.09444 0.10042 0.10776 0.11377 0.15236 0.15686 0.15841 0.15884 0.15974 0.15998 0.16000 0.16000 0.16006 0.16013 0.16063 0.16129 0.16289 0.16842 0.18353 0.20484 0.21105 0.22017 0.22683 0.23278 0.23947 0.24453 0.24695 0.24864 0.25625 0.26739 0.27140 0.28252 0.28489 0.29791 0.30872 0.31418 0.32118 0.32315 0.32355 0.32379 0.32433 0.32701 0.32742 0.32938 0.32961 0.33272 0.33456 0.33564 0.34198 0.34270 0.34484 0.34594 0.34942 0.35025 0.35064 0.35231 0.35409 0.36547 0.37849 0.38890 0.40677 0.41588 0.42714 0.43917 0.44667 0.44824 0.45625 0.45909 0.46133 0.46883 0.49364 0.50598 0.51707 0.63018 RFO step: Lambda=-7.09359340D-07. 1 2 3 0.00150472 0.00000375 0.00000000 0.00000168 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.66196 2.79589 2.66750 1.86922 2.81302 2.80379 2.79493 2.90046 2.92143 2.12918 2.67002 2.71576 2.86843 2.08475 2.09519 2.87152 2.67159 2.89828 2.08879 2.11857 2.09319 2.09279 2.82126 2.69733 2.70401 2.66843 2.68958 2.68827 2.65494 2.07729 2.08301 2.11652 2.08638 2.66991 2.07307 2.66648 2.06134 2.67016 2.07093 2.07097 2.08340 2.08025 2.09135 2.03497 1.91910 1.94335 1.96333 1.94070 1.96508 1.95644 1.91209 1.87927 1.87590 1.87095 2.11774 2.05813 2.10731 1.90126 1.94340 1.88340 1.91144 1.94803 1.87657 2.10526 2.08755 2.09037 1.91118 1.88984 1.94902 1.92027 1.91910 1.87389 1.93934 1.91292 1.92426 1.89146 1.92139 1.87297 2.06935 2.07235 2.14123 2.07347 2.11386 2.09552 2.05922 2.15743 2.06644 2.09413 2.09672 2.09139 2.10416 2.08535 2.09365 1.93592 1.97366 1.90288 1.88561 1.87560 1.88708 2.04771 2.13223 2.10317 2.11167 2.07763 2.09385 2.11103 2.07765 2.09449 2.08105 2.09906 2.10294 2.10010 2.08612 2.09696 1.93080 1.83147 1.92468 1.92945 1.92775 1.91763 -2.12393 1.06434 -1.13657 3.06536 1.00120 3.08365 -0.04479 0.80416 2.92627 -1.28224 2.99603 -1.16504 0.90963 -1.17652 3.01281 0.95329 2.90229 0.80843 -1.25109 1.10674 -1.01472 -3.11445 -2.98314 1.17858 -0.92114 -0.22773 2.91017 -2.39312 0.74477 1.87954 -1.26574 3.05712 0.94729 -1.10827 -1.05545 3.11791 1.06235 0.95835 -1.15148 3.07615 0.01319 -3.13166 -3.12461 0.01373 -0.01361 -3.13141 3.12431 0.00651 0.69729 -2.41650 2.82659 -0.28720 -1.38060 1.78879 -0.35417 1.73584 -2.48939 2.79069 -1.40249 0.65547 -0.01254 3.12095 3.12582 -0.02387 0.91573 -1.18702 3.05260 2.99086 0.88812 -1.15545 -1.23190 2.94854 0.90498 -0.41564 2.71073 2.70116 -0.45565 -3.12301 -0.02795 0.04342 3.13847 0.04556 -3.08162 -3.12353 0.03247 3.10310 -0.02870 -0.01035 3.14104 3.12835 -0.00717 -0.02852 3.11914 -0.00408 3.12459 -3.09907 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-0.00027 0.00009 0.00017 -0.00020 0.00017 -0.00020 2.66181 2.79582 2.66785 1.86919 2.81258 2.80355 2.79459 2.90077 2.92207 2.12919 2.67010 2.71556 2.86851 2.08470 2.09522 2.87146 2.67161 2.89854 2.08881 2.11846 2.09323 2.09282 2.82143 2.69790 2.70401 2.66849 2.68954 2.68826 2.65511 2.07723 2.08314 2.11641 2.08642 2.67005 2.07302 2.66668 2.06134 2.67017 2.07099 2.07096 2.08334 2.08030 2.09140 2.03639 1.91919 1.94367 1.96378 1.94182 1.96512 1.95663 1.91244 1.87895 1.87604 1.87051 2.11763 2.05831 2.10723 1.90117 1.94338 1.88328 1.91184 1.94805 1.87637 2.10526 2.08738 2.09053 1.91116 1.89007 1.94942 1.91999 1.91894 1.87371 1.93938 1.91277 1.92457 1.89130 1.92147 1.87283 2.06916 2.07280 2.14096 2.07310 2.11422 2.09552 2.05942 2.15708 2.06659 2.09350 2.09792 2.09080 2.10435 2.08537 2.09344 1.93601 1.97402 1.90311 1.88550 1.87511 1.88696 2.04791 2.13186 2.10335 2.11151 2.07788 2.09376 2.11097 2.07808 2.09412 2.08125 2.09902 2.10278 2.09997 2.08637 2.09684 1.93119 1.83166 1.92454 1.92907 1.92792 1.91739 -2.12835 1.06046 -1.13467 3.06741 1.00349 3.08401 -0.04486 0.80401 2.92587 -1.28284 2.99797 -1.16335 0.91113 -1.17624 3.01329 0.95361 2.90085 0.80720 -1.25248 1.10719 -1.01444 -3.11442 -2.98102 1.18053 -0.91945 -0.22775 2.90972 -2.39318 0.74429 1.88008 -1.26563 3.05672 0.94646 -1.10877 -1.05590 3.11703 1.06179 0.95768 -1.15258 3.07537 0.01351 -3.13219 -3.12385 0.01364 -0.01270 -3.13049 3.12480 0.00701 0.69813 -2.41534 2.82760 -0.28587 -1.37956 1.79015 -0.35442 1.73532 -2.48998 2.79129 -1.40215 0.65573 -0.01270 3.12122 3.12482 -0.02444 0.91560 -1.18689 3.05295 2.99083 0.88834 -1.15500 -1.23241 2.94828 0.90494 -0.41636 2.70958 2.70044 -0.45680 -3.12317 -0.02860 0.04326 3.13783 0.04531 -3.08146 -3.12409 0.03232 3.10279 -0.02948 -0.01032 3.14059 3.12906 -0.00648 -0.02823 3.11941 -0.00463 3.12446 -3.09908 0.03001 3.11933 -0.00915 -0.01456 3.14015 -0.01652 -3.14073 3.11567 -0.00854 0.00181 3.13989 3.13729 -0.00781 0.02078 -3.11727 -3.13823 0.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000040 0.009691 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.009963e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 17 17 18 18 19 19 20 21 21 21 13 21 16 37 4 8 15 5 6 22 7 10 11 23 24 9 14 9 25 26 27 28 12 13 12 17 18 16 16 29 30 31 32 19 33 20 34 20 35 36 38 39 40 1.4086 1.4795 1.4116 0.9891 1.4886 1.4837 1.479 1.5349 1.546 1.1267 1.4129 1.4371 1.5179 1.1032 1.1087 1.5195 1.4137 1.5337 1.1053 1.1211 1.1077 1.1075 1.4929 1.4274 1.4309 1.4121 1.4233 1.4226 1.4049 1.0993 1.1023 1.12 1.1041 1.4129 1.097 1.411 1.0908 1.413 1.0959 1.0959 1.1025 1.1008 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 23 5 5 9 3 3 3 9 9 25 7 7 7 8 8 27 5 5 12 6 6 12 10 10 11 1 1 10 7 7 16 3 3 3 30 30 31 2 2 13 11 11 19 12 12 20 17 17 20 18 18 19 1 1 1 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 37 8 15 15 5 6 22 6 22 22 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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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 21 21 13 13 13 37 37 8 8 8 15 15 15 4 4 4 15 15 15 4 4 4 8 8 8 3 3 6 6 22 22 3 3 3 5 5 5 22 22 22 4 4 10 10 4 4 7 7 4 4 23 23 24 24 5 5 5 14 14 14 5 5 9 9 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 1 1 10 10 7 7 29 29 11 11 33 33 12 12 34 34 17 17 35 1 1 1 1 1 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 13 13 21 21 21 16 16 4 4 4 4 4 4 8 8 8 8 8 8 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 10 16 38 39 40 13 14 5 6 22 5 6 22 9 25 26 9 25 26 30 31 32 30 31 32 7 10 7 10 7 10 11 23 24 11 23 24 11 23 24 9 14 9 14 12 13 12 13 12 17 12 17 12 17 8 27 28 8 27 28 16 29 16 29 7 27 28 7 27 28 7 27 28 11 18 11 18 1 16 1 16 10 18 10 18 19 33 19 33 20 34 20 34 2 14 2 14 2 13 2 13 20 35 20 35 19 36 19 36 18 36 18 -121.6921 60.9824 -65.1207 175.632 57.3643 176.6801 -2.5663 46.075 167.6632 -73.4668 171.6597 -66.7521 52.1179 -67.4094 172.6211 54.6193 166.2889 46.3194 -71.6823 63.4116 -58.1393 -178.4447 -170.9212 67.5279 -52.7775 -13.0481 166.7403 -137.1159 42.6724 107.6898 -72.5218 175.1603 54.276 -63.499 -60.4726 178.6431 60.8682 54.9094 -65.9749 176.2502 0.7555 -179.4311 -179.0269 0.7864 -0.7799 -179.4165 179.0098 0.3732 39.9517 -138.4555 161.9519 -16.4553 -79.1026 102.4902 -20.2924 99.4566 -142.6313 159.8946 -80.3565 37.5557 -0.7184 178.8171 179.0966 -1.3679 52.4674 -68.0112 174.9013 171.3638 50.8852 -66.2023 -70.5826 168.9388 51.8513 -23.8146 155.3133 154.765 -26.1071 -178.9351 -1.6014 2.4876 179.8213 2.6103 -176.5641 -178.9653 1.8603 177.7945 -1.6447 -0.5928 179.9681 179.2412 -0.4109 -1.6343 178.7137 -0.2339 179.0257 -177.5636 1.696 178.6992 -0.5238 -0.8341 179.9429 -0.9448 -179.9485 178.4891 -0.5145 0.1208 179.8987 179.7695 -0.4526 1.1814 -178.5952 -179.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846316 0.000000 6.139310 6.465518 0.000000 4.867948 5.690538 1.505018 0.000000 3.662284 4.171303 2.520766 1.520347 0.000000 4.982236 6.329676 2.482255 1.547502 2.483095 0.000000 4.195008 3.691345 2.866124 2.549969 1.398632 3.680886 0.000000 6.431274 6.165917 1.499149 2.473634 2.846455 3.811313 2.515378 0.000000 5.694348 4.924111 2.464456 2.965728 2.520610 4.215411 1.500736 1.534559 0.000000 2.360236 3.685555 3.805425 2.509767 1.418904 2.852262 2.453121 4.255435 3.829612 0.000000 4.154406 6.106275 3.799024 2.480270 2.883262 1.501075 4.257913 4.944643 5.170938 2.488435 0.000000 2.798260 4.923643 4.295749 2.829632 2.493787 2.515122 3.787587 5.102457 5.009706 1.477003 1.418024 0.000000 1.378437 2.393085 4.944436 3.808162 2.434697 4.202792 2.818829 5.115432 4.318189 1.411091 3.756485 2.530696 0.000000 3.738160 2.419096 4.265398 3.835367 2.428329 4.805399 1.404298 3.794528 2.505518 2.834875 5.104284 4.310308 2.449790 0.000000 7.334248 7.889711 1.495129 2.467610 3.825146 3.044250 4.308837 2.447909 3.789880 4.974486 4.352634 5.142129 6.231538 5.712962 0.000000 2.480503 1.383021 5.110763 4.308533 2.788773 5.003073 2.414571 4.910108 3.782842 2.442669 4.895701 3.815847 1.418003 1.392249 6.521960 0.000000 5.044827 7.306728 4.905320 3.705620 4.273842 2.520239 5.653413 6.158371 6.520082 3.776373 1.397268 2.441207 4.929977 6.480369 5.144088 6.172524 0.000000 2.639697 5.282718 5.653441 4.161787 3.762136 3.794754 4.958069 6.402070 6.273454 2.526269 2.426481 1.401365 3.035518 5.235758 6.410287 4.440516 2.797461 0.000000 4.942606 7.535684 6.135211 4.807355 5.116201 3.804205 6.489999 7.275879 7.531207 4.290399 2.423901 2.814793 5.194071 7.118339 6.425378 6.562813 1.399510 2.422505 0.000000 3.902586 6.640420 6.444097 4.985384 4.908708 4.297540 6.197592 7.375037 7.422931 3.803381 2.797668 2.433118 4.410859 6.586619 6.964440 5.822749 2.419617 1.399377 1.395305 0.000000 1.451460 2.563778 7.321378 6.158446 4.839704 6.266773 5.087077 7.499529 6.549753 3.667365 5.495956 4.195710 2.423582 4.286855 8.603374 2.906823 6.335062 3.940036 6.147436 5.056018 0.000000 5.092458 6.093359 2.181299 1.126738 2.141478 2.187965 3.169056 2.873629 3.596252 2.860036 2.684903 2.951171 4.152689 4.368319 2.650059 4.745600 3.721661 4.072065 4.676097 4.811819 6.467378 0.000000 6.035553 7.420843 2.690222 2.196560 3.457368 1.106686 4.577146 4.151299 4.859965 3.919998 2.171480 3.426396 5.292720 5.796349 2.674458 6.081258 2.660001 4.570826 4.041717 4.816491 7.340493 2.577224 0.000000 5.072262 6.211262 2.740997 2.189294 2.730451 1.112154 3.692589 4.033444 4.175496 3.107193 2.156592 2.994225 4.268556 4.716583 3.503314 4.943513 3.104150 4.280143 4.354040 4.826967 6.198166 3.112598 1.764810 0.000000 7.495752 7.063380 2.128449 3.425453 3.910865 4.601421 3.464940 1.111489 2.175590 5.328009 5.865478 6.145540 6.163618 4.650216 2.612855 5.862836 7.013783 7.468569 8.202304 8.395327 8.518976 3.823777 4.763758 4.722209 0.000000 6.501889 6.291981 2.188853 2.748540 3.104136 4.234958 2.868313 1.111534 2.182645 4.398864 5.164257 5.203375 5.238301 4.037678 2.791379 5.068113 6.335822 6.381885 7.343012 7.355966 7.622682 2.705682 4.553633 4.691457 1.787045 0.000000 6.099806 5.241272 2.758443 3.457117 3.074152 4.407991 2.129452 2.174150 1.114395 4.308847 5.486362 5.446491 4.750203 2.933281 4.070558 4.178771 6.805780 6.759216 7.888529 7.867247 6.844695 4.301437 5.016236 4.091572 2.451946 3.094075 0.000000 6.210963 4.997585 3.428838 3.938900 3.380634 5.274621 2.164981 2.173246 1.106980 4.582380 6.153169 5.857597 4.846038 2.686440 4.608150 4.054310 7.512918 7.035357 8.459923 8.248942 6.943918 4.397313 5.911398 5.274839 2.537643 2.470734 1.777611 0.000000 4.630066 2.671213 4.887671 4.711989 3.412945 5.751539 2.164744 4.154358 2.708196 3.920729 6.157818 5.395962 3.433421 1.085865 6.320198 2.155571 7.541521 6.302772 8.202661 7.662583 4.949581 5.247928 6.696626 5.596160 4.828881 4.407778 3.007929 2.492721 0.000000 7.420976 8.304219 2.130356 2.690066 4.160813 2.661408 4.888303 3.406280 4.585168 5.104495 3.946309 4.986723 6.444543 6.273584 1.103282 6.925004 4.503348 6.203620 5.837527 6.564485 8.719485 2.910846 1.943486 3.124034 3.632001 3.795189 4.751228 5.507827 6.980763 0.000000 7.557209 8.175221 2.198858 2.816317 4.155222 3.581031 4.674732 2.759440 4.216782 5.237927 4.652085 5.347878 6.496177 6.047653 1.099904 6.818565 5.369689 6.499758 6.536648 7.022054 8.882185 2.537363 3.208195 4.270245 2.979473 2.650070 4.725906 4.887404 6.661111 1.784815 0.000000 8.228514 8.538511 2.123269 3.415190 4.632937 3.960946 4.871762 2.698040 4.044328 5.875610 5.353951 6.149691 7.061329 6.250387 1.101961 7.201882 6.132745 7.453348 7.450876 8.023878 9.435966 3.700533 3.549582 4.210314 2.386226 3.179384 4.144469 4.755279 6.715111 1.770451 1.787761 0.000000 6.073526 8.220501 5.025737 4.073139 4.911879 2.733975 6.253542 6.403818 6.929986 4.645224 2.158919 3.428119 5.867905 7.207505 5.003029 7.037199 1.087630 3.885074 2.156588 3.403173 7.345922 4.126530 2.439457 3.244419 7.135421 6.646504 7.131929 7.964669 8.236333 4.177866 5.278485 5.907785 0.000000 2.021537 4.731068 6.279486 4.802698 4.112907 4.678583 5.110219 6.825063 6.524351 2.765548 3.424371 2.168420 2.772190 5.113901 7.152426 4.116807 3.891640 1.094380 3.408100 2.156703 3.206805 4.683907 5.533475 5.109653 7.923283 6.731346 7.066338 7.157857 6.123385 7.066611 7.196507 8.181994 4.979197 0.000000 5.921083 8.577476 7.024326 5.764441 6.176522 4.676544 7.557273 8.224391 8.556395 5.378132 3.408267 3.902870 6.257619 8.204537 7.164874 7.636437 2.158414 3.409674 1.088170 2.158462 7.055245 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0.68653 0.87180 0.91491 0.90205 0.14879 0.25267 0.18999 1.17429 0.81378 0.74951 0.39398 0.91442 0.91756 0.78747 -0.13695 -0.24883 0.19164 1.17435 0.81417 0.73000 0.63847 0.87208 0.85248 0.90038 0.15558 0.06563 0.20151 1.17422 0.81413 0.72213 0.65405 0.88578 0.88950 0.91717 0.15881 0.13622 0.20678 1.17425 0.81368 0.74414 0.49037 0.92656 0.90667 0.80595 -0.07259 -0.14041 0.23973 1.17434 0.81372 0.75500 0.39117 0.91182 0.91483 0.77625 -0.06154 -0.20361 0.13629 1.17428 0.81373 0.74903 0.46195 0.91871 0.90673 0.80706 -0.07068 -0.05997 0.15747 1.17430 0.81378 0.76144 0.33511 0.77828 0.94188 0.86026 0.03424 0.05748 0.22132 1.17424 0.81398 0.73855 0.57140 0.90657 0.93372 0.83040 0.17450 0.24570 0.29026 1.17428 0.81426 0.73495 0.69256 0.94376 0.81052 0.92831 0.23019 0.11176 0.20698 1.17433 0.81387 0.76626 0.29722 0.96246 0.75875 0.85269 -0.05137 -0.02773 0.21381 1.17433 0.81397 0.74968 0.55071 0.91932 0.92652 0.79328 0.08329 0.21145 0.25173 1.17436 0.81391 0.75517 0.54719 0.90761 0.95156 0.76668 0.03442 0.16537 0.22371 1.17438 0.81410 0.75502 0.51696 0.92393 0.92022 0.77796 0.08294 0.06707 0.20923 1.17437 0.81409 0.75175 0.52633 0.93214 0.90870 0.78767 0.16367 -0.00559 0.23287 1.17435 0.81419 0.75394 0.67393 0.95371 0.75306 0.93569 0.17428 0.08325 0.18157 0.50739 0.27917 0.51563 0.26604 0.50588 0.24673 0.51450 0.27308 0.51429 0.28907 0.50796 0.25717 0.51366 0.28116 0.51908 0.24877 0.51571 0.26252 0.51549 0.28465 0.51475 0.25324 0.52137 0.23701 0.51021 0.20221 0.52075 0.25335 0.52072 0.25184 0.48103 0.15658 0.51308 0.23751 0.51847 0.26320 0.51747 0.25859 -2.2628 -1.7710 0.0868 2.8748 -112.4944 -102.2699 -127.1656 3.1966 -1.8862 3.4292 1.4823 11.7068 -13.1890 3.1966 -1.8862 3.4292 12.8787 -83.0757 30.5589 -15.3958 -27.2205 21.6588 3.0906 -18.5479 -6.0227 -7.6407 -3727.2196 -3243.8978 -283.9971 99.4442 63.4689 206.4821 -73.0543 35.1790 -90.0627 -1127.3441 -752.3440 -682.5983 -3.5853 -4.6775 12.8399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777940 0.000000 6.239676 6.522852 0.000000 5.002727 5.771040 1.488584 0.000000 3.757187 4.236952 2.515361 1.534859 0.000000 5.102495 6.394131 2.517364 1.545953 2.487279 0.000000 4.254275 3.753046 2.861458 2.570568 1.412913 3.705856 0.000000 6.501813 6.227568 1.483701 2.454608 2.838325 3.826486 2.518021 0.000000 5.773639 5.003132 2.464344 2.985232 2.548057 4.269318 1.519545 1.533704 0.000000 2.455890 3.733656 3.824280 2.546938 1.437116 2.863384 2.477379 4.262015 3.873077 0.000000 4.303049 6.181583 3.829111 2.493367 2.898771 1.517906 4.294232 4.944652 5.227238 2.506232 0.000000 2.938275 4.983095 4.330366 2.870113 2.519125 2.538560 3.825362 5.109310 5.065275 1.492949 1.430901 0.000000 1.408649 2.420711 4.969353 3.857163 2.464778 4.226110 2.845831 5.134503 4.365164 1.427364 3.794915 2.562756 0.000000 3.739028 2.465374 4.270345 3.862372 2.443105 4.827249 1.413743 3.813861 2.537902 2.846019 5.138132 4.338140 2.454885 0.000000 7.464179 7.957748 1.479012 2.467338 3.833810 3.053158 4.312542 2.444487 3.777337 5.009156 4.374972 5.189399 6.273066 5.726028 0.000000 2.453563 1.411582 5.138402 4.360801 2.826224 5.037280 2.447900 4.942794 3.834502 2.465971 4.943425 3.854052 1.422569 1.404932 6.561960 0.000000 5.223638 7.403290 4.937287 3.715424 4.298530 2.552107 5.700258 6.150474 6.581389 3.809545 1.412074 2.462907 4.989676 6.530357 5.158898 6.239985 0.000000 2.816616 5.359040 5.703031 4.221376 3.811247 3.836896 5.017370 6.417927 6.343296 2.570419 2.451590 1.423263 3.098872 5.286727 6.478726 4.502738 2.815656 0.000000 5.152642 7.653022 6.181101 4.843791 5.164973 3.853657 6.557878 7.277790 7.607147 4.348388 2.458567 2.856532 5.281851 7.190138 6.463514 6.654156 1.412855 2.449695 0.000000 4.099866 6.738691 6.493100 5.036601 4.959317 4.347230 6.262211 7.381496 7.495025 3.856470 2.830173 2.466285 4.490565 6.649540 7.023886 5.902106 2.437772 1.411040 1.412989 0.000000 1.479521 2.931537 7.172013 6.039891 4.769430 5.960078 5.100036 7.472579 6.574382 3.570712 5.229479 4.020617 2.457503 4.393069 8.448226 3.072772 6.071418 3.881956 5.970192 4.971240 0.000000 5.251274 6.187368 2.146649 1.126713 2.159686 2.165513 3.194034 2.826587 3.596300 2.903647 2.658518 2.976071 4.219130 4.406317 2.669254 4.814085 3.671527 4.114487 4.658123 4.827185 6.464739 0.000000 6.150605 7.485904 2.755126 2.201991 3.467574 1.103202 4.612340 4.191058 4.928243 3.927797 2.154068 3.430415 5.312922 5.826819 2.716199 6.117832 2.641211 4.585510 4.041302 4.827611 7.012356 2.552504 0.000000 5.135141 6.236609 2.775597 2.161831 2.699207 1.108726 3.688117 4.055838 4.227926 3.076907 2.184750 2.997959 4.244121 4.704114 3.489869 4.934371 3.180780 4.310625 4.438559 4.888226 5.746913 3.076746 1.784024 0.000000 7.568322 7.134226 2.109965 3.396712 3.904592 4.621120 3.471075 1.105340 2.175993 5.337829 5.868777 6.154761 6.187442 4.677852 2.568603 5.902330 7.007275 7.483638 8.202042 8.399502 8.483700 3.753391 4.808336 4.767972 0.000000 6.530054 6.332302 2.164879 2.699315 3.062123 4.199833 2.862996 1.121101 2.186967 4.357489 5.089953 5.140257 5.221198 4.051131 2.828515 5.080629 6.237521 6.318372 7.247090 7.269423 7.656361 2.616444 4.544175 4.667370 1.793983 0.000000 6.223563 5.353332 2.759666 3.490502 3.130607 4.503917 2.159933 2.156410 1.107669 4.397121 5.604332 5.560999 4.838595 2.981598 4.016911 4.260320 6.941104 6.894364 8.043660 8.014992 6.820596 4.309691 5.119763 4.201473 2.433025 3.085805 0.000000 6.241055 5.055120 3.426480 3.940187 3.382872 5.309705 2.168060 2.178404 1.107455 4.591855 6.174844 5.872105 4.862026 2.710905 4.605494 4.084180 7.534157 7.056000 8.487795 8.268563 7.046428 4.370018 5.964937 5.318674 2.558193 2.472462 1.784238 0.000000 4.624674 2.716259 4.896324 4.744447 3.436941 5.787703 2.176391 4.179849 2.733432 3.945215 6.206537 5.437274 3.450301 1.099253 6.332270 2.173607 7.606752 6.365259 8.288647 7.737905 5.118187 5.288338 6.743110 5.604223 4.863837 4.439715 3.036423 2.522698 0.000000 7.631198 8.404880 2.136996 2.765438 4.222092 2.743621 4.912339 3.404407 4.570138 5.211512 4.081116 5.139900 6.544614 6.302588 1.102282 6.999662 4.650999 6.394228 6.017715 6.763840 8.538293 3.052269 2.078143 3.124198 3.566847 3.852198 4.674953 5.501166 6.995055 0.000000 7.658800 8.266666 2.177337 2.764977 4.149974 3.478434 4.714324 2.812522 4.265218 5.232242 4.538175 5.299277 6.523115 6.103795 1.120017 6.878152 5.203470 6.460001 6.396376 6.935402 8.781164 2.482536 3.095304 4.175402 3.005560 2.741878 4.734479 4.954476 6.736655 1.798338 0.000000 8.338109 8.564606 2.114508 3.413406 4.621963 4.039367 4.829562 2.626501 3.966858 5.901714 5.428410 6.213666 7.081623 6.214494 1.104064 7.203488 6.220291 7.533944 7.546211 8.114442 9.267387 3.682219 3.691394 4.295655 2.263538 3.133473 4.040429 4.674305 6.665373 1.778888 1.800730 0.000000 6.254887 8.320417 5.037810 4.055085 4.922823 2.750316 6.288189 6.376396 6.976751 4.673752 2.168247 3.451407 5.926203 7.251278 4.978804 7.102924 1.097024 3.912580 2.179010 3.434204 7.049269 4.039628 2.396590 3.330382 7.108496 6.528972 7.253240 7.975934 8.295437 4.279839 5.049892 5.982540 0.000000 2.170507 4.784265 6.319099 4.860775 4.153673 4.707884 5.157334 6.836268 6.580226 2.794282 3.439237 2.173209 2.819271 5.149944 7.222567 4.161203 3.906459 1.090816 3.436987 2.172637 3.304457 4.743862 5.543333 5.112271 7.932169 6.674253 7.179595 7.164683 6.169522 7.252117 7.185949 8.246226 5.003357 0.000000 6.144989 8.709087 7.070059 5.798852 6.229243 4.731836 7.629963 8.221604 8.634103 5.444095 3.449788 3.952410 6.357256 8.284963 7.196402 7.739440 2.181272 3.444703 1.095887 2.183770 6.887989 5.564029 4.732323 5.302392 9.103205 8.177267 9.053628 9.527854 9.383224 6.654237 7.082510 8.263760 2.513227 4.345035 0.000000 4.518628 7.240671 7.553222 6.085436 5.925290 5.442731 7.175272 8.385563 8.459088 4.739107 3.925977 3.453447 5.162641 7.438761 8.078865 6.564763 3.434350 2.171683 2.180123 1.095909 5.291567 5.814639 5.902486 5.968727 9.419554 8.212338 9.010553 9.179052 8.505767 7.828828 7.934875 9.174145 4.344960 2.496649 2.519424 0.000000 3.758700 0.989147 6.768831 6.205920 4.686652 6.968162 3.916348 6.283154 4.940733 4.442064 6.918203 5.790064 3.252450 2.511055 8.223370 1.980930 8.197070 6.266364 8.531118 7.660524 3.862645 6.648726 8.039881 6.775405 7.093990 6.405992 5.240443 4.806145 2.335511 8.756567 8.556696 8.724018 9.072441 5.720629 9.600826 8.190720 0.000000 2.133945 2.267163 7.517406 6.519301 5.117730 6.625116 5.147395 7.631070 6.556754 4.108315 6.062926 4.843196 2.792909 4.179989 8.878946 2.869881 7.020367 4.835286 7.003100 6.003428 1.102490 6.987862 7.709906 6.354075 8.598528 7.831125 6.764156 6.888801 4.697789 9.067276 9.244497 9.617404 7.981813 4.199863 7.949129 6.329085 3.084704 0.000000 2.059207 3.800176 8.066723 6.844685 5.656796 6.659152 6.099494 8.421591 7.595648 4.348273 5.733031 4.513978 3.334703 5.419612 9.279505 4.061646 6.373572 4.026217 6.028837 4.911420 1.100822 7.169798 7.664548 6.515936 9.457851 8.539827 7.884145 8.063741 6.146311 9.318284 9.549480 10.151295 7.382058 3.323721 6.841580 5.005094 4.724597 1.810888 0.000000 2.132746 3.514775 6.885296 5.815956 4.665834 5.527497 5.069206 7.342559 6.476156 3.556044 4.896090 3.906464 2.733547 4.534122 8.130462 3.402601 5.710902 3.968191 5.739928 4.950030 1.106692 6.385356 6.548142 5.149925 8.308071 7.668907 6.572382 7.077538 5.292157 8.112836 8.574864 8.926823 6.598796 3.675919 6.636990 5.389647 4.374283 1.814640 1.806876 0.000000 0.3608988 0.3271124 0.1788051 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 12228 LenP2D= 39597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.981183990646 -901.081595893081 -0.100411902435 -901.255165512153 -0.173569619072 -901.270225062755 -0.015059550602 -901.291613339829 -0.021388277074 -901.293291728432 -0.001678388604 -901.293349329429 -0.000057600997 -901.293364423561 -0.000015094131 -901.293352416231 0.000012007330 -901.293352100281 0.000000315950 -901.293352897849 -0.000000797568 -901.293352970898 -0.000000073049 -901.293352999460 -0.000000028562 -901.293353001435 -0.000000001975 -901.293353001471 -0.000000000036 -901.293353001531 -0.000000000060 -901.293353002 16 8.975603342852e+02 -5.468266553011e+03 1.985340827741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.90257597e-01 -6.96782855e-01 3.41480949e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000198313 -0.005200671 0.000450597 -0.005136478 -0.027884521 0.000642156 -0.001761925 0.000321153 0.017906210 -0.007574148 0.007030281 -0.009906859 -0.001790675 0.005553715 -0.000176678 -0.005462988 0.001089163 -0.003159528 -0.006416452 -0.002077129 0.001040521 -0.002619661 0.002052851 -0.012189453 -0.011134162 0.003044191 -0.003566774 -0.004000043 0.004951563 0.000856775 -0.004284590 0.005689592 -0.001113417 -0.007215344 -0.004340752 0.000239437 -0.007316089 0.007034946 0.004375705 0.004180663 0.007385730 0.000145129 0.000597626 -0.002426003 -0.017455301 0.003223546 0.007800609 -0.001153585 0.001410141 0.002921015 -0.000157862 0.013292990 -0.008723062 0.008095250 0.008197539 0.009623143 -0.002376789 0.006049322 -0.004068018 0.003431211 0.016467322 -0.003255088 0.003955072 -0.001120018 0.002505171 -0.002365213 0.004244922 -0.001939634 0.001590550 -0.003397002 -0.002709344 0.003112159 0.003446415 0.000107227 0.000129688 0.002977216 0.000649658 0.004243344 -0.000858893 0.002548439 0.003799169 0.000583279 -0.000919954 0.000954128 -0.006254302 -0.005415343 -0.000561143 -0.001277297 0.000887249 0.001376060 0.001326576 -0.001734762 0.010466472 -0.002183737 -0.000156471 0.000388821 -0.002552601 0.005363440 -0.001361278 -0.001210559 0.004807944 -0.001423852 0.004253450 0.003826233 -0.000005987 0.004942750 -0.001164882 0.002061358 0.000688759 0.000876142 0.000232526 0.003086039 -0.004812575 -0.003048590 0.005187816 -0.005788852 -0.003715621 -0.000391097 -0.003452395 -0.005754408 0.027884521 0.005771146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.307054057060 -901.307259082207 -0.000205025146 -901.307258791836 0.000000290371 -901.307408212247 -0.000149420412 -901.307408228233 -0.000000015985 -901.307408536744 -0.000000308511 -901.307408745667 -0.000000208923 -901.307408752265 -0.000000006598 -901.307408752602 -0.000000000337 -901.307408752676 -0.000000000075 -901.307408752666 0.000000000010 -901.307408753 11 8.967873360860e+02 -5.438128445227e+03 1.970647051660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795245 -18.771312 -13.988900 -9.964374 -9.953920 -9.929576 -9.929504 -9.918081 -9.914257 -9.910196 -9.909336 -9.906194 -9.905757 -9.904992 -9.903812 -9.897125 -9.896496 -9.894021 -9.892703 -9.892031 -9.887642 -0.974558 -0.942586 -0.844888 -0.786654 -0.766110 -0.722737 -0.706396 -0.687531 -0.666186 -0.653071 -0.637374 -0.619225 -0.598198 -0.572327 -0.558883 -0.551877 -0.525580 -0.504819 -0.492544 -0.475415 -0.454780 -0.446762 -0.440954 -0.416539 -0.414614 -0.402219 -0.398560 -0.395686 -0.389948 -0.384314 -0.376311 -0.371270 -0.367448 -0.357818 -0.348333 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57.396490 57.382682 57.392097 80.071199 105.845361 105.841738 8.967873360860D+02 PT5129.100S 2017-10-30T21:15:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.292384 -0.470299 -0.122567 -0.160434 0.051545 -0.675963 0.443106 -0.404644 -0.558791 0.111651 0.391730 0.141676 0.021923 -0.679322 -0.647559 0.239712 -0.474289 -0.339993 -0.241825 -0.285996 -0.497953 0.213441 0.218324 0.247389 0.212422 0.196641 0.234875 0.205177 0.232154 0.221772 0.199858 0.232014 0.241620 0.287585 0.225906 0.227437 0.362392 0.249407 0.218328 0.223935 0.00000 -9.92958 -9.92950 -9.91808 -9.91426 -9.91020 -9.90934 -9.90619 -9.90576 -9.90499 -9.90381 -9.89712 -9.89650 -9.89402 -9.89270 -9.89203 -9.88764 -0.97456 -0.94259 -0.84489 -0.78665 -0.76611 -0.72274 -0.70640 -0.68753 -0.66619 -0.65307 -0.63737 -0.61922 -0.59820 -0.57233 -0.55888 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-0.000298548 0.000020036 0.000066900 0.000122861 -0.000007014 -0.000000646 0.000135597 0.000047801 -0.000017496 -0.000058452 0.000029006 0.000029659 0.000101307 0.000092593 -0.000018956 0.000048393 -0.000055279 0.000009384 -0.000193749 0.000051104 0.000016599 0.000039653 -0.000001835 -0.000034168 0.000023118 0.000119579 -0.000036054 0.000144091 -0.000251293 0.000001997 -0.000075853 -0.000028100 0.000002412 0.000058095 -0.000152590 0.000028858 0.000015939 0.000112190 0.000060363 -0.000060809 0.000080415 -0.000008490 -0.000168777 -0.000123950 -0.000022605 0.000004939 -0.000047469 0.000013333 0.000111318 0.000021189 0.000048732 0.000020782 -0.000019262 0.000051760 0.000036989 0.000012855 -0.000011243 -0.000031075 -0.000026105 -0.000036471 -0.000012964 0.000008025 -0.000011618 -0.000018025 -0.000027613 0.000011038 -0.000038117 -0.000020415 -0.000028050 -0.000007105 -0.000007503 -0.000008308 -0.000029389 0.000000916 -0.000011241 0.000024387 0.000007508 0.000003853 -0.000016770 0.000038034 -0.000035187 -0.000012684 0.000019895 -0.000046023 -0.000000469 0.000039073 -0.000019659 0.000031687 -0.000015033 -0.000015038 0.000051168 0.000003570 0.000002019 0.000020786 0.000011186 0.000000569 0.000010025 0.000023580 -0.000014615 0.000024359 -0.000014453 0.000003541 0.000041619 -0.000022511 0.000011429 0.000009062 -0.000049883 -0.000035163 0.000033944 0.000022637 -0.000005638 262.19809999999984 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000197017 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15142.inp" -scrdir="/scratch/" chk=000197017-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 000197017 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000498 0.000085 0.122846 0.024539 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.464131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.3866290650 248 580 248 75 75 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 0 262.19809999999984 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777940 0.000000 6.239676 6.522852 0.000000 5.002727 5.771040 1.488584 0.000000 3.757187 4.236952 2.515361 1.534858 0.000000 5.102495 6.394131 2.517364 1.545953 2.487279 0.000000 4.254276 3.753047 2.861458 2.570567 1.412913 3.705856 0.000000 6.501814 6.227568 1.483701 2.454608 2.838325 3.826486 2.518021 0.000000 5.773640 5.003133 2.464344 2.985231 2.548056 4.269318 1.519545 1.533705 0.000000 2.455889 3.733655 3.824281 2.546938 1.437117 2.863385 2.477379 4.262015 3.873077 0.000000 4.303049 6.181583 3.829111 2.493367 2.898771 1.517906 4.294232 4.944652 5.227237 2.506232 0.000000 2.938275 4.983096 4.330366 2.870113 2.519125 2.538560 3.825361 5.109310 5.065274 1.492949 1.430901 0.000000 1.408649 2.420711 4.969354 3.857163 2.464779 4.226111 2.845831 5.134503 4.365164 1.427363 3.794915 2.562756 0.000000 3.739028 2.465374 4.270345 3.862371 2.443106 4.827250 1.413744 3.813862 2.537903 2.846019 5.138132 4.338140 2.454885 0.000000 7.464178 7.957748 1.479012 2.467337 3.833809 3.053158 4.312541 2.444486 3.777336 5.009156 4.374972 5.189398 6.273066 5.726028 0.000000 2.453563 1.411583 5.138401 4.360801 2.826224 5.037280 2.447900 4.942794 3.834501 2.465971 4.943425 3.854052 1.422569 1.404931 6.561959 0.000000 5.223638 7.403290 4.937288 3.715425 4.298530 2.552107 5.700258 6.150474 6.581390 3.809546 1.412074 2.462907 4.989676 6.530357 5.158899 6.239985 0.000000 2.816616 5.359041 5.703031 4.221377 3.811248 3.836896 5.017370 6.417927 6.343296 2.570419 2.451590 1.423263 3.098872 5.286727 6.478726 4.502738 2.815655 0.000000 5.152641 7.653022 6.181101 4.843792 5.164973 3.853657 6.557878 7.277790 7.607147 4.348388 2.458567 2.856532 5.281850 7.190138 6.463514 6.654156 1.412855 2.449695 0.000000 4.099866 6.738691 6.493100 5.036602 4.959318 4.347230 6.262212 7.381497 7.495026 3.856470 2.830173 2.466286 4.490564 6.649540 7.023887 5.902106 2.437772 1.411040 1.412989 0.000000 1.479521 2.931537 7.172013 6.039891 4.769431 5.960078 5.100036 7.472579 6.574382 3.570711 5.229479 4.020618 2.457503 4.393068 8.448226 3.072772 6.071419 3.881956 5.970191 4.971240 0.000000 5.251274 6.187368 2.146649 1.126713 2.159686 2.165514 3.194034 2.826587 3.596300 2.903648 2.658518 2.976071 4.219131 4.406317 2.669253 4.814085 3.671528 4.114487 4.658123 4.827186 6.464739 0.000000 6.150605 7.485904 2.755126 2.201992 3.467574 1.103202 4.612340 4.191058 4.928243 3.927798 2.154068 3.430415 5.312923 5.826819 2.716199 6.117832 2.641212 4.585510 4.041303 4.827611 7.012357 2.552504 0.000000 5.135141 6.236609 2.775597 2.161831 2.699207 1.108726 3.688116 4.055839 4.227926 3.076908 2.184749 2.997959 4.244121 4.704114 3.489870 4.934370 3.180781 4.310625 4.438559 4.888227 5.746912 3.076746 1.784025 0.000000 7.568322 7.134226 2.109965 3.396712 3.904591 4.621120 3.471075 1.105340 2.175993 5.337829 5.868776 6.154761 6.187443 4.677853 2.568602 5.902329 7.007275 7.483638 8.202042 8.399502 8.483700 3.753390 4.808336 4.767972 0.000000 6.530054 6.332302 2.164880 2.699315 3.062123 4.199833 2.862996 1.121101 2.186967 4.357489 5.089954 5.140257 5.221199 4.051131 2.828515 5.080629 6.237522 6.318372 7.247090 7.269424 7.656361 2.616444 4.544175 4.667371 1.793983 0.000000 6.223564 5.353332 2.759666 3.490501 3.130606 4.503917 2.159933 2.156410 1.107668 4.397121 5.604331 5.560998 4.838595 2.981599 4.016910 4.260319 6.941104 6.894364 8.043660 8.014992 6.820596 4.309690 5.119763 4.201473 2.433025 3.085804 0.000000 6.241056 5.055121 3.426480 3.940187 3.382872 5.309705 2.168060 2.178404 1.107455 4.591855 6.174844 5.872105 4.862027 2.710906 4.605493 4.084180 7.534158 7.056000 8.487795 8.268564 7.046429 4.370019 5.964938 5.318674 2.558193 2.472462 1.784238 0.000000 4.624674 2.716260 4.896324 4.744446 3.436941 5.787702 2.176391 4.179849 2.733431 3.945215 6.206537 5.437273 3.450302 1.099253 6.332269 2.173607 7.606752 6.365259 8.288647 7.737905 5.118187 5.288338 6.743109 5.604222 4.863837 4.439715 3.036423 2.522699 0.000000 7.631199 8.404881 2.136996 2.765438 4.222092 2.743621 4.912339 3.404407 4.570138 5.211513 4.081117 5.139900 6.544614 6.302589 1.102283 6.999662 4.651000 6.394228 6.017716 6.763841 8.538294 3.052269 2.078143 3.124199 3.566847 3.852199 4.674953 5.501166 6.995054 0.000000 7.658799 8.266666 2.177336 2.764977 4.149973 3.478434 4.714323 2.812522 4.265217 5.232242 4.538175 5.299276 6.523115 6.103795 1.120017 6.878151 5.203470 6.460000 6.396376 6.935402 8.781164 2.482535 3.095304 4.175402 3.005560 2.741878 4.734478 4.954476 6.736654 1.798338 0.000000 8.338109 8.564607 2.114508 3.413406 4.621962 4.039367 4.829562 2.626501 3.966858 5.901715 5.428410 6.213665 7.081623 6.214495 1.104063 7.203487 6.220291 7.533943 7.546210 8.114442 9.267387 3.682218 3.691393 4.295655 2.263539 3.133473 4.040429 4.674305 6.665373 1.778888 1.800729 0.000000 6.254887 8.320417 5.037810 4.055085 4.922822 2.750315 6.288189 6.376396 6.976750 4.673752 2.168247 3.451407 5.926203 7.251278 4.978804 7.102923 1.097024 3.912580 2.179011 3.434204 7.049269 4.039628 2.396590 3.330382 7.108495 6.528972 7.253239 7.975934 8.295437 4.279839 5.049892 5.982540 0.000000 2.170506 4.784265 6.319100 4.860776 4.153673 4.707885 5.157335 6.836269 6.580226 2.794282 3.439237 2.173209 2.819271 5.149944 7.222567 4.161203 3.906460 1.090817 3.436987 2.172637 3.304457 4.743863 5.543334 5.112271 7.932170 6.674253 7.179595 7.164684 6.169521 7.252118 7.185950 8.246226 5.003357 0.000000 6.144988 8.709087 7.070059 5.798853 6.229243 4.731836 7.629963 8.221604 8.634103 5.444095 3.449788 3.952410 6.357255 8.284962 7.196402 7.739440 2.181271 3.444702 1.095887 2.183769 6.887989 5.564029 4.732323 5.302392 9.103205 8.177268 9.053628 9.527854 9.383223 6.654238 7.082510 8.263760 2.513228 4.345034 0.000000 4.518628 7.240671 7.553222 6.085436 5.925290 5.442731 7.175272 8.385563 8.459088 4.739107 3.925977 3.453448 5.162640 7.438761 8.078864 6.564763 3.434349 2.171683 2.180123 1.095908 5.291567 5.814639 5.902485 5.968727 9.419554 8.212338 9.010553 9.179052 8.505767 7.828828 7.934874 9.174145 4.344960 2.496649 2.519423 0.000000 3.758701 0.989147 6.768831 6.205920 4.686652 6.968162 3.916349 6.283154 4.940734 4.442064 6.918203 5.790064 3.252451 2.511055 8.223370 1.980930 8.197070 6.266365 8.531118 7.660524 3.862645 6.648726 8.039882 6.775404 7.093990 6.405992 5.240443 4.806146 2.335511 8.756568 8.556696 8.724018 9.072441 5.720629 9.600826 8.190721 0.000000 2.133945 2.267163 7.517407 6.519301 5.117731 6.625117 5.147396 7.631070 6.556754 4.108315 6.062927 4.843197 2.792910 4.179989 8.878947 2.869881 7.020368 4.835286 7.003100 6.003428 1.102491 6.987863 7.709906 6.354076 8.598528 7.831125 6.764156 6.888802 4.697789 9.067277 9.244497 9.617404 7.981813 4.199862 7.949129 6.329085 3.084704 0.000000 2.059207 3.800176 8.066723 6.844685 5.656797 6.659152 6.099495 8.421591 7.595648 4.348273 5.733031 4.513978 3.334703 5.419612 9.279505 4.061646 6.373572 4.026218 6.028837 4.911419 1.100823 7.169798 7.664548 6.515936 9.457851 8.539827 7.884145 8.063741 6.146311 9.318285 9.549480 10.151295 7.382058 3.323721 6.841580 5.005094 4.724597 1.810888 0.000000 2.132745 3.514774 6.885296 5.815956 4.665835 5.527497 5.069206 7.342559 6.476156 3.556043 4.896090 3.906464 2.733547 4.534121 8.130462 3.402600 5.710902 3.968191 5.739928 4.950030 1.106692 6.385356 6.548142 5.149925 8.308070 7.668907 6.572382 7.077539 5.292156 8.112836 8.574864 8.926823 6.598796 3.675918 6.636990 5.389648 4.374283 1.814640 1.806876 0.000000 C18H19NO2 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 0 262.19809999999984 AuxInfo=1/0/N:15,21,19,20,17,18,9,8,6,14,11,7,12,4,16,5,10,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s1s10;s7;s3;s2s13s14;s11;s12;s17;s18s19;s1;s4;s6;s6;s8;s8;s9;s9;s14;s15;s15;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608988 0.3271123 0.1788051 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= 13530 NPrTT= 69133 LenC2= 12228 LenP2D= 39597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -901.015500707709 -901.108212009046 -0.092711301337 -901.273645566333 -0.165433557287 -901.292369870350 -0.018724304017 -901.305586003474 -0.013216133124 -901.307130888971 -0.001544885497 -901.307188403477 -0.000057514506 -901.307199999340 -0.000011595863 -901.307371926414 -0.000171927074 -901.307375181616 -0.000003255202 -901.307372534635 0.000002646981 -901.307376633240 -0.000004098605 -901.307376708481 -0.000000075242 -901.307376711251 -0.000000002770 -901.307376711387 -0.000000000135 -901.307376711390 -0.000000000004 -901.307376711377 0.000000000013 -901.307376711 17 8.967875167300e+02 -5.438128685309e+03 1.970647162802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.96D+02 1.47D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.57D+02 2.05D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.07D-01 7.97D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.65D-04 1.08D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.73D-08 1.12D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.60D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.10D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.735 -12.000 271.641 9.501 1.702 115.579 448.081 -18.113 511.947 41.762 6.384 205.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5930.600S 2017-10-30T21:40:42.000+01:00 -18.79524 -18.77131 -13.98891 -9.96438 -9.95392 -9.92957 -9.92950 -9.91808 -9.91426 -9.91018 -9.90933 -9.90619 -9.90575 -9.90499 -9.90382 -9.89713 -9.89649 -9.89402 -9.89270 -9.89204 -9.88764 -0.97455 -0.94258 -0.84489 -0.78665 -0.76611 -0.72274 -0.70639 -0.68753 -0.66619 -0.65307 -0.63737 -0.61922 -0.59820 -0.57232 -0.55888 -0.55188 -0.52558 -0.50482 -0.49254 -0.47541 -0.45478 -0.44676 -0.44095 -0.41654 -0.41461 -0.40222 -0.39856 -0.39568 -0.38995 -0.38431 -0.37631 -0.37127 -0.36745 -0.35782 -0.34834 -0.34339 -0.33950 -0.33227 -0.32805 -0.32020 -0.31652 -0.31047 -0.30771 -0.30062 -0.28487 -0.27504 -0.27214 -0.26613 -0.23709 -0.22060 -0.20851 -0.18697 -0.18287 -0.16342 -0.05701 -0.02609 -0.01788 0.00155 0.02423 0.05526 0.08074 0.08453 0.09231 0.09579 0.10475 0.11260 0.11987 0.12256 0.13088 0.13291 0.14041 0.14166 0.14544 0.15020 0.15881 0.16264 0.16513 0.17013 0.17614 0.17689 0.18868 0.18979 0.19581 0.19785 0.19862 0.20563 0.21558 0.21862 0.22218 0.23119 0.23700 0.24340 0.24678 0.26036 0.26170 0.26798 0.26978 0.27621 0.28628 0.28947 0.29562 0.30329 0.30968 0.31425 0.31778 0.32615 0.33415 0.33896 0.34315 0.35286 0.35552 0.35989 0.36420 0.37204 0.37563 0.38137 0.38376 0.39411 0.39654 0.39925 0.40082 0.40584 0.41201 0.42785 0.42917 0.43593 0.44302 0.45038 0.45476 0.46342 0.47494 0.48514 0.49137 0.49972 0.50701 0.51312 0.53292 0.54990 0.55837 0.56018 0.57798 0.59284 0.60124 0.60274 0.61179 0.61782 0.63170 0.63619 0.65551 0.66438 0.67419 0.68894 0.71480 0.73175 0.73787 0.75304 0.76462 0.79828 0.81490 0.83271 0.85999 0.86104 0.88219 0.88935 0.90214 0.90477 0.92415 0.93096 0.94323 0.95921 0.96591 0.97525 0.98905 0.99354 1.00907 1.01750 1.03274 1.05380 1.06239 1.07538 1.08639 1.09929 1.12422 1.13066 1.13806 1.14743 1.15590 1.16934 1.18366 1.19284 1.20465 1.22639 1.24937 1.26214 1.26798 1.28789 1.30961 1.35820 1.36698 1.38619 1.41832 1.47851 1.50071 1.63930 1.74228 1.76253 22.29717 22.46331 22.53552 22.54266 22.56027 22.59288 22.59790 22.61652 22.64574 22.65743 22.68060 22.70043 22.70901 22.73558 22.73982 22.75999 22.80755 22.84488 31.57097 41.52271 41.57203 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.305869 -0.447221 -0.112463 -0.145465 0.052755 -0.676496 0.430152 -0.400855 -0.548152 0.120775 0.373285 0.133313 0.021750 -0.643289 -0.641909 0.210241 -0.461208 -0.359372 -0.243884 -0.264660 -0.519285 0.206259 0.221610 0.244283 0.213019 0.193034 0.235285 0.207280 0.224472 0.228679 0.189356 0.224802 0.234153 0.294285 0.224040 0.224926 0.358082 0.261984 0.226985 0.215321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.305869 -0.089139 -0.112463 0.060794 0.052755 -0.210603 0.430152 0.005199 -0.105587 0.120775 0.373285 0.133313 0.021750 -0.418816 0.000928 0.210241 -0.227055 -0.065087 -0.019844 -0.039734 0.185005 0.00000 7.25157914e-01 -7.27380367e-01 2.64957360e-01 2.48735049e+02 -1.19996329e+01 2.71641104e+02 9.50139300e+00 1.70215682e+00 1.15578755e+02 -9.3622 -5.9343 -0.0010 -0.0007 -0.0006 0.9380 43.6244 61.2003 76.2884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5959 61.1951 76.2847 78.9861 104.1468 152.5734 156.9830 170.9272 197.8875 224.5446 231.9592 241.3553 273.4262 284.7134 311.6298 322.8607 333.9254 342.1247 363.9037 381.7003 397.4813 427.3343 449.2854 453.4447 481.5338 506.6099 533.4849 546.0729 585.3775 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