Gaussian 09 GINC-KIMIK2032 CBGUSER 000103452 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28863.inp" -scrdir="/scratch/" chk=000103452.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 17 18 18 18 19 19 19 16 18 12 36 12 16 6 8 7 12 20 10 11 9 13 16 21 22 14 23 15 24 25 26 27 17 28 17 29 30 19 31 32 33 34 35 1.3653 1.4312 1.3589 0.981 1.223 1.2235 1.4536 1.2894 1.5103 1.5124 1.0951 1.3856 1.3858 1.5166 1.5103 1.5077 1.0944 1.0959 1.395 1.0859 1.3948 1.0863 1.0936 1.0907 1.0957 1.3948 1.0862 1.3948 1.0861 1.0861 1.5138 1.0958 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 6 5 5 5 7 7 12 6 6 10 5 5 9 8 8 8 16 16 21 7 7 14 7 7 15 2 2 3 8 8 8 25 25 26 10 10 17 11 11 17 1 1 4 14 14 15 1 1 1 19 19 31 18 18 18 33 33 34 1 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 36 8 7 12 20 12 20 20 10 11 11 9 13 13 16 21 22 21 22 22 14 23 23 15 24 24 3 6 6 25 26 27 26 27 27 17 28 28 17 29 29 4 9 9 15 30 30 19 31 32 31 32 32 33 34 35 34 35 35 115.4729 111.8604 119.2533 111.6986 107.1583 111.762 112.6067 105.547 108.0832 119.3431 119.3282 121.3287 125.5134 117.6661 116.7962 113.6468 109.3809 107.3953 109.2552 108.1227 108.9295 119.3271 122.1709 118.4959 119.3355 121.3951 119.2693 123.2412 110.8306 125.914 110.3747 113.1093 109.1245 111.3217 106.7291 105.8628 120.0053 120.0127 119.9816 120.0012 120.007 119.9918 126.0269 109.0882 124.8848 120.0022 119.999 119.9988 109.0152 109.4592 109.4618 109.7442 109.7481 109.398 110.9591 110.6013 110.6042 108.8488 108.8438 106.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 36 36 8 8 8 6 6 5 5 12 12 20 20 5 5 7 7 20 20 6 6 11 11 6 6 10 10 5 5 5 13 13 13 5 5 5 9 9 9 8 8 21 21 22 22 7 7 23 23 7 7 24 24 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 12 12 6 6 6 8 8 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 9 19 31 32 3 6 7 12 20 9 13 10 11 10 11 10 11 2 3 2 3 2 3 14 23 14 23 15 24 15 24 16 21 22 16 21 22 25 26 27 25 26 27 1 4 1 4 1 4 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 35 -0.0037 179.9004 -179.9945 -59.9463 59.9509 -0.5037 -179.2032 151.6313 -84.5994 33.6323 -178.1475 -0.0033 30.627 -149.3561 -90.0122 90.0047 152.2874 -27.6957 173.4939 -5.1631 -63.2957 118.0474 52.8968 -125.7602 -179.988 0.925 -0.0052 -179.0923 179.9999 -0.0342 0.0172 179.9831 -89.2468 148.3645 30.2923 92.5946 -29.7942 -147.8664 -72.1306 53.3336 170.883 106.1771 -128.3587 -10.8093 176.9169 -3.1777 -60.625 119.2805 57.7925 -122.3021 -0.0107 -179.7888 179.11 -0.6681 -0.0132 179.9666 -179.9798 -0.0001 0.0145 -179.939 179.7926 -0.1609 -0.0025 179.951 -179.9822 -0.0287 179.9994 -59.0978 59.1009 60.1272 -178.97 -60.7713 -60.1229 60.7799 178.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9375 LenP2D= 29860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.23D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00069 0.00166 0.00234 0.00442 0.00525 0.00764 0.01151 0.01651 0.02066 0.02152 0.02158 0.02158 0.02166 0.02180 0.02204 0.02227 0.02233 0.02296 0.02472 0.04002 0.04316 0.04530 0.04976 0.05490 0.05610 0.05672 0.05818 0.06329 0.06528 0.06757 0.07040 0.07603 0.07725 0.09735 0.11215 0.13336 0.13512 0.14912 0.15484 0.15858 0.15951 0.15979 0.15986 0.16001 0.16020 0.16046 0.16097 0.16229 0.17176 0.18281 0.18519 0.19903 0.21573 0.21979 0.22035 0.22386 0.23378 0.23795 0.23988 0.24636 0.25790 0.26007 0.26582 0.27500 0.30402 0.30722 0.30943 0.31109 0.31948 0.33645 0.33875 0.34088 0.34124 0.34156 0.34220 0.34244 0.34284 0.34394 0.34495 0.34536 0.35124 0.35255 0.35261 0.35267 0.35302 0.35685 0.35815 0.38433 0.42439 0.43010 0.43145 0.45959 0.46729 0.47326 0.48082 0.51061 0.51329 0.52741 0.75379 0.90501 0.93387 RFO step: Lambda=-8.00757721D-09. 1 2 0.00079429 0.00000030 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.62623 2.83452 2.65853 1.88253 2.35231 2.37112 2.80439 2.46498 2.90879 2.91364 2.09506 2.67349 2.67600 2.89530 2.87142 2.88803 2.09343 2.07674 2.67008 2.06641 2.66950 2.07237 2.08159 2.08954 2.09244 2.67292 2.07106 2.67340 2.07086 2.07109 2.88089 2.08822 2.08739 2.08869 2.08464 2.08515 2.02583 1.90670 2.09984 1.92830 1.93144 1.96767 1.88490 1.89341 1.85482 2.10096 2.09240 2.08945 2.02000 2.24058 2.02260 1.95739 1.90907 1.90332 1.87260 1.91063 1.91033 2.09383 2.06800 2.12116 2.09851 2.08990 2.09475 2.13803 1.91494 2.23015 1.98303 1.90223 1.91738 1.90613 1.89355 1.85733 2.10046 2.08947 2.09326 2.09537 2.09173 2.09608 2.15109 1.93028 2.20181 2.08874 2.09798 2.09646 1.86129 1.88868 1.88393 1.96924 1.96774 1.88959 1.91513 1.93470 1.93796 1.89113 1.89116 1.89256 0.02093 -3.12490 3.13539 -1.02466 1.01666 -0.06624 3.06353 2.91882 -1.27760 0.79703 -3.13919 0.00080 0.43518 -2.73607 -1.67946 1.43248 2.60030 -0.57095 2.65301 -0.50120 -1.51749 1.61149 0.51125 -2.64296 3.11505 -0.04775 0.00306 3.12344 -3.11679 0.01743 -0.00466 3.12957 -1.93339 2.27445 0.18582 1.20961 -0.86574 -2.95438 0.05993 2.18971 -2.06476 -3.08328 -0.95349 1.07522 2.19150 -0.95448 -1.99499 1.14221 0.07650 -3.06949 -0.00081 3.13913 -3.12053 0.01941 0.00399 -3.13596 -3.13021 0.01302 0.00013 3.13982 -3.13981 -0.00012 -0.00171 -3.14140 3.13823 -0.00146 -3.13694 -1.04883 1.05605 1.07503 -3.12005 -1.01517 -1.07238 1.01573 3.12060 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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2.90882 2.91362 2.09506 2.67347 2.67603 2.89525 2.87140 2.88799 2.09343 2.07674 2.67009 2.06641 2.66949 2.07237 2.08157 2.08955 2.09244 2.67291 2.07106 2.67341 2.07086 2.07110 2.88087 2.08822 2.08740 2.08870 2.08463 2.08514 2.02585 1.90671 2.09982 1.92832 1.93154 1.96756 1.88484 1.89345 1.85483 2.10098 2.09238 2.08944 2.02001 2.24057 2.02261 1.95738 1.90910 1.90331 1.87253 1.91068 1.91034 2.09384 2.06797 2.12117 2.09851 2.08989 2.09476 2.13805 1.91495 2.23012 1.98305 1.90219 1.91740 1.90616 1.89353 1.85733 2.10046 2.08947 2.09325 2.09537 2.09174 2.09607 2.15111 1.93030 2.20177 2.08874 2.09798 2.09646 1.86130 1.88868 1.88394 1.96927 1.96771 1.88957 1.91513 1.93471 1.93796 1.89113 1.89115 1.89256 0.02085 -3.12504 3.13585 -1.02417 1.01714 -0.06628 3.06348 2.91937 -1.27705 0.79759 -3.13907 0.00096 0.43505 -2.73627 -1.67969 1.43218 2.60007 -0.57124 2.65294 -0.50128 -1.51752 1.61145 0.51124 -2.64298 3.11498 -0.04780 0.00306 3.12346 -3.11674 0.01749 -0.00467 3.12956 -1.93334 2.27457 0.18591 1.20962 -0.86565 -2.95432 0.05965 2.18945 -2.06504 -3.08351 -0.95371 1.07498 2.19180 -0.95425 -1.99472 1.14243 0.07678 -3.06927 -0.00081 3.13915 -3.12054 0.01942 0.00401 -3.13595 -3.13020 0.01303 0.00013 3.13984 -3.13982 -0.00012 -0.00173 -3.14143 3.13823 -0.00148 -3.13723 -1.04911 1.05577 1.07471 -3.12036 -1.01548 -1.07268 1.01544 3.12032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003022 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 17 18 18 18 19 19 19 16 18 12 36 12 16 6 8 7 12 20 10 11 9 13 16 21 22 14 23 15 24 25 26 27 17 28 17 29 30 19 31 32 33 34 35 1.3897 1.5 1.4068 0.9962 1.2448 1.2547 1.484 1.3044 1.5393 1.5418 1.1087 1.4147 1.4161 1.5321 1.5195 1.5283 1.1078 1.099 1.4129 1.0935 1.4126 1.0967 1.1015 1.1057 1.1073 1.4144 1.096 1.4147 1.0959 1.096 1.5245 1.105 1.1046 1.1053 1.1031 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 6 5 5 5 7 7 12 6 6 10 5 5 9 8 8 8 16 16 21 7 7 14 7 7 15 2 2 3 8 8 8 25 25 26 10 10 17 11 11 17 1 1 4 14 14 15 1 1 1 19 19 31 18 18 18 33 33 34 1 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 36 8 7 12 20 12 20 20 10 11 11 9 13 13 16 21 22 21 22 22 14 23 23 15 24 24 3 6 6 25 26 27 26 27 27 17 28 28 17 29 29 4 9 9 15 30 30 19 31 32 31 32 32 33 34 35 34 35 35 116.0715 109.2459 120.312 110.4837 110.6634 112.7391 107.997 108.4843 106.2732 120.3761 119.8855 119.7167 115.7374 128.3759 115.8867 112.1504 109.3816 109.052 107.2919 109.4709 109.4537 119.9677 118.4875 121.5333 120.236 119.7426 120.0201 122.5002 109.7179 127.7779 113.6194 108.9897 109.8578 109.2132 108.4923 106.4173 120.3473 119.7178 119.9348 120.0559 119.8475 120.0965 123.2484 110.5968 126.1544 119.676 120.2056 120.1183 106.6443 108.2133 107.9413 112.8289 112.7431 108.2656 109.7288 110.85 111.0372 108.3538 108.3553 108.4356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 36 36 8 8 8 6 6 5 5 12 12 20 20 5 5 7 7 20 20 6 6 11 11 6 6 10 10 5 5 5 13 13 13 5 5 5 9 9 9 8 8 21 21 22 22 7 7 23 23 7 7 24 24 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 12 12 6 6 6 8 8 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 9 19 31 32 3 6 7 12 20 9 13 10 11 10 11 10 11 2 3 2 3 2 3 14 23 14 23 15 24 15 24 16 21 22 16 21 22 25 26 27 25 26 27 1 4 1 4 1 4 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 1.1994 -179.0433 179.6448 -58.709 58.2502 -3.7955 175.5275 167.2358 -73.2011 45.6664 -179.8622 0.0457 24.934 -156.765 -96.226 82.075 148.9862 -32.7128 152.0061 -28.7164 -86.9457 92.3318 29.2922 -151.4302 178.4791 -2.736 0.1753 178.9602 -178.579 0.9987 -0.2668 179.3109 -110.775 130.3164 10.6464 69.3053 -49.6033 -169.2733 3.4335 125.4613 -118.302 -176.6588 -54.631 61.6058 125.5636 -54.6879 -114.3046 65.444 4.3829 -175.8686 -0.0463 179.8589 -178.7933 1.112 0.2287 -179.6773 -179.3479 0.7462 0.0073 179.8982 -179.8977 -0.0069 -0.0982 -179.9892 179.8075 -0.0835 -179.7331 -60.0934 60.5071 61.5948 -178.7654 -58.1649 -61.4428 58.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.472901 0.000000 5.590010 2.272507 0.000000 2.307828 5.575840 3.526696 0.000000 4.520768 3.595252 2.690373 3.466635 0.000000 5.879532 2.365538 2.439857 4.521178 1.453626 0.000000 6.936706 2.932990 3.481618 5.752567 2.453050 1.510306 0.000000 3.706927 4.246703 3.171853 2.842851 1.289433 2.368027 3.604701 0.000000 2.341732 5.694047 4.278184 2.424943 2.496959 3.815891 4.897586 1.516634 0.000000 6.876176 3.954962 3.966087 5.883734 2.812608 2.500415 1.385642 4.080957 5.088247 0.000000 8.187031 3.187184 4.466824 6.988026 3.677748 2.500379 1.385823 4.676011 6.037161 2.416065 0.000000 6.170154 1.358917 1.222962 4.330664 2.386962 1.512415 2.514864 3.073821 4.451564 3.329540 3.329408 0.000000 4.593951 4.005100 3.445445 3.539740 2.398349 2.701926 4.109882 1.510295 2.578067 4.972986 4.854302 3.172002 0.000000 8.108298 4.936109 5.232150 7.228533 4.178972 3.782213 2.399877 5.424287 6.367314 1.394968 2.789633 4.556492 6.287635 0.000000 9.245951 4.345161 5.621011 8.152478 4.803959 3.782120 2.399984 5.884965 7.148321 2.789811 1.394791 4.556238 6.194136 2.415854 0.000000 1.365310 6.117290 4.262833 1.223510 3.348173 4.626281 5.781723 2.531364 1.507735 5.857965 7.017470 4.826865 3.427264 7.167374 8.142359 0.000000 9.211193 5.097407 5.941960 8.256652 5.004687 4.281456 2.771150 6.197707 7.290137 2.416059 2.415849 5.059382 6.808237 1.394783 1.394775 8.207379 0.000000 1.431248 8.259185 6.189300 2.717394 5.626159 6.925528 8.003970 4.892053 3.674526 7.880263 9.295001 6.972504 5.695507 9.105990 10.354417 2.365035 10.270097 0.000000 2.398318 9.701225 7.661518 4.206773 6.857678 8.223390 9.228079 6.102654 4.723468 9.018885 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7.484597 6.807480 8.545349 10.345195 3.718556 9.897471 1.524502 0.000000 6.102611 2.417373 3.283029 5.554660 2.168718 1.108657 2.163456 2.704401 4.172355 3.403989 2.679853 2.136434 2.819497 4.575976 4.068316 5.195270 4.844935 7.302676 8.282397 0.000000 3.074033 6.266020 5.434795 2.828977 3.184922 4.480597 5.565881 2.168210 1.107793 5.741001 6.743162 5.266548 2.771090 7.024319 7.864311 2.137592 7.990116 4.387065 5.428521 4.613139 0.000000 2.399795 6.020521 4.789023 3.337108 2.469591 3.950516 4.688521 2.157402 1.098964 4.470985 6.018736 4.780842 3.501772 5.673277 6.958255 2.159402 6.814703 3.898571 4.586997 4.470916 1.801622 0.000000 5.022107 4.684629 3.651640 5.939227 2.444456 2.739886 2.161715 3.660781 4.193811 1.093497 3.429337 3.509135 4.974230 2.192775 3.921892 5.007516 3.452628 6.181169 6.497755 3.709480 5.078893 3.622016 0.000000 8.167407 2.912656 4.404635 7.886589 4.132492 2.753848 2.179168 5.047910 6.436623 3.440830 1.096653 3.277305 5.272906 3.919127 2.179064 7.457041 3.443001 9.334143 10.126636 2.477090 6.948975 6.488907 4.330353 0.000000 5.378119 3.015660 3.401775 4.050163 2.771329 2.633604 4.141161 2.205317 3.551289 5.144969 4.843850 2.742066 1.101528 6.482084 6.247042 4.154951 6.954421 6.369467 7.637449 2.231672 3.815926 4.348435 5.062610 4.532139 0.000000 4.169473 4.373509 3.856097 2.384257 3.257410 3.797205 5.312574 2.150567 2.796084 5.989755 6.287448 3.749973 1.105737 7.398691 7.642375 2.832623 8.128813 4.963420 6.366964 3.768894 3.013941 3.826652 5.583042 6.156354 1.799352 0.000000 4.960374 4.758663 4.817852 3.589642 3.234101 3.732865 5.140102 2.162853 2.862882 5.928076 5.962382 4.285024 1.107272 7.272179 7.300658 3.638887 7.876295 6.055508 7.351003 3.327594 2.601857 3.787532 5.662330 5.755602 1.792522 1.772226 0.000000 7.297405 6.279474 5.631675 8.443916 4.860218 4.737741 3.439819 6.120505 6.623045 2.175511 3.918464 5.425914 7.372075 1.095959 3.439848 7.468011 2.179201 8.369259 8.379089 5.528378 7.423113 5.906101 2.528280 5.015082 7.313927 8.056626 7.992451 0.000000 9.729609 5.089435 6.149878 9.901811 5.881830 4.734081 3.443950 7.024389 8.215704 3.924597 2.176545 5.275394 7.558839 3.440800 1.095851 9.281677 2.181076 10.906620 11.428589 4.769021 8.791646 7.981410 5.017668 2.506729 6.938699 8.449127 8.036056 4.347655 0.000000 9.382335 6.436801 6.634441 10.134955 6.160280 5.469210 3.930247 7.445696 8.296477 3.445964 3.442731 6.101816 8.398594 2.182122 2.181413 9.292003 1.095976 10.511656 10.700583 5.920059 8.991301 7.758430 4.362014 4.348884 8.046236 9.220701 8.950335 2.512740 2.514172 0.000000 2.122998 8.396613 6.551972 2.690725 5.990145 7.251296 8.273550 5.233030 4.120349 8.052339 9.642225 7.218284 5.727792 9.256023 10.667640 2.707686 10.497981 1.105038 2.202822 7.830772 4.463953 4.390237 7.073919 10.003287 6.650507 5.066312 6.118827 9.332115 11.706327 11.430402 0.000000 2.119148 7.263135 5.203730 2.695612 5.307892 6.377132 7.324025 4.803818 4.103214 7.087905 8.670076 6.070355 5.372352 8.265072 9.656287 2.699907 9.479619 1.104599 2.201427 7.100741 4.818542 4.338362 6.149753 9.059233 6.093121 4.717168 6.058324 8.360914 10.685981 10.400783 1.790639 0.000000 3.399141 9.552694 7.378456 4.885713 7.186523 8.391997 9.081224 6.829946 5.799150 8.512753 10.477849 8.262701 7.642073 9.473576 11.271968 4.581975 10.820270 2.164112 1.105288 9.204902 6.393732 5.657269 7.459589 11.036506 8.447435 7.093615 8.207898 9.285462 12.349220 11.608758 2.554111 2.551646 0.000000 2.675452 8.433057 6.247120 4.661949 5.894839 7.079504 7.575437 5.800903 4.886329 6.872705 8.969773 7.072050 6.865641 7.754725 9.661867 3.991300 9.122490 2.176734 1.103142 7.979704 5.662454 4.508712 5.807071 9.622853 7.600837 6.536037 7.507843 7.516967 10.748076 9.874757 3.114895 2.547308 1.790656 0.000000 2.681832 9.430170 7.410532 4.663332 6.519193 7.879297 8.499502 6.164924 4.904693 7.865463 9.915214 8.081949 7.151517 8.804661 10.674867 4.000629 10.178229 2.179294 1.103412 8.639331 5.368202 4.561974 6.779852 10.519450 8.058747 6.796696 7.561296 8.584925 11.765289 10.955186 2.551616 3.115705 1.790893 1.790057 0.000000 7.323906 0.996190 2.407412 6.442787 4.413618 3.286318 3.951236 4.822637 6.233225 4.990328 4.090981 1.973700 4.529361 5.939430 5.209826 6.524345 6.037745 8.010878 9.021470 3.395671 6.935613 6.676179 5.312429 3.710367 3.646203 4.780859 5.429829 6.838383 5.682743 6.988225 8.610644 7.352268 9.672302 8.634160 9.731226 0.000000 0.5952138 0.1764386 0.1556979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9479 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.723708003841 -897.636918017730 0.086789986111 -897.985270836517 -0.348352818787 -897.884202631164 0.101068205353 -898.120100366959 -0.235897735795 -898.165195491524 -0.045095124565 -898.166039185666 -0.000843694142 -898.166462086186 -0.000422900521 -898.166486488965 -0.000024402779 -898.166491302185 -0.000004813220 -898.166461084713 0.000030217473 -898.166460588807 0.000000495906 -898.166461518870 -0.000000930063 -898.166461579170 -0.000000060300 -898.166461628974 -0.000000049804 -898.166461630485 -0.000000001511 -898.166461630643 -0.000000000158 -898.166461630698 -0.000000000055 -898.166461630689 0.000000000010 -898.166461631 19 8.951832142273e+02 -4.881400459556e+03 1.696876516621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38084723e-01 2.31226060e-01 9.56273871e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 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 0.000686970 -0.014014144 0.017147737 0.026790008 0.012443246 0.011031235 -0.025957405 0.004892420 -0.025353904 -0.002800492 0.024867635 -0.029393332 -0.010186770 -0.038085260 -0.010061631 -0.003559437 -0.005828769 0.006314381 -0.019587815 0.009875663 -0.001352549 0.007728035 0.023171032 0.008410407 0.021440656 -0.008890758 -0.003010108 -0.002891440 -0.015603209 -0.013925760 0.012284362 0.004999077 0.007953404 0.005727991 -0.006591405 0.009017355 -0.028497013 0.006142684 0.010508424 0.000551613 -0.008587310 -0.005636217 0.010663555 0.003877967 0.004843578 0.018781219 -0.007900551 0.023668896 0.011224040 -0.008430674 -0.001965798 -0.025730922 0.001500392 -0.018632016 0.001556766 -0.005413453 0.007510722 0.002083455 0.009553629 0.005602536 -0.003158475 -0.001740726 0.005613698 -0.002814988 -0.007181564 0.001212267 -0.007443425 0.002945938 0.002063099 -0.001648040 0.006056783 0.002811044 0.006978643 0.002437784 0.005797486 0.005162944 0.004651508 -0.002898185 -0.004180717 0.004128186 0.004049623 -0.000458666 -0.005476795 -0.003638784 0.005864617 0.001641603 0.002835585 0.005701072 -0.003935803 -0.000731772 0.001024537 0.007528029 -0.002869101 0.003565279 0.002931979 -0.006547259 -0.004293265 0.001518032 -0.004597052 0.000813735 -0.006268786 -0.001837987 -0.003689674 0.001992089 0.005189846 -0.001730951 0.006793531 -0.009129868 0.038085260 0.011041255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.196203685253 -898.196300346134 -0.000096660880 -898.196299863489 0.000000482644 -898.196300787694 -0.000000924204 -898.196301207496 -0.000000419802 -898.196301250058 -0.000000042562 -898.196301250832 -0.000000000774 -898.196301250983 -0.000000000152 -898.196301250992 -0.000000000008 -898.196301250985 0.000000000006 -898.196301251 10 8.939207505260e+02 -4.849052191054e+03 1.681423119084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817766 -18.808664 -18.774233 -18.763487 -14.000464 -10.044052 -10.034071 -9.965251 -9.957461 -9.957206 -9.919813 -9.916608 -9.904314 -9.903505 -9.903427 -9.902063 -9.900168 -9.896889 -9.896148 -1.023070 -1.010297 -0.944624 -0.932265 -0.859455 -0.776864 -0.735039 -0.710112 -0.685232 -0.670143 -0.656069 -0.646314 -0.584644 -0.570343 -0.543879 -0.530689 -0.511782 -0.479788 -0.465933 -0.455565 -0.449318 -0.439247 -0.436170 -0.419887 -0.413346 -0.410733 -0.401266 -0.393652 -0.385978 -0.376240 -0.370929 -0.368019 -0.358079 -0.354235 -0.350344 -0.348608 -0.342974 -0.329159 -0.318181 -0.315361 -0.304166 -0.299723 -0.296385 -0.283068 -0.269127 -0.259469 -0.245191 -0.228229 -0.222205 -0.215660 -0.205869 -0.064244 -0.061661 -0.042643 -0.031841 -0.026045 0.031834 0.051139 0.084664 0.087649 0.095022 0.102644 0.105818 0.113705 0.121300 0.123237 0.126677 0.136370 0.139579 0.143261 0.152824 0.155179 0.159893 0.161991 0.165835 0.167744 0.173842 0.181593 0.187962 0.191084 0.193929 0.203852 0.209103 0.216787 0.225513 0.245047 0.247678 0.259207 0.260380 0.263298 0.269217 0.273750 0.277674 0.281597 0.292398 0.296789 0.300080 0.310044 0.316038 0.323550 0.334084 0.343167 0.347653 0.351865 0.359604 0.366719 0.367100 0.388465 0.391976 0.395521 0.402112 0.412440 0.415737 0.424048 0.431418 0.442457 0.447714 0.454419 0.463272 0.468682 0.473000 0.492208 0.497675 0.502619 0.504982 0.522249 0.537083 0.552852 0.566623 0.588897 0.600059 0.609422 0.616911 0.637633 0.656345 0.675485 0.691556 0.695186 0.704999 0.715905 0.743618 0.763692 0.774530 0.797675 0.803180 0.821700 0.839790 0.843374 0.854573 0.865625 0.874026 0.895062 0.908313 0.922016 0.931856 0.945659 0.950557 0.972931 0.991334 0.996305 1.010392 1.020589 1.044550 1.053027 1.063436 1.075119 1.082611 1.085638 1.116119 1.137268 1.152015 1.163414 1.191088 1.198794 1.250228 1.264155 1.271388 1.294482 1.345447 1.394060 1.490492 1.506881 1.625663 1.676590 1.712717 1.741382 22.305005 22.371050 22.440626 22.487606 22.512459 22.551347 22.560711 22.611492 22.619227 22.635930 22.648872 22.674132 22.688381 22.783724 31.557613 41.453164 41.500879 41.534641 41.541070 29.116066 29.115641 29.116724 29.117106 22.045418 15.957177 15.957465 15.956987 15.959767 15.956200 15.954017 15.954571 15.955774 15.954723 15.956303 15.955847 15.954799 15.954390 15.956559 2.511258 2.488042 2.855315 2.814720 1.881117 1.502564 1.531507 1.572416 1.587819 1.609541 1.442725 1.712758 1.666846 1.737071 1.470831 1.549336 1.699284 1.615083 1.267633 1.252726 1.425312 1.243696 1.362204 1.324743 2.202069 1.682870 1.747918 1.374679 1.397852 1.281568 1.332870 1.231035 1.430417 1.221402 1.646776 1.989034 1.369184 1.357467 1.066541 1.348230 1.987668 1.609386 1.373179 2.353665 1.708093 2.252662 2.155734 2.334106 1.162442 1.451834 1.871620 2.138341 1.904687 2.121035 1.461884 1.673782 1.566365 2.135982 1.473323 1.221930 1.580372 1.266467 1.161552 1.506846 1.267985 1.396792 1.559657 1.171822 1.300993 1.621869 1.497260 1.288408 1.314376 1.123079 1.411298 1.406829 1.383213 1.355195 1.220367 1.241705 1.356138 1.563844 1.642797 1.372472 1.291937 1.594660 1.386237 1.223180 1.859441 1.572318 1.363853 1.392415 1.455838 1.436240 1.411462 1.630378 1.559152 1.639724 1.610059 1.750194 2.032069 1.985912 1.591113 1.568657 1.770902 1.907835 1.783073 1.727807 1.826609 1.576623 2.049948 2.103293 1.808311 2.186752 1.988182 2.178603 2.325866 2.041342 1.993494 2.214572 2.569358 1.902809 2.080040 2.453576 2.049548 2.320717 2.128733 2.478466 2.733551 2.431271 2.344397 2.226450 2.571409 3.055930 2.094207 2.149954 2.396191 2.379857 2.568993 2.594869 2.511443 2.741926 2.532082 2.539710 2.849067 2.699303 2.665582 2.696850 2.738136 2.934317 2.785350 2.858239 2.801465 2.927557 2.940438 2.896027 2.914343 2.837164 2.828776 2.701418 2.932984 2.906501 2.778090 3.017461 2.469681 2.792219 2.661104 2.695023 2.837965 2.647399 2.729477 2.608150 2.607610 2.721165 2.663621 2.675547 2.823745 2.979442 2.723354 2.951091 2.955236 4.115914 4.848460 4.969212 5.265135 5.225391 57.409226 57.408602 57.398326 57.405009 57.408145 57.406832 57.406252 57.380052 57.384326 57.398420 57.398052 57.389604 57.396348 57.382145 80.067728 105.853468 105.849757 105.842086 105.840966 8.939207505260D+02 PT14856.800S 2017-07-29T21:24:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 -0.226170 -0.392532 -0.176939 -0.192451 -0.024336 -0.354074 0.474764 0.161856 -0.627485 -0.394215 -0.414614 0.133745 -0.834656 -0.237078 -0.242654 0.253099 -0.245845 -0.231689 -0.682586 0.257879 0.251695 0.270940 0.284097 0.243437 0.239136 0.270391 0.239606 0.230450 0.229075 0.231420 0.223264 0.228864 0.216300 0.230025 0.227014 0.380270 0.00000 -10.04405 -10.03407 -9.96525 -9.95746 -9.95721 -9.91981 -9.91661 -9.90431 -9.90350 -9.90343 -9.90206 -9.90017 -9.89689 -9.89615 -1.02307 -1.01030 -0.94462 -0.93226 -0.85946 -0.77686 -0.73504 -0.71011 -0.68523 -0.67014 -0.65607 -0.64631 -0.58464 -0.57034 -0.54388 -0.53069 -0.51178 -0.47979 -0.46593 -0.45557 -0.44932 -0.43925 -0.43617 -0.41989 -0.41335 -0.41073 -0.40127 -0.39365 -0.38598 -0.37624 -0.37093 -0.36802 -0.35808 -0.35423 -0.35034 -0.34861 -0.34297 -0.32916 -0.31818 -0.31536 -0.30417 -0.29972 -0.29639 -0.28307 -0.26913 -0.25947 -0.24519 -0.22823 -0.22221 -0.21566 -0.20587 -0.06424 -0.06166 -0.04264 -0.03184 -0.02604 0.03183 0.05114 0.08466 0.08765 0.09502 0.10264 0.10582 0.11371 0.12130 0.12324 0.12668 0.13637 0.13958 0.14326 0.15282 0.15518 0.15989 0.16199 0.16583 0.16774 0.17384 0.18159 0.18796 0.19108 0.19393 0.20385 0.20910 0.21679 0.22551 0.24505 0.24768 0.25921 0.26038 0.26330 0.26922 0.27375 0.27767 0.28160 0.29240 0.29679 0.30008 0.31004 0.31604 0.32355 0.33408 0.34317 0.34765 0.35187 0.35960 0.36672 0.36710 0.38846 0.39198 0.39552 0.40211 0.41244 0.41574 0.42405 0.43142 0.44246 0.44771 0.45442 0.46327 0.46868 0.47300 0.49221 0.49768 0.50262 0.50498 0.52225 0.53708 0.55285 0.56662 0.58890 0.60006 0.60942 0.61691 0.63763 0.65634 0.67548 0.69156 0.69519 0.70500 0.71591 0.74362 0.76369 0.77453 0.79768 0.80318 0.82170 0.83979 0.84337 0.85457 0.86563 0.87403 0.89506 0.90831 0.92202 0.93186 0.94566 0.95056 0.97293 0.99133 0.99631 1.01039 1.02059 1.04455 1.05303 1.06344 1.07512 1.08261 1.08564 1.11612 1.13727 1.15201 1.16341 1.19109 1.19879 1.25023 1.26416 1.27139 1.29448 1.34545 1.39406 1.49049 1.50688 1.62566 1.67659 1.71272 1.74138 22.30501 22.37105 22.44063 22.48761 22.51246 22.55135 22.56071 22.61149 22.61923 22.63593 22.64887 22.67413 22.68838 22.78372 31.55761 41.45316 41.50088 41.53464 41.54107 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85922 0.95682 0.89234 1.11318 1.16027 1.13266 0.31895 0.35307 0.33637 1.13238 0.85935 0.95468 0.89026 1.19902 1.08373 1.15800 0.43712 0.31889 0.38530 1.13255 0.85912 0.98076 0.84449 1.06932 1.20994 1.09279 0.31404 0.42240 0.27540 1.13253 0.85917 0.97536 0.85594 1.16299 1.07686 1.13798 0.39143 0.25337 0.40856 1.15981 0.83021 0.88563 0.78253 0.89637 1.12958 0.87740 -0.03125 0.28786 0.23478 1.17429 0.81396 0.72806 0.69660 0.85223 0.88638 0.88740 0.06353 0.14230 0.13646 1.17440 0.81388 0.75429 0.42006 0.90088 0.88408 0.79468 -0.17492 -0.15148 0.17140 1.17454 0.81408 0.77571 0.38599 0.86775 0.89165 0.74816 -0.04542 0.05423 0.15439 1.17421 0.81408 0.72612 0.71694 0.85902 0.94520 0.90241 0.09286 0.19304 0.17021 1.17439 0.81400 0.75350 0.55945 0.96216 0.89005 0.75842 0.19356 0.06167 0.20381 1.17438 0.81405 0.75139 0.55274 0.91290 0.92141 0.78070 0.04099 0.20028 0.24915 1.17471 0.81389 0.81134 0.24827 0.76127 0.78133 0.86943 0.11553 0.12724 0.11783 1.17416 0.81430 0.72272 0.72775 0.95278 0.86978 0.92336 0.24712 0.14757 0.21631 1.17442 0.81412 0.75456 0.52664 0.91343 0.91790 0.77204 -0.04625 0.16305 0.24038 1.17442 0.81414 0.75495 0.52053 0.93584 0.89580 0.77229 0.14843 -0.00717 0.21911 1.17467 0.81396 0.80932 0.24017 0.82946 0.81561 0.78034 0.08281 0.05832 0.11100 1.17443 0.81416 0.75584 0.53332 0.92503 0.90421 0.77114 0.05803 0.07785 0.22502 1.17445 0.81423 0.75129 0.60348 0.78840 0.93682 0.84802 0.09759 0.09069 0.12422 1.17421 0.81437 0.72620 0.68278 0.92709 0.87285 0.92180 0.21329 0.13309 0.20635 0.50911 0.22991 0.50405 0.26499 0.50508 0.21976 0.51026 0.20913 0.51530 0.24023 0.51268 0.23779 0.49750 0.20417 0.50421 0.26149 0.51606 0.25921 0.51621 0.25977 0.51602 0.25713 0.51281 0.26013 0.51246 0.25161 0.50703 0.28122 0.50828 0.25608 0.50877 0.26231 0.47246 0.15085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 -0.255329 -0.418718 -0.200812 -0.254188 -0.052913 -0.381212 0.412725 0.178916 -0.594093 -0.371026 -0.397994 0.179151 -0.795843 -0.230293 -0.228355 0.284332 -0.239030 -0.229193 -0.672038 0.260971 0.230960 0.275157 0.280610 0.244462 0.249529 0.298331 0.234304 0.224726 0.224019 0.226845 0.227063 0.235922 0.211749 0.235646 0.228925 0.376691 0.00000 -5.98296339e-02 1.19197226e-01 3.30664087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1521 0.3030 0.8405 0.9063 -95.8561 -105.0847 -108.5500 10.0835 0.0231 2.5054 7.3075 -1.9211 -5.3864 10.0835 0.0231 2.5054 20.5577 4.0792 -27.2031 52.0336 -48.0224 -50.3733 -5.2148 13.3327 -39.8737 -2.7108 -6126.1958 -1518.8207 -780.0320 287.7853 260.6532 159.3024 -190.2670 75.8999 -149.1999 -1431.1749 -1265.3033 -378.5265 -30.0153 -19.6246 88.7169 0 -898.1963013 5.311E-9 7.175E-6 5.4329258,-1.4282757,-4.0046501,7.4968379,0.0171659,1.8626753 C01 [X(C14H17N1O4)] -0.0598296 0.1191972 0.3306641 @ 0.000018705 0.000013893 -0.000000239 -0.000011418 -0.000013187 0.000001746 -0.000003068 -0.000001979 -0.000001590 0.000001215 0.000006073 0.000003261 -0.000001430 -0.000008093 -0.000003403 0.000005157 0.000013592 -0.000007438 -0.000012086 -0.000014190 -0.000005338 -0.000027690 0.000001147 0.000012723 0.000005710 0.000000771 -0.000009205 0.000005236 0.000000847 0.000001199 0.000018927 -0.000003748 -0.000003964 0.000019744 0.000013004 0.000008042 0.000012931 -0.000001949 -0.000001039 0.000006662 0.000001109 0.000000318 -0.000005091 0.000007527 0.000002611 0.000002289 -0.000016801 0.000000999 -0.000008760 -0.000005530 -0.000001767 -0.000019960 -0.000010024 0.000004185 0.000007683 0.000004977 0.000002875 -0.000007135 -0.000000341 0.000004233 -0.000003901 0.000002846 0.000000445 0.000002220 0.000001780 0.000002199 0.000000033 0.000002971 -0.000000551 -0.000002086 -0.000001887 0.000000474 -0.000001568 -0.000001357 0.000005794 -0.000006040 -0.000006121 -0.000000576 0.000003974 0.000003555 -0.000003556 -0.000000194 -0.000000292 -0.000001491 -0.000000192 -0.000003254 -0.000000131 -0.000001155 -0.000001243 -0.000001867 0.000001194 0.000008878 -0.000002946 0.000004171 -0.000000818 -0.000004674 -0.000004771 0.000002354 -0.000001575 -0.000003237 0.000003788 -0.000001604 0.000001628 0.000003229 -0.000001814 0.000002305 -0.000001526 0.000003662 246.15409999999986 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103452 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31059.inp" -scrdir="/scratch/" chk=000103452-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 000103452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 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| 0.000090 0.000032 0.099756 0.028645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.5119981614 224 524 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.952058 0.000000 5.146146 2.326055 0.000000 2.327630 6.151132 4.762050 0.000000 4.083339 3.658124 2.915095 4.125837 0.000000 5.440262 2.412484 2.505637 5.198759 1.484018 0.000000 6.318474 3.146557 3.310078 6.499625 2.484024 1.539264 0.000000 3.547767 4.137052 3.402717 3.078789 1.304411 2.420288 3.701667 0.000000 2.400281 5.612892 4.504666 2.484475 2.405121 3.804448 4.859822 1.532128 0.000000 6.014150 4.315416 3.798035 6.697403 2.835502 2.563833 1.414750 4.137066 4.934632 0.000000 7.713130 3.315075 4.224401 7.740987 3.770605 2.558667 1.416077 4.879522 6.137329 2.448061 0.000000 5.659564 1.406834 1.244786 5.153455 2.488853 1.541831 2.492613 3.102777 4.473946 3.389222 3.250591 0.000000 4.477089 3.918947 3.737095 3.142925 2.543875 2.998082 4.496684 1.519488 2.586324 5.267164 5.414843 3.312693 0.000000 7.206289 5.328159 4.975231 8.065505 4.232268 3.862022 2.448459 5.528813 6.249882 1.412948 2.822507 4.590942 6.653890 0.000000 8.674557 4.559040 5.309912 8.951079 4.908977 3.860669 2.452650 6.104789 7.237108 2.828755 1.412641 4.492038 6.772150 2.446106 0.000000 1.389742 6.108706 4.608427 1.254740 3.423242 4.715888 5.845098 2.539436 1.528277 5.852762 7.167069 4.941892 3.191755 7.174406 8.281477 0.000000 8.456564 5.433799 5.628906 9.096762 5.097456 4.373252 2.834273 6.379476 7.288645 2.452872 2.449239 5.046913 7.307629 1.414449 1.414700 8.287978 0.000000 1.499962 7.801582 5.815646 2.753187 5.364863 6.606167 7.508383 4.810546 3.795628 7.183088 8.895940 6.549558 5.517675 8.338087 9.851880 2.452257 9.607354 0.000000 2.425684 8.811997 6.695504 4.241178 6.213507 7.476457 8.142487 5.886964 4.808660 7.564118 9.551201 7.484596 6.807479 8.545349 10.345195 3.718556 9.897471 1.524501 0.000000 6.102610 2.417373 3.283029 5.554659 2.168717 1.108657 2.163456 2.704401 4.172355 3.403988 2.679853 2.136435 2.819496 4.575976 4.068317 5.195269 4.844936 7.302676 8.282396 0.000000 3.074032 6.266020 5.434795 2.828977 3.184921 4.480597 5.565881 2.168210 1.107793 5.741001 6.743162 5.266548 2.771090 7.024319 7.864312 2.137592 7.990116 4.387066 5.428521 4.613139 0.000000 2.399795 6.020521 4.789023 3.337108 2.469591 3.950516 4.688521 2.157401 1.098965 4.470985 6.018736 4.780842 3.501772 5.673276 6.958255 2.159402 6.814703 3.898571 4.586997 4.470915 1.801623 0.000000 5.022107 4.684629 3.651640 5.939227 2.444456 2.739886 2.161715 3.660781 4.193811 1.093497 3.429336 3.509135 4.974229 2.192775 3.921892 5.007516 3.452629 6.181169 6.497755 3.709479 5.078893 3.622015 0.000000 8.167407 2.912656 4.404635 7.886589 4.132492 2.753847 2.179168 5.047910 6.436623 3.440830 1.096654 3.277305 5.272906 3.919128 2.179065 7.457041 3.443002 9.334143 10.126635 2.477090 6.948974 6.488906 4.330353 0.000000 5.378119 3.015660 3.401775 4.050162 2.771329 2.633604 4.141161 2.205317 3.551288 5.144969 4.843851 2.742067 1.101528 6.482084 6.247043 4.154950 6.954422 6.369467 7.637448 2.231672 3.815925 4.348434 5.062609 4.532139 0.000000 4.169473 4.373509 3.856097 2.384257 3.257411 3.797205 5.312574 2.150567 2.796085 5.989755 6.287448 3.749973 1.105737 7.398691 7.642376 2.832623 8.128814 4.963421 6.366964 3.768894 3.013942 3.826652 5.583042 6.156354 1.799352 0.000000 4.960374 4.758663 4.817852 3.589642 3.234101 3.732865 5.140102 2.162853 2.862882 5.928076 5.962383 4.285024 1.107272 7.272180 7.300658 3.638886 7.876296 6.055509 7.351002 3.327594 2.601857 3.787532 5.662330 5.755601 1.792521 1.772226 0.000000 7.297405 6.279474 5.631676 8.443916 4.860218 4.737742 3.439819 6.120505 6.623046 2.175511 3.918464 5.425914 7.372075 1.095959 3.439848 7.468011 2.179201 8.369259 8.379088 5.528378 7.423113 5.906101 2.528281 5.015082 7.313927 8.056626 7.992451 0.000000 9.729609 5.089435 6.149878 9.901811 5.881830 4.734080 3.443950 7.024389 8.215705 3.924597 2.176545 5.275394 7.558839 3.440800 1.095851 9.281676 2.181076 10.906621 11.428589 4.769021 8.791646 7.981410 5.017668 2.506729 6.938699 8.449127 8.036056 4.347655 0.000000 9.382335 6.436802 6.634441 10.134954 6.160280 5.469210 3.930247 7.445695 8.296477 3.445964 3.442730 6.101816 8.398594 2.182122 2.181413 9.292003 1.095976 10.511656 10.700583 5.920059 8.991301 7.758429 4.362014 4.348884 8.046236 9.220701 8.950335 2.512740 2.514172 0.000000 2.122998 8.396613 6.551972 2.690725 5.990145 7.251296 8.273550 5.233030 4.120349 8.052339 9.642225 7.218283 5.727791 9.256023 10.667640 2.707686 10.497981 1.105037 2.202821 7.830771 4.463953 4.390237 7.073918 10.003287 6.650506 5.066312 6.118827 9.332115 11.706327 11.430401 0.000000 2.119148 7.263135 5.203730 2.695611 5.307891 6.377132 7.324025 4.803818 4.103214 7.087904 8.670076 6.070355 5.372351 8.265072 9.656288 2.699907 9.479619 1.104599 2.201427 7.100741 4.818542 4.338361 6.149753 9.059232 6.093120 4.717168 6.058324 8.360914 10.685981 10.400783 1.790638 0.000000 3.399142 9.552694 7.378456 4.885714 7.186523 8.391998 9.081224 6.829946 5.799150 8.512753 10.477849 8.262700 7.642072 9.473576 11.271969 4.581975 10.820271 2.164111 1.105288 9.204902 6.393732 5.657269 7.459589 11.036506 8.447435 7.093615 8.207898 9.285462 12.349221 11.608758 2.554111 2.551647 0.000000 2.675452 8.433057 6.247120 4.661949 5.894839 7.079504 7.575437 5.800903 4.886329 6.872705 8.969773 7.072050 6.865641 7.754725 9.661867 3.991300 9.122490 2.176734 1.103142 7.979703 5.662454 4.508712 5.807071 9.622853 7.600837 6.536038 7.507843 7.516967 10.748076 9.874756 3.114895 2.547308 1.790657 0.000000 2.681833 9.430171 7.410533 4.663332 6.519193 7.879297 8.499502 6.164924 4.904693 7.865463 9.915214 8.081949 7.151516 8.804661 10.674868 4.000630 10.178230 2.179294 1.103412 8.639331 5.368202 4.561974 6.779852 10.519450 8.058746 6.796697 7.561296 8.584924 11.765290 10.955185 2.551616 3.115705 1.790893 1.790057 0.000000 7.323907 0.996191 2.407412 6.442788 4.413619 3.286319 3.951237 4.822637 6.233226 4.990328 4.090981 1.973700 4.529362 5.939431 5.209826 6.524346 6.037745 8.010878 9.021471 3.395672 6.935614 6.676179 5.312430 3.710367 3.646204 4.780859 5.429830 6.838384 5.682743 6.988225 8.610644 7.352269 9.672303 8.634161 9.731226 0.000000 C14H17NO4 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 0 246.15409999999986 AuxInfo=1/0/N:19,13,18,17,14,15,10,11,9,8,7,16,6,12,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.2,16.1,18.1/rA:36OOO1O1N2CC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7;s7;s2s3s6;s8;s10;s11;s1s4s9;s14s15;s1;s18;s6;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5952138 0.1764386 0.1556979 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= 11026 NPrTT= 56395 LenC2= 9479 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.775399590782 -897.663220984700 0.112178606082 -898.006522828879 -0.343301844179 -898.001958014894 0.004564813985 -898.142301541690 -0.140343526797 -898.194869754810 -0.052568213119 -898.195606975936 -0.000737221127 -898.196176513454 -0.000569537518 -898.196200600225 -0.000024086771 -898.196253650129 -0.000053049904 -898.196251794442 0.000001855687 -898.196254182415 -0.000002387973 -898.196254170261 0.000000012154 -898.196254214930 -0.000000044669 -898.196254219354 -0.000000004424 -898.196254219409 -0.000000000055 -898.196254219416 -0.000000000006 -898.196254219442 -0.000000000026 -898.196254219 18 8.939209854263e+02 -4.849052473801e+03 1.681423235994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.22D+02 6.20D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.49D+02 2.93D+00. 108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.30D-01 6.44D-02. 108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.83D-04 1.06D-03. 77 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.57D-08 1.36D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.61D-12 9.43D-08. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 5.16D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.929 6.794 179.198 -3.916 2.899 115.749 355.870 8.573 346.280 -14.339 8.414 189.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.200S 2017-07-29T21:35:07.000+02:00 -18.81777 -18.80866 -18.77425 -18.76348 -14.00045 -10.04406 -10.03407 -9.96523 -9.95746 -9.95720 -9.91981 -9.91660 -9.90431 -9.90350 -9.90342 -9.90206 -9.90016 -9.89689 -9.89615 -1.02308 -1.01029 -0.94463 -0.93226 -0.85945 -0.77686 -0.73503 -0.71011 -0.68523 -0.67014 -0.65607 -0.64632 -0.58464 -0.57034 -0.54388 -0.53069 -0.51178 -0.47979 -0.46593 -0.45556 -0.44931 -0.43924 -0.43617 -0.41989 -0.41335 -0.41073 -0.40126 -0.39365 -0.38598 -0.37624 -0.37093 -0.36802 -0.35808 -0.35423 -0.35035 -0.34861 -0.34297 -0.32916 -0.31818 -0.31536 -0.30417 -0.29972 -0.29638 -0.28308 -0.26912 -0.25947 -0.24520 -0.22823 -0.22220 -0.21566 -0.20586 -0.06425 -0.06166 -0.04264 -0.03184 -0.02605 0.03183 0.05114 0.08466 0.08765 0.09502 0.10265 0.10582 0.11372 0.12131 0.12324 0.12668 0.13637 0.13959 0.14326 0.15282 0.15518 0.15989 0.16199 0.16583 0.16775 0.17384 0.18159 0.18797 0.19108 0.19392 0.20386 0.20911 0.21680 0.22552 0.24504 0.24771 0.25920 0.26039 0.26331 0.26923 0.27375 0.27768 0.28160 0.29241 0.29680 0.30008 0.31006 0.31605 0.32355 0.33408 0.34318 0.34769 0.35186 0.35961 0.36674 0.36710 0.38847 0.39199 0.39549 0.40209 0.41244 0.41574 0.42406 0.43143 0.44245 0.44771 0.45442 0.46327 0.46867 0.47299 0.49221 0.49766 0.50265 0.50501 0.52226 0.53711 0.55286 0.56662 0.58891 0.60008 0.60940 0.61691 0.63764 0.65633 0.67547 0.69154 0.69519 0.70500 0.71593 0.74364 0.76370 0.77453 0.79767 0.80318 0.82169 0.83979 0.84339 0.85457 0.86564 0.87402 0.89507 0.90832 0.92202 0.93185 0.94566 0.95056 0.97294 0.99134 0.99632 1.01039 1.02058 1.04455 1.05304 1.06344 1.07512 1.08261 1.08563 1.11613 1.13728 1.15203 1.16342 1.19109 1.19880 1.25023 1.26417 1.27140 1.29451 1.34545 1.39407 1.49049 1.50688 1.62564 1.67658 1.71272 1.74138 22.30501 22.37105 22.44062 22.48761 22.51247 22.55135 22.56071 22.61150 22.61923 22.63593 22.64888 22.67414 22.68838 22.78373 31.55763 41.45316 41.50088 41.53464 41.54106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 -0.255340 -0.418735 -0.200772 -0.254158 -0.053058 -0.381095 0.412831 0.179192 -0.594088 -0.371131 -0.398016 0.179035 -0.795905 -0.230242 -0.228393 0.284268 -0.239059 -0.229142 -0.672054 0.260945 0.230952 0.275145 0.280674 0.244426 0.249534 0.298312 0.234302 0.224704 0.224026 0.226851 0.227055 0.235913 0.211749 0.235645 0.228928 0.376701 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 O O O O N C C C C C C C C C C C C C C -0.255340 -0.042034 -0.200772 -0.254158 -0.053058 -0.120150 0.412831 0.179192 -0.087991 -0.090457 -0.153590 0.179035 -0.013757 -0.005538 -0.004367 0.284268 -0.012208 0.233826 0.004268 0.00000 -7.56058481e-02 -2.00332679e-01 -2.84866065e-01 2.20928844e+02 6.79440038e+00 1.79197610e+02 -3.91637445e+00 2.89898756e+00 1.15749375e+02 -5.3613 -3.4225 -0.0006 -0.0005 -0.0003 2.9371 10.2918 18.3246 31.4754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0086 18.3154 31.3847 35.9465 42.8550 56.3662 60.8134 90.7930 102.1778 122.8241 136.2160 166.3555 201.8724 224.6603 246.6624 252.9068 289.0400 311.6001 333.8521 351.6366 384.0465 404.1326 441.6254 477.7290 497.8129 548.4503 554.9858 591.6215 613.8419 627.5976 643.4368 693.3530 706.2945 727.3271 754.9918 792.4805 799.2679 825.7383 855.7347 857.2957 877.4469 909.0062 920.0133 936.1658 970.6402 982.3324 990.3433 998.9031 1020.0235 1023.9304 1027.6215 1037.0874 1046.6906 1081.8803 1113.7096 1126.1714 1135.4465 1170.5445 1177.8809 1189.4778 1201.2761 1208.1105 1247.0216 1250.9493 1269.0880 1296.8208 1298.2509 1328.5046 1356.5919 1385.3682 1392.0715 1401.2637 1435.1517 1439.0032 1458.7828 1463.2149 1471.2518 1473.1822 1478.6314 1486.2274 1595.0782 1609.7192 1623.8945 1648.4368 1670.1034 2979.1454 2980.6635 2996.7397 3001.5071 3012.8392 3059.9588 3072.5618 3093.3996 3104.2741 3109.5182 3120.8148 3123.3619 3129.0126 3142.4395 3158.8090 3174.2719 3502.6732 4.3448 5.3226 4.3551 6.5549 3.9382 3.6005 4.6570 4.4980 3.9533 2.4742 1.2778 2.7536 3.8170 4.7194 2.5050 1.6776 3.5624 5.9141 4.6904 6.3064 3.4465 2.8498 2.5262 3.3821 3.4299 3.3954 3.2114 2.7811 6.0844 2.1658 4.5245 4.0010 1.9504 5.3915 1.8937 3.4963 1.1081 4.0952 3.6247 1.3009 3.8427 2.5774 2.9469 1.6202 2.6139 1.4088 5.7996 1.3318 2.3499 2.3527 2.3004 1.7676 2.4169 1.5806 2.2814 2.3026 1.4612 1.0977 1.4303 1.7253 1.6230 1.3495 1.4851 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