Gaussian 09 GINC-KIMIK2035 CBGUSER 000238643 EM64L-G09RevD.01 11-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 234.1466999999999 0 1 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23074.inp" -scrdir="/scratch/" chk=000238643.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 000238643 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 12 6 6 7 13 27 12 28 29 18 8 9 12 10 19 20 11 21 22 11 23 24 25 26 14 15 16 30 17 31 18 32 18 33 1.2193 1.2232 1.2224 1.4902 1.4037 1.025 1.3902 1.0111 1.0067 1.4629 1.552 1.5477 1.555 1.5357 1.102 1.1088 1.537 1.1122 1.1028 1.5407 1.1037 1.1039 1.1048 1.1037 1.4238 1.4162 1.384 1.0878 1.3868 1.0917 1.4096 1.0968 1.4082 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 13 12 12 28 2 2 3 4 4 4 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 1 1 5 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 27 27 28 29 29 3 18 18 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 7 7 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 123.5115 113.0473 115.5471 118.8557 122.0061 115.925 124.2654 117.8058 117.9288 109.0216 113.0121 109.04 105.1627 109.2381 111.24 106.1028 112.8848 109.6545 112.4868 110.1437 105.5995 106.9973 109.7234 112.3801 110.8083 111.6769 105.3004 106.8532 111.0247 111.0066 110.7668 111.2392 106.0172 107.6755 110.4303 111.026 110.8782 110.8554 106.0114 120.4116 122.5648 116.903 117.2361 123.0336 119.5851 120.0842 120.284 119.6301 119.9422 121.2145 118.8429 119.8726 120.9141 119.2131 120.0959 120.6276 119.2763 119.6985 119.8941 120.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 27 27 27 7 7 27 27 28 28 29 29 2 2 3 3 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 13 13 13 13 12 12 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 12 8 9 12 14 15 14 15 1 7 1 7 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 5 1 5 1 5 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 6 17 6 17 6 16 6 16 -174.0474 -57.4953 66.7649 -26.502 90.0501 -145.6897 166.1814 -18.2241 19.3639 -165.0416 8.4356 -175.4554 167.3513 -16.5398 0.0913 179.8765 -179.9359 -0.1507 94.0145 -29.6244 -147.0568 -27.4415 -151.0804 91.4872 -146.9212 89.4398 -27.9925 -96.5212 143.2 26.406 22.2931 -97.9857 145.2204 140.4306 20.1518 -96.6422 -132.1841 51.7978 108.7631 -67.2551 -6.8863 177.0955 22.2095 -98.6767 143.6621 146.0972 25.211 -92.4502 -96.3967 142.7171 25.0559 -8.8167 -130.005 112.7033 110.7664 -10.4219 -127.7136 -132.1796 106.6321 -10.6597 -8.3356 112.5722 -129.9618 112.7147 -126.3775 -8.9115 -129.6408 -8.733 108.733 174.4614 -5.0541 -1.2919 179.1926 -174.224 5.9981 1.2715 -178.5064 0.5342 -179.6283 -179.9471 -0.1096 -0.4997 179.6777 179.2834 -0.5391 -179.9681 0.2478 0.1916 -179.5925 179.9494 -0.2669 -0.2256 179.5581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8569 LenP2D= 28284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00287 0.00460 0.00827 0.00862 0.01280 0.01639 0.01738 0.01835 0.01848 0.01869 0.01953 0.02001 0.02019 0.02068 0.02100 0.02149 0.02169 0.02189 0.03522 0.03870 0.04004 0.04100 0.04823 0.05097 0.05213 0.05372 0.05401 0.05491 0.05908 0.07012 0.07067 0.07272 0.07399 0.08479 0.09237 0.09331 0.09856 0.11325 0.13285 0.15319 0.15508 0.15975 0.15990 0.16001 0.16010 0.16064 0.18161 0.20695 0.22001 0.22649 0.23355 0.24144 0.24419 0.24980 0.24999 0.25005 0.25798 0.26189 0.26474 0.27427 0.27934 0.28512 0.29122 0.29867 0.32402 0.32710 0.33159 0.33219 0.33256 0.33277 0.33426 0.33486 0.33945 0.34023 0.34376 0.34925 0.35040 0.35851 0.39831 0.41148 0.43524 0.43598 0.43663 0.45608 0.45845 0.46101 0.46583 0.46826 0.49152 0.70012 0.94119 0.94729 RFO step: Lambda=-5.33583121D-07. 1 2 3 0.00170640 0.00000176 0.00000000 0.00000162 0.00000097 0.00000097 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 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 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 2.39272 2.45139 2.45023 2.80734 2.63823 1.93347 2.60343 1.92639 1.92600 2.76947 2.95428 2.94707 2.94646 2.92937 2.09008 2.08652 2.94998 2.08501 2.08349 2.95410 2.09277 2.08565 2.08650 2.08636 2.70594 2.70496 2.64370 2.07293 2.64942 2.06474 2.67734 2.06575 2.67298 2.06617 2.20686 2.00699 2.01900 2.07436 2.10662 2.10058 2.15716 2.06184 2.06418 1.88104 1.97677 1.96064 1.77800 1.89388 1.96091 1.82522 1.96309 1.87620 1.99212 1.92366 1.88060 1.85516 1.87110 1.95304 1.94544 1.95797 1.88010 1.83099 1.93830 1.94261 1.92965 1.96386 1.86019 1.85734 1.92362 1.94434 1.93854 1.93443 1.86672 2.14528 2.11652 2.01966 2.07278 2.14029 2.06968 2.11325 2.08335 2.08657 2.10084 2.10320 2.07905 2.08094 2.12251 2.07972 2.09202 2.11387 2.07729 2.08554 2.08803 2.10961 -2.94802 -0.99502 1.24978 -0.15877 1.79423 -2.24415 2.90232 -0.27175 0.11517 -3.05890 0.01901 3.09817 3.09952 -0.10450 0.00079 -3.13894 -3.14007 0.00339 1.38085 -0.79028 -2.85760 -0.70339 -2.87451 1.34135 -2.77505 1.33701 -0.73032 -1.44945 2.75129 0.69354 0.56576 -1.51669 2.70874 2.58907 0.50662 -1.55113 -2.82621 0.37669 1.37910 -1.70118 -0.57312 2.62979 0.57385 -1.51125 2.70236 2.72633 0.64123 -1.42835 -1.43795 2.76013 0.69056 -0.22312 -2.32665 1.88723 1.81006 -0.29347 -2.36278 -2.36299 1.81666 -0.25265 -0.21534 1.87856 -2.33203 1.87555 -2.31374 -0.24115 -2.32993 -0.23603 1.83656 3.11309 -0.03239 0.00265 3.14035 -3.11438 0.01241 -0.00521 3.12158 0.00222 3.13804 -3.13548 0.00035 0.00288 3.14109 -3.12412 0.01409 3.13882 -0.00466 0.00285 -3.14063 -3.14136 0.00213 0.00355 -3.13615 0.00015 -0.00004 -0.00003 -0.00010 0.00003 -0.00002 -0.00001 -0.00007 0.00002 0.00021 -0.00002 0.00003 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00000 -0.00002 -0.00009 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00010 -0.00001 0.00006 0.00000 -0.00007 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 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-0.00140 -0.00062 -0.00055 -0.00091 -0.00117 0.00009 -0.00168 -0.00042 0.00003 0.00081 -0.00148 -0.00069 0.00105 0.00085 -0.00021 -0.00041 0.00029 0.00091 0.00127 0.00055 0.00117 0.00153 0.00037 0.00099 0.00135 0.00128 0.00114 0.00103 0.00116 0.00102 0.00091 0.00162 0.00148 0.00137 -0.00009 -0.00087 -0.00013 -0.00091 -0.00056 -0.00134 -0.00213 -0.00226 -0.00260 -0.00293 -0.00305 -0.00339 -0.00332 -0.00344 -0.00378 -0.00239 -0.00262 -0.00271 -0.00265 -0.00288 -0.00297 -0.00207 -0.00230 -0.00239 0.00277 0.00326 0.00304 0.00269 0.00318 0.00296 0.00295 0.00344 0.00322 0.00058 0.00049 -0.00063 -0.00072 -0.00065 -0.00056 0.00060 0.00070 0.00022 0.00030 0.00031 0.00039 -0.00018 -0.00022 -0.00027 -0.00031 0.00002 0.00022 -0.00006 0.00014 -0.00004 -0.00024 0.00000 -0.00020 2.39291 2.45132 2.45018 2.80713 2.63833 1.93342 2.60339 1.92626 1.92604 2.77014 2.95414 2.94701 2.94671 2.92952 2.09024 2.08634 2.94992 2.08492 2.08355 2.95413 2.09247 2.08573 2.08645 2.08631 2.70577 2.70501 2.64392 2.07292 2.64956 2.06473 2.67713 2.06563 2.67290 2.06604 2.20692 2.00709 2.01899 2.07443 2.10622 2.10083 2.15701 2.06198 2.06419 1.88092 1.97649 1.96061 1.77824 1.89418 1.96085 1.82539 1.96251 1.87694 1.99181 1.92415 1.88019 1.85478 1.87090 1.95297 1.94582 1.95800 1.88032 1.83125 1.93807 1.94255 1.92973 1.96337 1.86061 1.85753 1.92396 1.94415 1.93847 1.93417 1.86672 2.14553 2.11647 2.01950 2.07285 2.14027 2.06965 2.11333 2.08323 2.08662 2.10087 2.10310 2.07913 2.08078 2.12259 2.07980 2.09187 2.11391 2.07740 2.08538 2.08795 2.10986 -2.94913 -0.99607 1.24839 -0.15939 1.79367 -2.24506 2.90116 -0.27166 0.11349 -3.05932 0.01904 3.09899 3.09804 -0.10520 0.00183 -3.13809 -3.14028 0.00298 1.38114 -0.78937 -2.85633 -0.70284 -2.87334 1.34288 -2.77469 1.33799 -0.72897 -1.44816 2.75242 0.69457 0.56692 -1.51568 2.70965 2.59069 0.50809 -1.54977 -2.82630 0.37582 1.37897 -1.70209 -0.57368 2.62844 0.57172 -1.51351 2.69976 2.72340 0.63817 -1.43174 -1.44127 2.75669 0.68678 -0.22551 -2.32927 1.88452 1.80741 -0.29635 -2.36575 -2.36507 1.81436 -0.25504 -0.21257 1.88182 -2.32899 1.87823 -2.31056 -0.23818 -2.32698 -0.23259 1.83979 3.11367 -0.03190 0.00202 3.13963 -3.11503 0.01186 -0.00461 3.12228 0.00244 3.13835 -3.13517 0.00074 0.00270 3.14087 -3.12439 0.01378 3.13884 -0.00444 0.00279 -3.14049 -3.14140 0.00188 0.00354 -3.13636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000034 0.006196 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123581e-06 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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 12 6 6 7 13 27 12 28 29 18 8 9 12 10 19 20 11 21 22 11 23 24 25 26 14 15 16 30 17 31 18 32 18 33 1.2662 1.2972 1.2966 1.4856 1.3961 1.0231 1.3777 1.0194 1.0192 1.4655 1.5633 1.5595 1.5592 1.5502 1.106 1.1041 1.5611 1.1033 1.1025 1.5632 1.1074 1.1037 1.1041 1.1041 1.4319 1.4314 1.399 1.0969 1.402 1.0926 1.4168 1.0931 1.4145 1.0934 -DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 13 12 12 28 2 2 3 4 4 4 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 1 1 5 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 27 27 28 29 29 3 18 18 8 9 12 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 7 7 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 126.444 114.992 115.6802 118.8518 120.7003 120.3546 123.5963 118.1347 118.2689 107.7754 113.2608 112.3362 101.8719 108.5114 112.3516 104.5776 112.4766 107.4982 114.1403 110.2175 107.7504 106.2929 107.206 111.901 111.4653 112.1835 107.7218 104.9078 111.0564 111.3036 110.5609 112.5208 106.5811 106.4178 110.2154 111.4027 111.07 110.8349 106.9554 122.9153 121.2679 115.7179 118.7614 122.6293 118.5839 121.0804 119.3674 119.5518 120.3694 120.5048 119.1205 119.2292 121.611 119.159 119.8642 121.1157 119.0198 119.4929 119.6351 120.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 27 27 27 7 7 27 27 28 28 29 29 2 2 3 3 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 13 13 13 13 12 12 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 12 8 9 12 14 15 14 15 1 7 1 7 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 5 1 5 1 5 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 6 17 6 17 6 16 6 -168.909 -57.0107 71.6074 -9.0967 102.8016 -128.5804 166.2908 -15.5701 6.5988 -175.2622 1.0894 177.5122 177.5895 -5.9876 0.0451 -179.8479 -179.9126 0.1943 79.1168 -45.2795 -163.7286 -40.3011 -164.6974 76.8535 -158.9988 76.6049 -41.8442 -83.0472 157.6371 39.7368 32.4155 -86.9002 155.1996 148.3426 29.0269 -88.8734 -161.9302 21.583 79.0165 -97.4703 -32.8375 150.6757 32.8793 -86.5885 154.8339 156.2073 36.7395 -81.8381 -82.3885 158.1437 39.566 -12.7837 -133.3072 108.1302 103.709 -16.8145 -135.3771 -135.3895 104.0869 -14.4757 -12.338 107.6335 -133.6154 107.4608 -132.5677 -13.8166 -133.4953 -13.5238 105.2273 178.367 -1.856 0.1518 179.9287 -178.4407 0.7113 -0.2985 178.8535 0.1269 179.7965 -179.6496 0.02 0.1648 179.971 -178.9989 0.8073 179.841 -0.2673 0.1632 -179.9451 -179.9866 0.1219 0.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 234.1466999999999 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.100807 0.000000 7.152332 2.161974 0.000000 3.501538 6.312750 6.338721 0.000000 2.266184 7.845663 7.343150 2.913939 0.000000 7.058815 1.223171 1.222411 5.661340 6.996645 0.000000 2.438440 7.460341 7.142443 1.490175 2.511366 6.658036 0.000000 3.403690 8.771397 8.626091 2.477283 3.089452 8.061440 1.552011 0.000000 2.806720 7.663866 7.183597 2.533635 3.837166 6.807065 1.547723 2.461863 0.000000 4.413413 9.241946 9.187778 3.243805 4.558887 8.587891 2.467647 1.535708 2.484751 0.000000 4.095529 8.697011 8.442900 3.339710 4.892740 7.960617 2.479601 2.470657 1.536952 1.540713 0.000000 1.219346 7.687017 7.050583 2.480029 1.390186 6.757792 1.555004 2.533213 2.560718 3.763566 3.755100 0.000000 3.912766 4.953159 4.954177 1.403665 3.565109 4.262724 2.549623 3.823191 3.137711 4.457633 4.187426 3.139971 0.000000 5.323681 4.118435 4.720835 2.413903 4.709916 3.752114 3.805822 4.849142 4.357220 5.334446 5.162519 4.496881 1.423837 0.000000 3.442822 4.724095 4.126661 2.478532 3.667857 3.757100 3.023483 4.532831 3.288998 5.216859 4.649102 3.083360 1.416182 2.454375 0.000000 6.124080 2.735587 3.575554 3.685684 5.648855 2.484048 4.974795 6.152561 5.368431 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2.534354 2.590876 3.817561 3.835800 0.000000 4.372465 5.039528 5.040047 1.396092 3.303688 4.295582 2.572957 3.815125 3.186125 4.225359 4.025675 3.282155 0.000000 5.776861 4.174534 4.801107 2.433772 4.461388 3.767343 3.837329 4.829039 4.418077 5.022960 4.953430 4.636199 1.431921 0.000000 4.128536 4.808421 4.182093 2.480530 3.387568 3.774738 3.067698 4.572390 3.329996 5.077050 4.529097 3.304683 1.431402 2.461830 0.000000 6.722407 2.776181 3.654290 3.721630 5.402626 2.489887 5.026939 6.155607 5.431557 6.321222 6.060342 5.660453 2.464925 1.398984 2.839592 0.000000 5.371084 3.652789 2.780432 3.749463 4.555346 2.489707 4.464975 5.955487 4.586982 6.362843 5.716043 4.631722 2.458408 2.825729 1.402014 2.462649 0.000000 6.544479 2.371398 2.372537 4.225232 5.435021 1.465542 5.272105 6.624765 5.492520 6.892419 6.379916 5.651118 2.830042 2.429019 2.437494 1.416786 1.414481 0.000000 3.765371 8.959232 9.022287 2.638800 3.334619 8.305981 2.233694 1.106020 3.421232 2.242463 3.445752 2.947343 4.026522 4.850723 4.967512 6.223277 6.314477 6.843545 0.000000 2.796103 9.709182 9.394144 3.389304 3.559617 8.878044 2.168220 1.104141 2.760143 2.192056 2.896197 2.586318 4.677861 5.809892 5.215698 7.094335 6.615960 7.433039 1.785225 0.000000 2.396314 8.542717 7.777255 3.427510 3.928491 7.528688 2.160426 2.854847 1.103339 3.134424 2.216946 2.584008 4.059298 5.381945 3.936128 6.333333 5.158397 6.231164 3.899470 2.753144 0.000000 3.482172 6.913723 6.294512 2.702313 4.122468 5.956061 2.220448 3.388728 1.102535 3.364954 2.225357 3.104934 2.825168 3.996770 2.678588 4.792856 3.759389 4.685749 4.281873 3.828959 1.781436 0.000000 5.163091 8.540397 8.844529 2.964433 5.103655 8.026485 2.941761 2.205223 3.158724 1.107446 2.210469 4.404562 4.053414 4.548510 5.133632 5.859215 6.322702 6.626104 2.485318 3.091356 3.997999 3.791631 0.000000 4.963255 10.054432 10.091031 4.108363 5.550046 9.410666 3.414665 2.205505 3.357745 1.103679 2.232373 4.595621 5.325362 6.095264 6.156456 7.401456 7.450966 7.992485 2.749178 2.435113 3.755562 4.284719 1.772611 0.000000 4.507462 9.421954 9.064500 4.251612 5.703366 8.614993 3.332685 3.131349 2.201639 2.214465 1.104127 4.448517 5.056405 6.027501 5.404564 7.086657 6.562530 7.313308 4.160532 3.210580 2.365675 2.862705 3.016693 2.395129 0.000000 5.075773 7.978223 7.914095 3.438807 5.623044 7.312184 3.165753 3.314503 2.216697 2.211424 1.104057 4.605023 3.982268 4.661314 4.543568 5.657593 5.557569 6.041423 4.151330 3.919551 3.036359 2.394211 2.358038 2.883535 1.774553 0.000000 4.461923 6.716727 7.044115 1.023148 3.454553 6.181126 2.130290 2.467073 3.149822 2.803710 3.354594 3.303060 2.057644 2.553320 3.367168 3.948290 4.515424 4.739875 2.360875 3.535162 4.095870 3.425810 2.404349 3.807569 4.427404 3.483566 0.000000 2.563335 8.177852 7.494250 3.778182 1.019401 7.228209 3.429243 4.211989 4.612410 5.652491 5.863884 2.071846 4.189489 5.305940 4.065887 6.122274 5.084858 6.021543 4.155662 4.231533 4.582838 4.930443 6.076865 6.397561 6.515424 6.564429 4.457701 0.000000 3.232159 7.036312 6.784247 2.345902 1.019195 6.244424 2.630839 3.467703 4.046136 4.737814 5.091672 2.090570 2.787369 3.726526 3.173153 4.697983 4.271299 4.918127 3.245524 3.942430 4.441191 4.293347 4.879642 5.622716 5.962313 5.598284 2.892513 1.768621 0.000000 6.276842 4.831188 5.772174 2.655399 4.885404 4.649379 4.120256 4.782293 4.815807 4.854471 5.062790 5.078316 2.189589 1.096948 3.456090 2.161994 3.922669 3.424235 4.632363 5.841797 5.842709 4.577806 4.179166 5.854241 6.161088 4.735833 2.328390 5.774100 4.061301 0.000000 3.247301 5.768652 4.824551 2.748839 2.989903 4.644466 2.773260 4.336093 2.902187 4.980962 4.331199 2.668785 2.197836 3.459626 1.092612 3.932035 2.156478 3.422933 4.866844 4.768486 3.230217 2.344641 5.270698 5.994723 5.063664 4.557479 3.754012 3.565562 3.119176 4.370116 0.000000 7.775185 2.431636 3.978050 4.612231 6.359487 2.690137 5.987345 7.000252 6.405053 7.071642 6.890212 6.679290 3.464741 2.180660 3.932382 1.093146 3.443822 2.170591 6.982319 7.988648 7.349292 5.781287 6.481106 8.119666 7.926214 6.392737 4.662443 7.068656 5.580051 2.513088 5.024697 0.000000 5.632475 3.976469 2.434848 4.652690 5.058993 2.688405 5.146355 6.690546 5.116574 7.139703 6.355525 5.098834 3.457368 3.918743 2.178401 3.443412 1.093370 2.167190 7.125692 7.232497 5.504967 4.232600 7.209034 8.201749 7.092479 6.240763 5.494515 5.431302 4.938689 5.015677 2.498855 4.330010 0.000000 0.8673354 0.2039549 0.1885985 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8557 LenP2D= 28227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -854.579348310680 -854.613103204999 -0.033754894319 -852.056853926772 2.556249278226 -854.817364736631 -2.760510809859 -854.918282285717 -0.100917549085 -854.824967010253 0.093315275463 -855.023776296881 -0.198809286628 -855.040409515724 -0.016633218843 -855.049771685649 -0.009362169925 -855.052148447669 -0.002376762021 -855.052194142630 -0.000045694960 -855.052203067506 -0.000008924877 -855.052260634053 -0.000057566547 -855.052233183294 0.000027450759 -855.052264557994 -0.000031374700 -855.052265912043 -0.000001354048 -855.052265906591 0.000000005452 -855.052266013257 -0.000000106666 -855.052266023128 -0.000000009872 -855.052266024681 -0.000000001553 -855.052266024810 -0.000000000130 -855.052266024803 0.000000000008 -855.052266025 22 8.519911790591e+02 -4.630773477655e+03 1.606393892605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93668753e+00 1.68963968e+00 6.27240413e-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 8 8 8 7 7 7 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 -0.006098953 -0.066653583 -0.010650799 0.055958141 0.078653507 -0.016514913 0.029442177 -0.093584625 0.004411235 -0.004623880 -0.001278136 -0.006165547 0.002848793 0.004367405 -0.007789624 -0.068995920 0.012206122 0.009828370 0.009877639 0.000427579 0.006031668 -0.006824251 -0.003140635 0.006196627 0.000597912 -0.013876996 -0.001475812 -0.008746929 0.008776203 -0.003281425 -0.003990871 -0.001678532 -0.013556230 0.003036751 0.050214761 0.019483071 -0.012345938 0.012675296 0.006628928 -0.004261874 -0.003085278 0.000512064 -0.009680970 -0.005622673 0.001276524 0.014985726 0.006923774 -0.003972951 0.013876071 -0.008879997 -0.002008336 -0.011561453 0.000572402 0.002021491 0.002815817 0.001228308 0.002402038 0.002813016 -0.000470547 -0.001879109 0.001129264 0.005578468 0.002567196 0.001566881 0.001750801 0.002112893 0.001056285 0.001763683 -0.000436718 -0.000347212 0.001002493 0.000606517 0.000213216 -0.000022087 0.000057936 -0.000290562 0.000938347 -0.000807466 0.002358049 0.001111316 0.002148688 -0.001145641 -0.009055416 0.003973688 0.000496878 0.013424584 -0.002717187 -0.002997954 0.004859477 0.000500894 -0.000217524 0.000376742 0.000573248 -0.000606653 -0.002157512 0.000227589 -0.000336030 0.002654748 -0.000304549 0.093584625 0.018620483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.076359042384 -855.076846496982 -0.000487454598 -855.076843690679 0.000002806303 -855.076848228165 -0.000004537485 -855.076847164883 0.000001063282 -855.076821897035 0.000025267848 -855.076846380406 -0.000024483370 -855.076848360001 -0.000001979596 -855.076848397582 -0.000000037580 -855.076848416559 -0.000000018978 -855.076848416941 -0.000000000382 -855.076848417038 -0.000000000096 -855.076848417060 -0.000000000023 -855.076848417 13 8.510583945692e+02 -4.606728530956e+03 1.594872103205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85918 0.97302 0.85565 1.06316 1.03792 1.27795 0.35432 0.24853 0.44687 1.13275 0.85885 0.98915 0.93002 1.20426 1.03413 1.04975 0.37508 0.28024 0.37617 1.13275 0.85885 0.98942 0.92983 1.29717 0.92373 1.06704 0.42410 0.21925 0.38472 1.15913 0.83110 0.81048 0.79045 0.95024 0.96734 1.19156 0.08937 0.18323 0.50789 1.15912 0.83126 0.82635 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-142.2307 -107.0941 -100.2151 -10.0875 11.2093 3.6978 -25.7174 9.4192 16.2982 -10.0875 11.2093 3.6978 -155.9125 24.7144 39.3834 33.8054 32.4125 15.1119 14.3609 -6.1413 -9.1780 -16.8115 -6627.2152 -861.0260 -781.8753 -215.5218 572.6178 -183.5072 166.1863 244.8094 110.8231 -1204.1336 -1134.2773 -317.1984 110.2872 139.2594 -58.0634 0 -855.0768484 8.441E-9 7.107E-5 -19.1202332,7.0029249,12.1173083,-7.4997747,8.33383,2.7492403 C01 [X(C12H15N3O3)] -2.6766299 1.6489024 0.6332347 @ -0.000044376 -0.000152511 -0.000037701 0.000019845 -0.000035601 0.000061363 0.000029933 0.000053685 0.000049735 -0.000133504 -0.000049547 -0.000058719 0.000025448 -0.000026289 0.000077625 0.000146572 0.000009657 -0.000210748 -0.000009712 0.000102327 -0.000022667 -0.000007331 -0.000177740 -0.000058079 0.000033293 -0.000067245 -0.000069507 0.000051576 0.000168112 -0.000052886 -0.000018582 -0.000041286 0.000025997 0.000038892 0.000114762 0.000098828 0.000066400 0.000076057 0.000108610 -0.000124914 -0.000056718 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AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000238643 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23794.inp" -scrdir="/scratch/" chk=000238643-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 000238643 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000097 0.130610 0.030078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.267905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.7212025754 210 492 210 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 234.1466999999999 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.905165 0.000000 8.012330 2.285905 0.000000 3.690658 6.396956 6.415684 0.000000 2.323138 7.656190 7.131374 2.768394 0.000000 7.835655 1.297218 1.296604 5.690684 6.744156 0.000000 2.466518 7.569677 7.238837 1.485582 2.488648 6.712047 0.000000 3.180659 8.833330 8.708666 2.463539 3.355164 8.085147 1.563339 0.000000 2.919182 7.763346 7.242394 2.543412 3.782288 6.842242 1.559520 2.424720 0.000000 4.366261 8.972655 9.002681 3.040457 4.737439 8.315569 2.463111 1.550157 2.502021 0.000000 4.184989 8.488074 8.265450 3.207902 4.969803 7.724684 2.497002 2.468512 1.561065 1.563242 0.000000 1.266174 7.991819 7.355546 2.529556 1.377675 7.013328 1.559202 2.534354 2.590876 3.817561 3.835800 0.000000 4.372464 5.039528 5.040047 1.396091 3.303689 4.295582 2.572956 3.815125 3.186125 4.225358 4.025675 3.282155 0.000000 5.776861 4.174535 4.801107 2.433772 4.461388 3.767344 3.837328 4.829038 4.418077 5.022959 4.953430 4.636199 1.431920 0.000000 4.128536 4.808421 4.182093 2.480530 3.387568 3.774738 3.067698 4.572391 3.329996 5.077050 4.529097 3.304684 1.431402 2.461829 0.000000 6.722406 2.776181 3.654290 3.721630 5.402626 2.489888 5.026939 6.155607 5.431557 6.321222 6.060342 5.660454 2.464925 1.398984 2.839592 0.000000 5.371084 3.652789 2.780432 3.749462 4.555347 2.489707 4.464975 5.955487 4.586981 6.362843 5.716043 4.631722 2.458408 2.825729 1.402014 2.462649 0.000000 6.544479 2.371399 2.372537 4.225232 5.435021 1.465542 5.272105 6.624765 5.492519 6.892418 6.379916 5.651118 2.830041 2.429019 2.437493 1.416786 1.414480 0.000000 3.765371 8.959233 9.022288 2.638801 3.334620 8.305982 2.233694 1.106020 3.421232 2.242462 3.445751 2.947344 4.026523 4.850723 4.967512 6.223277 6.314476 6.843545 0.000000 2.796103 9.709182 9.394145 3.389304 3.559617 8.878044 2.168220 1.104141 2.760143 2.192056 2.896197 2.586317 4.677861 5.809892 5.215698 7.094335 6.615960 7.433039 1.785224 0.000000 2.396314 8.542718 7.777255 3.427510 3.928491 7.528688 2.160426 2.854846 1.103338 3.134423 2.216946 2.584008 4.059298 5.381945 3.936128 6.333333 5.158397 6.231164 3.899470 2.753144 0.000000 3.482172 6.913723 6.294513 2.702312 4.122468 5.956062 2.220448 3.388728 1.102534 3.364953 2.225356 3.104934 2.825168 3.996770 2.678588 4.792857 3.759389 4.685749 4.281873 3.828958 1.781436 0.000000 5.163090 8.540398 8.844529 2.964434 5.103655 8.026486 2.941761 2.205222 3.158724 1.107446 2.210468 4.404562 4.053414 4.548510 5.133632 5.859215 6.322701 6.626104 2.485317 3.091356 3.997998 3.791630 0.000000 4.963255 10.054433 10.091032 4.108364 5.550046 9.410667 3.414664 2.205505 3.357746 1.103680 2.232374 4.595621 5.325362 6.095264 6.156457 7.401456 7.450966 7.992485 2.749177 2.435113 3.755561 4.284718 1.772610 0.000000 4.507462 9.421955 9.064500 4.251612 5.703366 8.614993 3.332684 3.131349 2.201639 2.214465 1.104127 4.448517 5.056405 6.027501 5.404564 7.086657 6.562530 7.313308 4.160532 3.210580 2.365675 2.862704 3.016692 2.395129 0.000000 5.075773 7.978223 7.914095 3.438807 5.623044 7.312184 3.165753 3.314504 2.216697 2.211424 1.104057 4.605023 3.982267 4.661314 4.543568 5.657592 5.557568 6.041423 4.151329 3.919551 3.036359 2.394211 2.358039 2.883535 1.774553 0.000000 4.461923 6.716727 7.044115 1.023149 3.454553 6.181126 2.130290 2.467074 3.149822 2.803710 3.354594 3.303061 2.057644 2.553319 3.367168 3.948289 4.515424 4.739875 2.360876 3.535162 4.095870 3.425811 2.404349 3.807570 4.427405 3.483566 0.000000 2.563335 8.177853 7.494251 3.778181 1.019400 7.228210 3.429243 4.211988 4.612409 5.652490 5.863883 2.071845 4.189490 5.305940 4.065887 6.122274 5.084858 6.021543 4.155662 4.231532 4.582838 4.930443 6.076865 6.397560 6.515424 6.564428 4.457701 0.000000 3.232158 7.036312 6.784246 2.345901 1.019196 6.244424 2.630839 3.467703 4.046136 4.737813 5.091672 2.090571 2.787369 3.726525 3.173152 4.697983 4.271299 4.918126 3.245524 3.942430 4.441191 4.293347 4.879642 5.622716 5.962313 5.598284 2.892513 1.768621 0.000000 6.276842 4.831188 5.772175 2.655399 4.885404 4.649380 4.120256 4.782293 4.815807 4.854470 5.062789 5.078316 2.189589 1.096948 3.456091 2.161995 3.922668 3.424235 4.632362 5.841796 5.842709 4.577806 4.179166 5.854240 6.161087 4.735832 2.328389 5.774100 4.061300 0.000000 3.247301 5.768653 4.824551 2.748839 2.989903 4.644466 2.773260 4.336093 2.902186 4.980962 4.331198 2.668786 2.197837 3.459626 1.092612 3.932036 2.156478 3.422933 4.866844 4.768486 3.230217 2.344641 5.270698 5.994723 5.063664 4.557479 3.754013 3.565562 3.119176 4.370117 0.000000 7.775185 2.431637 3.978050 4.612230 6.359488 2.690138 5.987345 7.000252 6.405052 7.071641 6.890211 6.679290 3.464740 2.180660 3.932382 1.093146 3.443821 2.170591 6.982319 7.988647 7.349291 5.781287 6.481106 8.119666 7.926214 6.392737 4.662443 7.068656 5.580050 2.513088 5.024698 0.000000 5.632475 3.976469 2.434849 4.652690 5.058994 2.688406 5.146354 6.690546 5.116573 7.139702 6.355525 5.098834 3.457368 3.918743 2.178401 3.443412 1.093370 2.167189 7.125692 7.232497 5.504967 4.232600 7.209034 8.201749 7.092479 6.240762 5.494515 5.431302 4.938688 5.015677 2.498855 4.330010 0.000000 C12H15N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:10,11,14,15,16,17,8,9,13,18,12,7,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33O1O1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s7;s8;s9s10;s1s5s7;s4;s13;s13;s14;s15;s6s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8673354 0.2039549 0.1885985 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= 9591 NPrTT= 49251 LenC2= 8557 LenP2D= 28227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -854.588474213996 -854.626875982199 -0.038401768203 -852.111145023818 2.515730958381 -854.810454307711 -2.699309283893 -854.891417272268 -0.080962964557 -854.899436236710 -0.008018964442 -854.984228536780 -0.084792300070 -854.988542280344 -0.004313743564 -855.025583324796 -0.037041044452 -855.076045026073 -0.050461701277 -855.076505436070 -0.000460409997 -855.076611894654 -0.000106458584 -855.076617832224 -0.000005937570 -855.076820075149 -0.000202242925 -855.076795896329 0.000024178820 -855.076823029502 -0.000027133174 -855.076824228252 -0.000001198749 -855.076824199900 0.000000028352 -855.076824296892 -0.000000096992 -855.076824321725 -0.000000024833 -855.076824323908 -0.000000002183 -855.076824324005 -0.000000000097 -855.076824324051 -0.000000000045 -855.076824324 23 8.510584693429e+02 -4.606728703938e+03 1.594872207696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139730. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 1.08D+03 2.76D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 3.38D+02 5.63D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 1.26D+00 1.26D-01. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 1.34D-03 4.90D-03. 70 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.30D-07 5.00D-05. 11 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 4.54D-11 1.19D-06. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 1.75D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.690 1.109 139.115 4.557 20.924 124.659 554.409 -8.922 281.383 19.791 102.154 264.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2409.900S 2018-01-11T07:41:18.000+01:00 -18.78294 -18.78288 -18.74870 -14.19517 -14.05223 -14.03716 -10.01938 -9.98518 -9.97899 -9.96355 -9.93742 -9.93615 -9.93445 -9.93038 -9.92449 -9.91642 -9.90844 -9.90643 -1.09057 -0.96273 -0.93477 -0.89689 -0.84236 -0.81075 -0.77671 -0.72755 -0.70906 -0.67871 -0.66561 -0.62999 -0.59047 -0.57874 -0.55039 -0.53579 -0.52723 -0.51700 -0.50084 -0.47868 -0.47550 -0.45312 -0.45254 -0.43903 -0.42882 -0.42171 -0.40841 -0.40502 -0.39225 -0.38376 -0.38213 -0.36877 -0.36602 -0.34174 -0.33598 -0.32653 -0.32070 -0.31785 -0.31463 -0.29890 -0.28996 -0.25928 -0.24993 -0.24499 -0.24258 -0.22624 -0.22281 -0.20339 -0.12254 -0.06401 -0.04331 -0.03448 0.02500 0.04772 0.05979 0.07540 0.07584 0.07977 0.08594 0.09067 0.09814 0.10199 0.11367 0.12338 0.12723 0.13424 0.14301 0.15021 0.15333 0.16023 0.16679 0.16954 0.17954 0.18672 0.19527 0.19837 0.20914 0.21579 0.22724 0.24292 0.24859 0.25713 0.26018 0.26240 0.26397 0.27906 0.28698 0.29246 0.30288 0.30793 0.31535 0.32235 0.32463 0.32929 0.33658 0.34224 0.35194 0.35985 0.37070 0.37453 0.37796 0.39435 0.40122 0.41077 0.41348 0.42433 0.43058 0.43618 0.44254 0.44601 0.45851 0.46900 0.48314 0.48649 0.49887 0.51389 0.52802 0.54315 0.55423 0.55576 0.56323 0.58030 0.59253 0.60357 0.61494 0.62545 0.64025 0.66032 0.67945 0.69084 0.70224 0.73261 0.74660 0.74953 0.79875 0.81376 0.82240 0.83552 0.85062 0.85602 0.87737 0.89338 0.90984 0.91449 0.92598 0.93992 0.96086 0.96476 0.97938 1.00312 1.02529 1.04398 1.04559 1.07342 1.09016 1.09691 1.11867 1.13360 1.17146 1.18933 1.19876 1.20923 1.25921 1.27482 1.30817 1.35277 1.38162 1.40658 1.47787 1.49621 1.53529 1.59264 1.72560 1.76012 22.25959 22.42121 22.52593 22.53815 22.54925 22.59835 22.59990 22.61228 22.63882 22.67890 22.69586 22.75246 31.36079 31.44742 31.53854 41.46464 41.55668 41.57173 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 O O O N N N 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 -0.249123 -0.230405 -0.226888 -0.480669 -0.607131 0.017744 0.261644 -0.569200 -0.524003 -0.465726 -0.403009 0.136740 0.447709 -0.428321 -0.289398 -0.347139 -0.405400 0.384272 0.242911 0.256798 0.275984 0.242841 0.216781 0.231967 0.225473 0.223814 0.303418 0.339475 0.345793 0.230523 0.270132 0.285967 0.286425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.249123 -0.230405 -0.226888 -0.177252 0.078137 0.017744 0.261644 -0.069491 -0.005177 -0.016978 0.046278 0.136740 0.447709 -0.197797 -0.019265 -0.061172 -0.118975 0.384272 0.00000 -2.63133656e+00 -1.05771308e+00 -1.49741559e+00 2.66690008e+02 1.10865295e+00 1.39114993e+02 4.55692594e+00 2.09243013e+01 1.24659408e+02 -42.4138 -11.1339 -0.0009 -0.0008 -0.0004 4.1203 7.8909 40.8966 47.9270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.7962 40.5918 47.8081 55.4235 90.1770 99.5495 123.8224 138.8807 192.8211 199.8576 257.3008 280.6298 292.7103 335.4787 358.3335 385.5837 420.4009 438.4517 483.3295 507.2732 513.1657 569.9628 590.0963 595.9485 608.1203 617.3027 636.6871 652.6937 667.0648 715.7651 729.8296 749.5841 769.0032 788.2622 817.3684 824.6611 842.9704 845.0347 894.3920 931.6586 961.8962 977.2347 987.1212 991.8154 1003.6019 1032.3217 1041.5715 1054.7604 1081.8083 1099.3147 1110.9712 1128.4796 1182.5580 1188.3849 1205.3613 1222.3685 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