Gaussian 09 GINC-KIMIK2077 CBGUSER 000200262 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.66509999999977 0 1 AuxInfo=1/0/N:19,20,23,21,22,17,18,16,14,13,12,11,8,10,15,7,6,9,1,4,5,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONN2NC3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3;s2s4s7;s8;s6;s2;s5s12;s7;s1s11;s14s15;s10;s10;s5;s5;s17;s18;s21s22;s8;s8;s12;s12;s11;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32362.inp" -scrdir="/scratch/" chk=000200262.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200262 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 15 9 12 4 6 8 9 13 19 20 7 11 9 14 10 24 25 17 18 15 28 13 26 27 29 30 16 31 16 32 21 33 22 34 35 36 37 38 39 40 23 41 23 42 43 1.7322 1.3482 1.4784 1.3858 1.3959 1.4761 1.3624 1.4975 1.493 1.4924 1.4418 1.4138 1.4478 1.4038 1.5111 1.1209 1.116 1.4012 1.4025 1.3795 1.0854 1.5336 1.1016 1.1023 1.1117 1.1117 1.3841 1.0902 1.4189 1.0885 1.3984 1.0882 1.3968 1.0914 1.1024 1.0998 1.1018 1.0995 1.1026 1.1024 1.3982 1.0889 1.3992 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 4 4 6 3 13 13 19 3 3 7 6 6 9 3 3 3 10 10 24 2 2 4 8 8 17 6 6 15 2 2 2 13 13 26 5 5 5 12 12 29 7 7 16 1 1 11 14 14 15 10 10 21 10 10 22 5 5 5 35 35 36 5 5 5 38 38 39 17 17 23 18 18 23 21 21 22 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 12 6 8 8 9 19 20 20 7 11 11 9 14 14 10 24 25 24 25 25 4 7 7 17 18 18 15 28 28 13 26 27 26 27 27 12 29 30 29 30 30 16 31 31 11 16 16 15 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 23 42 42 22 43 43 116.0505 111.3576 119.5619 127.8661 106.2773 110.9778 110.9508 110.4732 106.8215 131.9206 121.2106 104.0417 120.3821 135.575 112.0019 108.6945 107.9157 109.8618 111.6827 106.4833 126.1496 122.4949 111.3551 120.1148 119.8677 120.0143 115.7384 121.4025 122.8546 101.7201 108.3951 108.7655 113.9117 113.3821 110.1388 106.5675 111.0469 114.2699 109.2633 109.9661 105.6952 118.5871 119.7323 121.6806 118.3685 117.3104 124.3209 119.7589 120.891 119.35 119.8319 120.4895 119.6786 119.8939 119.7921 120.3121 108.6643 115.0071 109.3349 108.2947 106.9887 108.2586 115.0734 108.8292 108.9968 108.2259 108.5866 106.8193 120.1818 119.8201 119.9978 120.1386 119.8657 119.9957 119.9389 120.0417 120.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 9 9 9 6 8 4 4 8 8 4 4 4 6 6 6 3 3 19 19 19 20 20 20 13 13 13 20 20 20 13 13 13 19 19 19 3 3 11 11 3 3 7 7 6 6 14 14 6 6 9 9 3 3 24 24 25 25 8 8 18 18 8 8 17 17 6 6 28 28 2 2 2 26 26 26 27 27 27 7 7 31 31 1 1 11 11 10 10 33 33 10 10 34 34 17 17 41 41 18 18 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 9 9 12 12 12 4 4 6 6 6 6 8 8 8 8 8 8 9 9 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 7 13 26 27 9 9 7 11 7 11 10 24 25 10 24 25 2 7 12 29 30 12 29 30 35 36 37 35 36 37 38 39 40 38 39 40 9 14 9 14 15 28 15 28 2 4 2 4 16 31 16 31 17 18 17 18 17 18 21 33 21 33 22 34 22 34 1 16 1 16 5 29 30 5 29 30 5 29 30 15 32 15 32 14 32 14 32 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 1.0189 -178.7493 178.8193 -60.8333 58.9152 -3.7673 -172.1506 3.9231 -178.628 171.1045 -11.4466 99.0953 -22.477 -137.5769 -67.1625 171.2652 56.1652 -177.6785 2.1115 -91.1342 149.9659 30.5293 145.6415 26.7415 -92.6951 173.4757 -64.9794 57.0295 -63.0256 58.5193 -179.4718 60.828 -177.5462 -61.3965 -62.6863 58.9395 175.0892 -2.4248 177.2387 179.7945 -0.542 -176.7226 4.0301 0.4219 -178.8254 -179.9973 0.2037 0.4174 -179.3816 0.2765 -179.6828 179.8101 -0.1491 116.9151 -63.7297 -122.1857 57.1694 -4.2629 175.0922 179.0843 -0.9134 -0.2699 179.7324 -179.2458 1.2569 0.11 -179.3873 -179.9274 -0.0682 -0.6922 179.1669 173.3199 -66.622 48.9633 56.9268 176.9849 -67.4298 -70.0879 49.9701 165.5554 0.0713 179.9553 -179.9703 -0.0862 179.6775 -0.2084 -0.1831 179.9311 0.2205 -179.9801 -179.7818 0.0176 0.1003 -179.8213 179.5949 -0.3267 -0.0109 179.8505 -179.81 0.0514 -0.15 179.9885 179.7714 -0.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13702 LenP2D= 42118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.61D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00110 0.00179 0.00394 0.00467 0.00518 0.00620 0.00704 0.01470 0.01524 0.01675 0.01709 0.01926 0.01992 0.02031 0.02046 0.02086 0.02096 0.02100 0.02107 0.02110 0.02113 0.02119 0.02147 0.02170 0.02214 0.02231 0.02310 0.02844 0.04174 0.04669 0.04899 0.05510 0.05536 0.05623 0.06397 0.06867 0.06875 0.07212 0.07290 0.08794 0.10170 0.10984 0.12088 0.12952 0.13142 0.14376 0.15280 0.15940 0.15984 0.15990 0.15996 0.16000 0.16000 0.16005 0.16016 0.16050 0.16079 0.16112 0.16285 0.17165 0.18474 0.18738 0.20397 0.21883 0.21909 0.21981 0.22223 0.22478 0.23433 0.23681 0.24182 0.24633 0.24822 0.24999 0.25048 0.26691 0.27132 0.27824 0.29481 0.31320 0.31575 0.31943 0.32252 0.32464 0.32482 0.33366 0.33395 0.33412 0.33441 0.33472 0.33552 0.33633 0.33722 0.34165 0.34402 0.34671 0.34800 0.34931 0.34946 0.34982 0.34999 0.35054 0.35339 0.35598 0.36201 0.37120 0.38648 0.41384 0.41568 0.41676 0.41989 0.43844 0.44199 0.45265 0.45618 0.45795 0.45947 0.46841 0.47629 0.49422 0.51090 0.53892 RFO step: Lambda=-2.37077713D-08. 1 2 0.00099822 0.00000049 0.00000030 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.45427 2.60151 2.81075 2.67506 2.62098 2.76699 2.56363 2.79888 2.79291 2.79114 2.71711 2.68021 2.72426 2.67603 2.88904 2.08689 2.09269 2.67506 2.67861 2.64661 2.06408 2.89766 2.08969 2.08748 2.08785 2.11343 2.65739 2.06708 2.69263 2.06553 2.67259 2.07449 2.66745 2.07178 2.08715 2.11683 2.08496 2.11616 2.08812 2.08663 2.67046 2.07066 2.67437 2.07080 2.07050 2.02220 1.94710 2.08155 2.25453 1.83073 1.97633 1.96825 1.95053 1.86518 2.29069 2.12730 1.82081 2.09966 2.36270 1.99083 1.83573 1.91278 1.92834 1.91653 1.87494 2.15587 2.16638 1.96093 2.09768 2.10533 2.07976 2.01872 2.14079 2.12354 1.84683 1.89696 1.91296 1.97169 1.94087 1.89334 1.93454 1.89642 1.96745 1.88706 1.90700 1.86853 2.07043 2.10640 2.10636 2.06354 2.05373 2.16590 2.08434 2.11276 2.08608 2.10411 2.08937 2.08970 2.10075 2.08437 2.09804 1.91084 1.97159 1.92952 1.88622 1.87796 1.88488 1.98164 1.91072 1.91646 1.88144 1.88722 1.88362 2.09474 2.09260 2.09582 2.09870 2.09139 2.09310 2.08828 2.09726 2.09763 0.02336 -3.11691 3.13605 -1.02482 1.04172 -0.00513 3.13450 0.00684 -3.14009 -3.13254 0.00372 1.95964 -0.15604 -2.16686 -1.18431 2.98319 0.97237 -3.13907 0.00134 -1.34960 2.86238 0.79422 2.69694 0.62574 -1.44243 3.05381 -1.12655 0.98785 -0.98358 1.11925 -3.04954 1.13605 -3.04380 -0.97883 -1.11401 0.98932 3.05429 -0.00558 3.13188 3.14074 -0.00500 -3.12924 0.02965 0.00635 -3.11794 -3.14015 0.00263 0.00654 -3.13387 0.00034 -3.14038 3.13622 -0.00450 2.40213 -0.77055 -1.81757 1.29293 0.24748 -2.92520 3.10470 -0.03725 -0.00626 3.13497 -3.10981 0.03905 0.00101 -3.13332 -3.14114 -0.00349 -0.01666 3.12099 3.13548 -1.07085 0.95703 1.06202 3.13888 -1.11642 -1.07176 1.00510 3.03298 0.00249 -3.14137 -3.13998 -0.00065 3.13678 -0.00258 -0.00088 -3.14025 0.00625 3.14002 -3.13498 -0.00121 0.00426 -3.13757 3.13853 -0.00330 -0.00093 3.13547 -3.13469 0.00171 -0.00429 -3.14069 3.13754 0.00114 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00005 -0.00009 -0.00025 -0.00008 0.00085 0.00097 0.00099 0.00074 0.00085 0.00087 0.00026 0.00022 0.00026 0.00032 0.00028 0.00031 -0.00003 -0.00005 -0.00001 -0.00015 -0.00018 -0.00013 -0.00018 0.00003 -0.00019 0.00002 0.00004 -0.00004 0.00005 -0.00002 0.00034 0.00017 0.00007 -0.00010 -0.00009 -0.00008 0.00021 0.00022 -0.00049 -0.00051 -0.00067 -0.00069 -0.00062 -0.00064 0.00005 0.00007 0.00007 0.00009 -0.00002 0.00004 -0.00004 0.00002 -0.00010 -0.00007 -0.00002 0.00001 0.00076 0.00067 0.00071 0.00083 0.00073 0.00078 0.00079 0.00070 0.00075 0.00008 0.00007 0.00007 0.00006 0.00003 0.00004 0.00000 0.00001 -0.00008 -0.00004 -0.00010 -0.00007 0.00001 -0.00002 -0.00005 -0.00008 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00009 0.00004 -0.00004 -0.00002 0.00000 0.00007 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00006 0.00006 0.00008 -0.00002 0.00007 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00007 -0.00014 0.00013 0.00002 0.00001 0.00006 -0.00002 0.00006 -0.00004 0.00009 -0.00009 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00009 0.00008 0.00008 -0.00008 0.00002 0.00010 -0.00006 -0.00005 -0.00011 0.00008 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00015 -0.00039 0.00001 0.00005 0.00007 -0.00003 -0.00065 0.00011 0.00015 0.00081 0.00085 0.00081 0.00093 0.00088 0.00007 0.00019 0.00014 -0.00028 -0.00006 0.00081 0.00092 0.00095 0.00066 0.00077 0.00080 0.00020 0.00017 0.00019 0.00030 0.00027 0.00029 0.00000 -0.00002 0.00002 -0.00015 -0.00017 -0.00014 -0.00014 0.00006 -0.00018 0.00002 0.00001 -0.00005 0.00006 0.00000 0.00035 0.00013 0.00011 -0.00011 -0.00009 -0.00007 0.00018 0.00020 -0.00143 -0.00140 -0.00165 -0.00162 -0.00156 -0.00153 0.00009 0.00015 0.00006 0.00012 -0.00006 0.00003 -0.00003 0.00006 -0.00009 -0.00007 -0.00003 -0.00001 0.00065 0.00057 0.00059 0.00073 0.00065 0.00067 0.00070 0.00062 0.00064 0.00008 0.00007 0.00007 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00003 -0.00013 -0.00009 0.00000 -0.00002 -0.00008 -0.00010 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 3.45435 2.60155 2.81071 2.67504 2.62098 2.76706 2.56364 2.79883 2.79292 2.79113 2.71712 2.68021 2.72424 2.67604 2.88901 2.08687 2.09269 2.67503 2.67865 2.64661 2.06409 2.89766 2.08969 2.08749 2.08786 2.11346 2.65739 2.06708 2.69262 2.06554 2.67261 2.07450 2.66742 2.07178 2.08713 2.11685 2.08494 2.11619 2.08811 2.08662 2.67043 2.07065 2.67440 2.07081 2.07050 2.02216 1.94706 2.08153 2.25459 1.83079 1.97642 1.96823 1.95060 1.86519 2.29071 2.12728 1.82083 2.09967 2.36267 1.99076 1.83559 1.91291 1.92836 1.91654 1.87500 2.15585 2.16644 1.96089 2.09777 2.10525 2.07976 2.01873 2.14082 2.12350 1.84682 1.89687 1.91304 1.97177 1.94080 1.89336 1.93464 1.89636 1.96740 1.88695 1.90707 1.86857 2.07042 2.10643 2.10634 2.06353 2.05374 2.16591 2.08434 2.11277 2.08607 2.10412 2.08931 2.08975 2.10076 2.08431 2.09809 1.91080 1.97158 1.92954 1.88622 1.87798 1.88490 1.98164 1.91070 1.91646 1.88144 1.88721 1.88367 2.09472 2.09261 2.09583 2.09868 2.09142 2.09308 2.08831 2.09727 2.09759 0.02321 -3.11730 3.13606 -1.02477 1.04179 -0.00516 3.13385 0.00695 -3.13993 -3.13173 0.00457 1.96046 -0.15511 -2.16598 -1.18424 2.98338 0.97251 -3.13935 0.00128 -1.34879 2.86330 0.79516 2.69760 0.62651 -1.44163 3.05401 -1.12638 0.98804 -0.98328 1.11952 -3.04925 1.13605 -3.04382 -0.97881 -1.11417 0.98914 3.05416 -0.00572 3.13193 3.14056 -0.00498 -3.12922 0.02961 0.00641 -3.11795 -3.13980 0.00276 0.00664 -3.13398 0.00025 -3.14045 3.13640 -0.00430 2.40070 -0.77195 -1.81922 1.29132 0.24592 -2.92673 3.10479 -0.03711 -0.00620 3.13509 -3.10987 0.03907 0.00098 -3.13326 -3.14122 -0.00356 -0.01668 3.12098 3.13613 -1.07028 0.95762 1.06275 3.13953 -1.11575 -1.07106 1.00572 3.03363 0.00257 -3.14130 -3.13992 -0.00060 3.13680 -0.00255 -0.00089 -3.14024 0.00619 3.14000 -3.13511 -0.00129 0.00426 -3.13759 3.13844 -0.00341 -0.00090 3.13550 -3.13470 0.00170 -0.00430 -3.14069 3.13755 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.004963 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.420083e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 15 9 12 4 6 8 9 13 19 20 7 11 9 14 10 24 25 17 18 15 28 13 26 27 29 30 16 31 16 32 21 33 22 34 35 36 37 38 39 40 23 41 23 42 43 1.8279 1.3767 1.4874 1.4156 1.387 1.4642 1.3566 1.4811 1.4779 1.477 1.4378 1.4183 1.4416 1.4161 1.5288 1.1043 1.1074 1.4156 1.4175 1.4005 1.0923 1.5334 1.1058 1.1046 1.1048 1.1184 1.4062 1.0939 1.4249 1.093 1.4143 1.0978 1.4116 1.0963 1.1045 1.1202 1.1033 1.1198 1.105 1.1042 1.4131 1.0957 1.4152 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 4 4 6 3 13 13 19 3 3 7 6 6 9 3 3 3 10 10 24 2 2 4 8 8 17 6 6 15 2 2 2 13 13 26 5 5 5 12 12 29 7 7 16 1 1 11 14 14 15 10 10 21 10 10 22 5 5 5 35 35 36 5 5 5 38 38 39 17 17 23 18 18 23 21 21 22 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 12 6 8 8 9 19 20 20 7 11 11 9 14 14 10 24 25 24 25 25 4 7 7 17 18 18 15 28 28 13 26 27 26 27 27 12 29 30 29 30 30 16 31 31 11 16 16 15 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 23 42 42 22 43 43 115.8634 111.5606 119.264 129.1752 104.8932 113.2355 112.7723 111.7572 106.867 131.247 121.8854 104.3247 120.3018 135.3729 114.0659 105.1799 109.594 110.4859 109.8089 107.4264 123.5223 124.1245 112.3532 120.1884 120.6268 119.1613 115.664 122.6582 121.6702 105.8158 108.6877 109.6044 112.9693 111.2039 108.4806 110.8412 108.6568 112.7267 108.1207 109.263 107.059 118.6267 120.6881 120.6853 118.2321 117.6703 124.0972 119.4239 121.0522 119.5237 120.5568 119.7119 119.7313 120.3641 119.4256 120.209 109.4828 112.9639 110.5532 108.0723 107.5994 107.9956 113.5397 109.476 109.8051 107.7988 108.1297 107.9237 120.02 119.897 120.0816 120.2467 119.8275 119.9258 119.6498 120.1641 120.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 9 9 9 6 8 4 4 8 8 4 4 4 6 6 6 3 3 19 19 19 20 20 20 13 13 13 20 20 20 13 13 13 19 19 19 3 3 11 11 3 3 7 7 6 6 14 14 6 6 9 9 3 3 24 24 25 25 8 8 18 18 8 8 17 17 6 6 28 28 2 2 2 26 26 26 27 27 27 7 7 31 31 1 1 11 11 10 10 33 33 10 10 34 34 17 17 41 41 18 18 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 9 9 12 12 12 4 4 6 6 6 6 8 8 8 8 8 8 9 9 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 7 13 26 27 9 9 7 11 7 11 10 24 25 10 24 25 2 7 12 29 30 12 29 30 35 36 37 35 36 37 38 39 40 38 39 40 9 14 9 14 15 28 15 28 2 4 2 4 16 31 16 31 17 18 17 18 17 18 21 33 21 33 22 34 22 34 1 16 1 16 5 29 30 5 29 30 5 29 30 15 32 15 32 14 32 14 32 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 1.3385 -178.5859 179.6824 -58.718 59.6862 -0.2938 179.5935 0.3917 -179.9137 -179.4815 0.2132 112.2793 -8.9406 -124.152 -67.8559 170.9243 55.7128 -179.8554 0.077 -77.3261 164.0024 45.5053 154.5235 35.852 -82.6451 174.9703 -64.5464 56.5996 -56.3553 64.1281 -174.7259 65.0908 -174.3971 -56.0829 -63.8283 56.6838 174.998 -0.3195 179.4433 179.9509 -0.2864 -179.2921 1.6991 0.3637 -178.6451 -179.9172 0.1509 0.3744 -179.5574 0.0194 -179.9305 179.6921 -0.2578 137.632 -44.1491 -104.1392 74.0797 14.1796 -167.6015 177.8863 -2.1345 -0.3586 179.6206 -178.1792 2.2372 0.0578 -179.5258 -179.9738 -0.1999 -0.9543 178.8196 179.6495 -61.3552 54.8339 60.8494 179.8447 -63.9662 -61.4071 57.5881 173.7772 0.1424 -179.9874 -179.9078 -0.0375 179.7244 -0.1479 -0.0507 -179.9229 0.3581 179.9102 -179.6211 -0.0691 0.2441 -179.7696 179.8244 -0.1893 -0.0535 179.6491 -179.6047 0.0979 -0.2459 -179.9484 179.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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7.879654 3.936611 6.417282 9.382547 10.738303 8.496458 7.381169 8.366101 3.442741 3.443948 11.042566 12.879812 2.180242 2.182337 1.095661 5.924043 5.933962 8.661569 9.591340 5.813432 11.429454 10.704666 9.393707 9.177684 4.347205 4.350830 11.685193 11.327606 9.985346 13.284503 13.410115 13.250139 2.512915 2.512797 0.000000 0.2798151 0.1168662 0.0877274 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= 257 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13510 LenP2D= 41492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1395.72156167516 -1395.81170332887 -0.090141653711 -1395.99426513833 -0.182561809461 -1395.30589003381 0.688375104522 -1395.97688863768 -0.670998603865 -1396.06565910109 -0.088770463413 -1396.06703811694 -0.001379015846 -1396.06719828558 -0.000160168641 -1396.06721125136 -0.000012965786 -1396.06721940545 -0.000008154092 -1396.06739432418 -0.000174918723 -1396.06739905249 -0.000004728312 -1396.06739790380 0.000001148691 -1396.06739921438 -0.000001310587 -1396.06739925746 -0.000000043070 -1396.06739925887 -0.000000001419 -1396.06739925902 -0.000000000145 -1396.06739925902 -0.000000000002 -1396.06739926 18 1.390834464898e+03 -7.122233891150e+03 2.409940965177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.30129178e-01 -6.36604769e-01 -1.01049506e-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 37 38 39 40 41 42 43 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039286167 0.019470115 -0.007045002 -0.006431335 0.000405146 -0.001960674 0.013938711 0.002620223 -0.002388851 -0.025108367 -0.001437803 -0.001050216 -0.010831936 0.011716808 -0.014714434 -0.006129903 0.000761478 0.003509503 0.001311950 -0.016392710 0.011474832 -0.004986676 0.004573314 0.011663394 0.030761195 0.003732597 0.002454582 -0.000787245 0.005564547 0.009359246 -0.007933361 -0.016335412 0.010177538 -0.002045755 0.012886087 -0.008664100 -0.001940645 -0.009404224 0.012779539 -0.015157969 -0.001651975 -0.001808987 -0.021008032 -0.001409476 -0.002841463 0.006209577 0.006199289 -0.003203234 0.002432648 0.001520177 0.001625546 -0.008262097 -0.001085359 -0.000975816 0.004796734 -0.006090389 0.015388881 0.005010559 -0.009657379 0.012536753 0.011369718 -0.000385628 -0.000725497 -0.006212509 -0.005114715 -0.006069087 0.005812582 -0.005994010 -0.006391742 0.001320247 0.010031070 -0.007666299 -0.002079308 -0.003435832 -0.004696528 -0.002510270 -0.003226836 0.000699749 -0.002906851 -0.002283691 0.000734528 0.005314569 0.000015833 0.001012834 -0.000141646 -0.005701162 0.001252826 -0.000545684 -0.002939368 -0.001603212 -0.001432685 0.002061276 -0.001724750 0.001114507 0.002806878 -0.001772128 0.002260582 0.003620524 0.004486121 -0.003223914 0.000446490 0.000723724 -0.001519428 -0.001132985 0.000108433 -0.003176745 0.006677463 -0.007915503 0.001696625 -0.000453390 -0.000943526 -0.002004502 0.004681374 -0.009369531 -0.001695404 -0.001402342 -0.000434568 0.000452219 0.001724425 0.000347046 0.004738851 -0.000164092 -0.000380222 -0.002235240 -0.002899075 -0.002897874 0.002480064 -0.002917262 -0.003091828 0.039286167 0.008091298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1396.08054347707 -1396.08060519549 -0.000061718413 -1396.08072035297 -0.000115157487 -1396.08072124041 -0.000000887435 -1396.08072219340 -0.000000952994 -1396.08072393934 -0.000001745941 -1396.08072408458 -0.000000145233 -1396.08072409261 -0.000000008032 -1396.08072409304 -0.000000000432 -1396.08072409303 0.000000000007 -1396.08072409306 -0.000000000026 -1396.08072409 11 1.390131612032e+03 -7.070204189042e+03 2.384240836005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699717 -18.798510 -14.070293 -14.026095 -13.994258 -9.982867 -9.969434 -9.955346 -9.952082 -9.947948 -9.923797 -9.923597 -9.922935 -9.922415 -9.920092 -9.916153 -9.913477 -9.913038 -9.912820 -9.912797 -9.912029 -9.911618 -9.909689 -9.178750 -7.004486 -6.990801 -6.990459 -0.988060 -0.951759 -0.839055 -0.808116 -0.795175 -0.771026 -0.762295 -0.709749 -0.696397 -0.681636 -0.679201 -0.678246 -0.638659 -0.628160 -0.596204 -0.576483 -0.556616 -0.551114 -0.536296 -0.525567 -0.515721 -0.485420 -0.469408 -0.468357 -0.446653 -0.439995 -0.428552 -0.422166 -0.416296 -0.411659 -0.406976 -0.403955 -0.400075 -0.392202 -0.390735 -0.379426 -0.372056 -0.367881 -0.353188 -0.347100 -0.344758 -0.335803 -0.330837 -0.326304 -0.324655 -0.319040 -0.317040 -0.308951 -0.305716 -0.297211 -0.286336 -0.278211 -0.267153 -0.250107 -0.239591 -0.232419 -0.227643 -0.216108 -0.182067 -0.164242 -0.066014 -0.046583 -0.044305 -0.028356 -0.014333 0.019266 0.035526 0.070290 0.083820 0.088219 0.091202 0.093435 0.101640 0.105739 0.107126 0.108642 0.114682 0.124892 0.126764 0.129497 0.134104 0.139505 0.140542 0.144206 0.149147 0.151220 0.156533 0.163341 0.168269 0.174191 0.178193 0.183258 0.188364 0.191250 0.198342 0.209268 0.215071 0.216669 0.222415 0.226208 0.227512 0.236146 0.240642 0.252920 0.253540 0.260594 0.263780 0.268548 0.273981 0.278088 0.283663 0.287688 0.292149 0.303194 0.309018 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97459 1.01034 1.08739 0.92987 1.78585 1.79944 1.80227 0.22865 0.22773 0.22779 0.70786 0.87942 0.91245 0.64657 0.90699 0.97287 1.13232 0.85937 0.94566 0.89435 0.97576 1.19392 1.26553 0.17352 0.38472 0.43555 1.15920 0.83098 0.82140 0.74612 0.90326 1.03234 1.12339 0.07923 0.19931 0.32021 1.15998 0.83005 0.89729 0.82678 0.81685 1.04898 0.97441 0.00457 0.25330 0.28627 1.15938 0.83099 0.83119 0.72151 0.91037 0.91721 1.18505 0.09019 0.07385 0.37189 1.17431 0.81393 0.76143 0.31371 0.94706 0.82623 0.83044 -0.17701 0.01345 0.12211 1.17423 0.81386 0.74558 0.48151 0.88012 0.90392 0.86761 -0.07934 0.03593 0.15419 1.17426 0.81416 0.73034 0.70370 0.92240 0.85578 0.88428 0.18093 0.14429 0.14277 1.17430 0.81400 0.77529 0.24536 0.81458 0.88267 0.86271 -0.00556 0.14945 0.18298 1.17441 0.81403 0.75747 0.38241 0.89228 0.81105 0.87860 -0.16207 0.10136 -0.12490 1.17429 0.81409 0.74603 0.51928 0.92562 0.87967 0.84006 0.15072 0.06958 0.19543 1.17444 0.81408 0.75139 0.61645 0.79306 0.84039 0.94146 0.03181 0.12107 0.18157 1.17433 0.81416 0.73190 0.63638 0.82738 0.88093 0.92592 0.03879 0.12858 0.21204 1.17438 0.81404 0.75354 0.54825 0.93625 0.87187 0.80083 0.13819 0.10693 0.19170 1.17452 0.81396 0.75184 0.64538 0.77988 0.88421 0.85808 -0.05007 0.03072 0.17226 1.17436 0.81413 0.74984 0.52535 0.88904 0.90153 0.83187 -0.04500 0.19149 0.21599 1.17439 0.81407 0.75093 0.55799 0.89625 0.82240 0.89415 0.09704 0.21642 0.21527 1.17438 0.81404 0.75213 0.55577 0.92250 0.81043 0.88082 0.20361 0.16127 0.08311 1.17430 0.81434 0.73432 0.68854 0.94825 0.83567 0.89041 0.22364 0.12130 0.18238 1.17431 0.81435 0.73489 0.68270 0.82207 0.91535 0.93388 0.11752 0.20563 0.21254 1.17442 0.81416 0.75627 0.52067 0.91698 0.80711 0.87831 0.16000 0.15531 0.03135 1.17442 0.81414 0.75622 0.52436 0.89561 0.80942 0.89746 0.00177 0.17500 0.17279 1.17442 0.81417 0.75599 0.53350 0.90169 0.81624 0.88332 0.06188 0.21033 0.08937 0.50639 0.23421 0.51217 0.26110 0.51512 0.26426 0.51158 0.24960 0.50919 0.21381 0.51438 0.26232 0.50994 0.29276 0.51250 0.22796 0.51140 0.23476 0.51585 0.25327 0.51387 0.23452 0.51301 0.26138 0.50818 0.30145 0.51531 0.26082 0.50919 0.30145 0.51303 0.26423 0.51377 0.25744 0.51586 0.25574 0.51581 0.25606 0.51562 0.25367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.067942 -0.260704 -0.215428 -0.098475 -0.091626 0.374361 0.022393 -0.552909 0.104206 0.475383 -0.314762 -0.265716 -0.370400 -0.335973 -0.060798 -0.248582 -0.438894 -0.358076 -0.613144 -0.613230 -0.214577 -0.221188 -0.240916 0.259399 0.226731 0.220614 0.238819 0.277001 0.223296 0.197297 0.259533 0.253838 0.230880 0.251614 0.225603 0.190375 0.223869 0.189367 0.222736 0.228782 0.228408 0.228121 0.230716 0.00000 -6.47806589e-01 -7.65882213e-01 2.63504913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6466 -1.9467 0.0670 2.5505 -126.9329 -142.3741 -139.7553 -11.1321 9.2273 2.3278 9.4212 -6.0200 -3.4012 -11.1321 9.2273 2.3278 -139.5488 -29.9946 53.9927 -30.2897 -73.9571 24.2002 0.7705 -19.2945 -15.9983 3.5305 -10053.9294 -4307.1367 -748.2359 -180.4424 285.6727 1.5337 267.6975 163.1468 262.3945 -2482.0915 -1980.8178 -783.1288 160.3288 -13.3959 -14.8724 0 -1396.0807241 5.444E-9 1.139E-5 7.0044165,-4.4757243,-2.5286922,-8.2764531,6.8602985,1.7306498 C01[X(C18H20Cl1N3O1)] -0.6478066 -0.7658822 0.0263505 @ 0.000014381 0.000007879 -0.000003468 -0.000025574 -0.000005010 -0.000017333 -0.000019737 -0.000018247 -0.000018294 0.000033152 0.000011697 -0.000005084 -0.000001410 0.000002926 -0.000017395 0.000007904 0.000007772 -0.000002451 -0.000004081 -0.000012350 0.000031459 0.000019511 -0.000004334 0.000035137 0.000001397 0.000020949 -0.000009994 0.000003276 0.000017089 0.000027372 -0.000026808 -0.000014353 -0.000008503 -0.000006886 0.000004165 0.000008963 0.000017561 0.000005396 0.000007707 -0.000009607 0.000004647 -0.000007451 0.000007321 0.000003493 -0.000004413 -0.000012439 -0.000008260 -0.000001208 -0.000000619 0.000002876 -0.000011220 0.000000530 -0.000024061 -0.000017722 0.000013520 -0.000038060 0.000003602 -0.000016971 0.000015840 0.000022441 0.000011853 -0.000007824 -0.000013095 -0.000014928 0.000009276 -0.000000788 0.000009191 0.000003866 0.000018643 -0.000006859 0.000008659 -0.000011609 0.000003803 -0.000005750 0.000000408 0.000008284 -0.000000661 -0.000004928 -0.000008530 -0.000003780 -0.000000811 0.000007103 0.000005394 -0.000001955 0.000002149 0.000002160 0.000007161 -0.000014929 -0.000008594 -0.000000934 0.000003012 0.000001248 -0.000002993 0.000002113 0.000002987 -0.000003695 -0.000005208 0.000002328 0.000010475 0.000001026 0.000005837 0.000007533 0.000002768 0.000005410 0.000002881 -0.000001529 0.000002305 -0.000003705 0.000000028 0.000001600 0.000001389 -0.000001768 -0.000000097 -0.000005630 0.000007870 -0.000002277 -0.000004657 -0.000000073 0.000000108 -0.000002919 -0.000000865 0.000003921 0.000000988 0.000002737 -0.000004953 -0.000001544 -0.000001670 -0.000001218 -0.000002355 309.66509999999977 AuxInfo=1/0/N:19,20,23,21,22,17,18,16,14,13,12,11,8,10,15,7,6,9,1,4,5,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONN2NC3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3;s2s4s7;s8;s6;s2;s5s12;s7;s1s11;s14s15;s10;s10;s5;s5;s17;s18;s21s22;s8;s8;s12;s12;s11;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000200262 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:19,20,23,21,22,17,18,16,14,13,12,11,8,10,15,7,6,9,1,4,5,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONN2NC3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3;s2s4s7;s8;s6;s2;s5s12;s7;s1s11;s14s15;s10;s10;s5;s5;s17;s18;s21s22;s8;s8;s12;s12;s11;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1304.inp" -scrdir="/scratch/" chk=000200262-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200262 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000045 0.085101 0.026305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.7510158898 278 644 278 87 87 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:19,20,23,21,22,17,18,16,14,13,12,11,8,10,15,7,6,9,1,4,5,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONN2NC3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3;s2s4s7;s8;s6;s2;s5s12;s7;s1s11;s14s15;s10;s10;s5;s5;s17;s18;s21s22;s8;s8;s12;s12;s11;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071196 0.000000 5.329807 3.533093 0.000000 6.390399 2.407987 1.415580 0.000000 10.810321 3.742374 6.599379 5.188365 0.000000 4.078830 3.608043 1.386962 2.317442 7.140560 0.000000 4.612099 2.490013 2.268979 2.325132 6.209029 1.437830 0.000000 5.926340 4.846897 1.464228 2.484810 7.503671 2.575530 3.708545 0.000000 6.010869 1.376661 2.198049 1.356615 4.892616 2.274049 1.441616 3.584721 0.000000 5.990770 5.779057 2.511358 3.536544 8.426503 3.279824 4.488013 1.528812 4.526510 0.000000 2.779351 4.913925 2.555220 3.709013 8.528222 1.418307 2.496665 3.247735 3.638134 3.591021 0.000000 8.411092 1.487385 4.168665 2.782594 2.482120 4.659623 3.800254 5.212403 2.427749 6.175469 6.052935 0.000000 9.455793 2.409720 5.639642 4.285097 1.481104 5.967640 4.898651 6.738145 3.693978 7.673156 7.309472 1.533375 0.000000 4.107953 3.224999 3.609533 3.722031 6.911173 2.475344 1.416094 4.992823 2.643742 5.643885 2.901572 4.693928 5.482983 0.000000 1.827921 5.252503 3.735389 4.646917 8.987745 2.386133 2.784677 4.617470 4.186000 4.928305 1.400523 6.583188 7.646641 2.444679 0.000000 2.791164 4.601325 4.176167 4.689810 8.310182 2.815293 2.427121 5.358389 3.841544 5.823441 2.495830 6.049342 6.887940 1.406229 1.424876 0.000000 6.160678 7.125091 3.708718 4.862802 9.804268 4.276634 5.620579 2.552959 5.828792 1.415579 4.179568 7.553675 9.061636 6.656958 5.477782 6.593792 0.000000 6.417997 5.626694 3.007695 3.682112 8.114507 3.671609 4.594976 2.560159 4.528485 1.417459 4.120274 5.978451 7.385378 5.693995 5.283061 5.985323 2.443049 0.000000 11.335945 4.413758 6.961453 5.574977 1.477945 7.599809 6.771407 7.747642 5.435815 8.448471 8.988387 3.139202 2.470861 7.545536 9.522423 8.918774 9.831037 7.929174 0.000000 11.850689 4.838587 7.905238 6.510572 1.477006 8.349316 7.313301 8.857340 6.086948 9.843575 9.705060 3.766093 2.463477 7.847028 10.049427 9.248598 11.214854 9.565491 2.446260 0.000000 6.736309 8.143488 4.888777 5.980833 10.766695 5.340821 6.631524 3.856865 6.885931 2.457569 5.111813 8.571686 10.044209 7.571398 6.274381 7.413799 1.414271 2.825349 10.644250 12.208721 0.000000 6.965332 6.865453 4.375472 5.062923 9.251144 4.863179 5.781113 3.857984 5.820748 2.454481 5.056471 7.217831 8.558295 6.733051 6.097713 6.870658 2.820817 1.411555 8.914846 10.710201 2.445101 0.000000 7.119225 8.033793 5.160359 6.066396 10.521537 5.589051 6.702816 4.369332 6.885317 2.840954 5.496312 8.428401 9.823424 7.607262 6.556274 7.540553 2.448860 2.451094 10.234976 11.982446 1.413145 1.415217 0.000000 6.986750 4.844529 2.051910 2.457739 6.987778 3.386684 4.266840 1.104333 3.765945 2.176824 4.265290 4.887761 6.415470 5.642394 5.596678 6.198509 3.176088 2.970129 7.185697 8.351268 4.410517 4.262451 4.850651 0.000000 5.708761 5.491982 2.111361 3.232441 8.224869 2.886892 4.130629 1.107403 4.205975 2.170502 3.230518 5.929206 7.435743 5.294927 4.591265 5.479446 2.636986 3.457247 8.600329 9.513619 4.046747 4.620175 4.858947 1.782802 0.000000 8.601655 2.118761 4.068823 2.700188 2.790873 4.736262 4.078565 4.950159 2.692353 5.710596 6.134038 1.105817 2.213023 5.100949 6.791675 6.394025 7.111501 5.333917 2.901619 4.233721 8.018494 6.490320 7.753031 4.552853 5.813008 0.000000 8.601533 2.129582 4.099135 2.742034 2.768222 4.754099 4.085980 4.983704 2.713050 6.132299 6.147238 1.104649 2.190153 5.093081 6.792699 6.385477 7.445180 6.160394 3.613113 3.951118 8.570379 7.477795 8.587536 4.527922 5.571299 1.793739 0.000000 2.919263 5.815038 2.924896 4.269704 9.314621 2.208298 3.498341 3.103617 4.479007 3.193211 1.092265 6.833368 8.172720 3.993554 2.181932 3.483957 3.433231 3.944455 9.715045 10.542003 4.331041 4.740179 4.911820 4.196223 2.885369 6.821980 6.845530 0.000000 9.410479 2.630422 5.949572 4.671214 2.112177 6.136397 4.980890 7.116123 3.928737 8.179386 7.416764 2.150750 1.104840 5.397479 7.636138 6.783833 9.531135 8.032516 3.393823 2.535645 10.594365 9.264779 10.478171 6.853124 7.684969 3.099469 2.487282 8.326675 0.000000 9.381421 2.597648 5.953285 4.676935 2.173550 6.123016 4.954217 7.133763 3.912354 7.910891 7.399591 2.175663 1.118379 5.356705 7.608661 6.746099 9.316203 7.460243 2.678808 2.955286 10.197272 8.530394 9.849565 6.923916 7.899090 2.579653 3.104133 8.311216 1.787848 0.000000 4.969178 3.097063 4.455529 4.273588 6.536720 3.471372 2.186994 5.892609 3.001214 6.585630 3.995424 4.571842 5.062573 1.093852 3.443745 2.178062 7.668489 6.527755 7.232959 7.325256 8.570498 7.559772 8.524241 6.430775 6.248687 5.100706 5.084255 5.087377 4.873869 4.821062 0.000000 2.890553 5.381194 5.268717 5.734116 9.000786 3.907534 3.429901 6.441252 4.792215 6.857819 3.465651 6.861187 7.542020 2.181257 2.181731 1.093033 7.566365 6.977698 9.641513 9.836000 8.315661 7.776180 8.413729 7.290665 6.525547 7.261409 7.246445 4.359716 7.357103 7.313260 2.528256 0.000000 6.171746 7.517557 3.996673 5.215813 10.227674 4.528114 5.931537 2.753459 6.191509 2.179311 4.312749 7.958726 9.482877 6.943299 5.610996 6.804458 1.097772 3.438883 10.378654 11.596051 2.178344 3.918574 3.441579 3.358190 2.380895 7.629905 7.720160 3.451016 9.856442 9.828596 7.983972 7.762696 0.000000 6.617694 4.741709 2.749449 3.036614 7.121123 3.450588 4.062166 2.758948 3.786425 2.176717 4.204593 5.038468 6.391014 5.196458 5.263602 5.712529 3.435286 1.096338 6.900294 8.570780 3.921676 2.179852 3.445320 2.998622 3.809921 4.340174 5.334874 4.309810 7.090693 6.417465 5.906442 6.706237 4.342946 0.000000 12.336183 5.413596 7.773571 6.389032 2.119677 8.515132 7.758944 8.435377 6.383711 9.139960 9.918517 4.050272 3.415787 8.587794 10.518012 9.959305 10.488567 8.644654 1.104470 2.667119 11.292935 9.602726 10.893871 7.767145 9.270912 3.789668 4.320110 10.597624 4.215127 3.731518 8.297077 10.703531 11.015189 7.652535 0.000000 11.526916 4.733294 7.485451 6.139634 2.175077 7.984970 7.055821 8.365163 5.830529 8.960108 9.326551 3.700096 2.820629 7.677718 9.743170 9.040046 10.360053 8.311107 1.120177 2.788295 11.094259 9.207017 10.575397 7.902717 9.260935 3.456071 4.391514 10.104599 3.718277 2.572894 7.262892 9.679693 10.976745 7.240589 1.800625 0.000000 10.752186 4.088806 6.195019 4.854058 2.132270 6.931082 6.251129 6.882582 4.896693 7.487055 8.314486 2.818072 2.715162 7.156091 8.953041 8.481032 8.857672 6.921497 1.103313 3.404838 9.624032 7.876005 9.189428 6.304576 7.789715 2.223056 3.315947 8.970288 3.766837 2.924660 6.987605 9.276979 9.446067 5.905055 1.781586 1.798818 0.000000 12.089235 5.176984 8.455280 7.082082 2.180988 8.773554 7.633591 9.499124 6.504660 10.406535 10.089831 4.300260 2.824121 8.011691 10.315129 9.405664 11.802350 10.023595 2.793970 1.119826 12.739492 11.108124 12.425667 9.074235 10.196945 4.732108 4.706061 10.981514 2.887033 2.896101 7.374426 9.902010 12.242144 8.987376 3.110036 2.671864 3.820021 0.000000 12.802859 5.759486 8.615244 7.206688 2.119163 9.179283 8.228269 9.448328 6.937441 10.423491 10.561584 4.545415 3.410603 8.849390 10.989428 10.250719 11.775509 10.144809 2.669512 1.104988 12.756192 11.265665 12.526281 8.839094 10.109337 4.870487 4.600189 11.348042 3.570627 3.933308 8.376252 10.876025 12.150659 9.165903 2.411639 3.112621 3.661168 1.797634 0.000000 11.660295 4.836626 7.904296 6.555934 2.122727 8.277784 7.217842 8.892223 6.066984 10.001380 9.595566 3.916457 2.690501 7.683450 9.886871 9.058558 11.342055 9.862961 3.399962 1.104196 12.420723 11.082988 12.305887 8.421646 9.439272 4.615921 3.914254 10.449987 2.302364 3.343750 7.138615 9.610587 11.631453 8.913168 3.658424 3.809486 4.234262 1.800774 1.786403 0.000000 7.156834 9.165958 5.824435 6.975134 11.816164 6.213631 7.555817 4.730155 7.880950 3.447779 5.824350 9.611291 11.096233 8.439087 6.931157 8.161657 2.178457 3.921080 11.711334 13.253157 1.095746 3.439875 2.179427 5.277772 4.727939 9.081932 9.564800 4.923841 11.618985 11.269326 9.468099 9.016711 2.504860 5.017399 12.341542 12.179013 10.689558 13.803733 13.791096 13.440149 0.000000 7.539779 7.068354 5.049797 5.537507 9.259258 5.475645 6.194412 4.733942 6.171700 3.445350 5.741203 7.376785 8.604428 7.067837 6.648542 7.271594 3.916627 2.175327 8.778199 10.707245 3.438565 1.095819 2.179679 5.058618 5.586792 6.564937 7.769005 5.556502 9.387191 8.458847 7.792497 8.119785 5.014379 2.508239 9.463546 8.958400 7.740292 11.019939 11.251354 11.171590 4.346446 0.000000 7.789090 8.991737 6.226824 7.104781 11.415813 6.590480 7.666849 5.464968 7.879654 3.936612 6.417282 9.382547 10.738304 8.496458 7.381169 8.366101 3.442741 3.443949 11.042566 12.879812 2.180242 2.182337 1.095661 5.924043 5.933962 8.661568 9.591341 5.813432 11.429453 10.704666 9.393707 9.177684 4.347206 4.350831 11.685193 11.327605 9.985345 13.284503 13.410116 13.250139 2.512915 2.512797 0.000000 C18H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:19,20,23,21,22,17,18,16,14,13,12,11,8,10,15,7,6,9,1,4,5,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONN2NC3C3CC3C3C3CCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3;s2s4s7;s8;s6;s2;s5s12;s7;s1s11;s14s15;s10;s10;s5;s5;s17;s18;s21s22;s8;s8;s12;s12;s11;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2798151 0.1168662 0.0877274 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= 16653 NPrTT= 83978 LenC2= 13510 LenP2D= 41492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 255 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1395.75665432284 -1395.83532918430 -0.078674861460 -1396.00908059446 -0.173751410168 -1395.32218111461 0.686899479858 -1395.99086427556 -0.668683160954 -1396.07889396150 -0.088029685941 -1396.08057350653 -0.001679545028 -1396.08073511388 -0.000161607349 -1396.08074702644 -0.000011912565 -1396.08075455957 -0.000007533128 -1396.08070135182 0.000053207750 -1396.08070524212 -0.000003890304 -1396.08070406690 0.000001175222 -1396.08070546589 -0.000001398990 -1396.08070549369 -0.000000027795 -1396.08070549635 -0.000000002669 -1396.08070549653 -0.000000000178 -1396.08070549660 -0.000000000068 -1396.08070550 18 1.390131640621e+03 -7.070204064009e+03 2.384240702001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.13D+02 9.45D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.93D+02 3.15D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 8.24D-01 1.04D-01. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.68D-04 2.18D-03. 91 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 9.88D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 6.07D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.60D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.920 -3.761 225.418 4.369 7.848 161.525 511.505 -6.516 403.805 22.738 40.966 312.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.600S Sun Nov 5 12:43:40 2017 -100.69972 -18.79851 -14.07027 -14.02609 -13.99425 -9.98286 -9.96943 -9.95534 -9.95208 -9.94795 -9.92380 -9.92360 -9.92294 -9.92242 -9.92010 -9.91615 -9.91349 -9.91305 -9.91282 -9.91279 -9.91204 -9.91162 -9.90970 -9.17875 -7.00449 -6.99081 -6.99046 -0.98806 -0.95176 -0.83905 -0.80812 -0.79518 -0.77103 -0.76230 -0.70975 -0.69640 -0.68164 -0.67920 -0.67825 -0.63866 -0.62816 -0.59620 -0.57648 -0.55662 -0.55111 -0.53630 -0.52557 -0.51572 -0.48542 -0.46941 -0.46836 -0.44665 -0.44000 -0.42855 -0.42217 -0.41630 -0.41166 -0.40698 -0.40395 -0.40008 -0.39220 -0.39074 -0.37943 -0.37206 -0.36788 -0.35319 -0.34710 -0.34476 -0.33580 -0.33084 -0.32630 -0.32466 -0.31904 -0.31704 -0.30895 -0.30572 -0.29721 -0.28633 -0.27821 -0.26715 -0.25011 -0.23959 -0.23242 -0.22765 -0.21611 -0.18207 -0.16424 -0.06601 -0.04659 -0.04431 -0.02836 -0.01433 0.01927 0.03553 0.07029 0.08381 0.08821 0.09120 0.09344 0.10164 0.10576 0.10713 0.10865 0.11468 0.12489 0.12676 0.12950 0.13411 0.13950 0.14055 0.14421 0.14916 0.15123 0.15653 0.16334 0.16827 0.17419 0.17820 0.18326 0.18835 0.19126 0.19835 0.20925 0.21507 0.21666 0.22241 0.22620 0.22751 0.23615 0.24065 0.25294 0.25354 0.26059 0.26379 0.26852 0.27395 0.27811 0.28359 0.28770 0.29215 0.30320 0.30902 0.30945 0.32070 0.32260 0.32616 0.33583 0.33856 0.34282 0.34544 0.34721 0.35593 0.36104 0.36174 0.36440 0.37377 0.37646 0.38164 0.38426 0.38677 0.39394 0.39782 0.40038 0.40469 0.41240 0.41370 0.41791 0.42965 0.43566 0.44103 0.44328 0.46187 0.46779 0.47526 0.48453 0.49101 0.49504 0.50118 0.51188 0.52712 0.53625 0.54507 0.56048 0.58743 0.59429 0.60819 0.61320 0.61980 0.62926 0.63915 0.65185 0.65815 0.66315 0.67771 0.69178 0.69902 0.70344 0.70941 0.73639 0.75339 0.77250 0.78359 0.79561 0.81008 0.83891 0.85809 0.86910 0.88196 0.89134 0.89931 0.90147 0.91078 0.91707 0.92744 0.93866 0.95841 0.96987 0.97401 0.99218 0.99616 1.00812 1.01774 1.03155 1.03399 1.06233 1.07172 1.07974 1.09842 1.11249 1.11510 1.12819 1.13583 1.14721 1.14838 1.17479 1.17776 1.19726 1.20220 1.24389 1.26202 1.27256 1.28851 1.32802 1.35290 1.37677 1.41751 1.47564 1.48731 1.50322 1.55857 1.79957 5.87814 5.91327 5.91412 8.81777 22.26594 22.30632 22.49220 22.50329 22.52541 22.55005 22.55219 22.57119 22.58894 22.59974 22.61036 22.63782 22.65021 22.67446 22.69136 22.69838 22.76951 22.78541 31.50205 31.51348 31.54939 41.55838 217.72072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.067930 -0.260691 -0.215520 -0.098488 -0.091573 0.374604 0.022058 -0.552966 0.104291 0.475454 -0.314774 -0.265655 -0.370624 -0.335801 -0.060868 -0.248534 -0.438859 -0.358035 -0.613071 -0.613261 -0.214573 -0.221252 -0.240886 0.259374 0.226716 0.220622 0.238811 0.277054 0.223334 0.197345 0.259487 0.253827 0.230895 0.251541 0.225597 0.190379 0.223849 0.189350 0.222743 0.228789 0.228398 0.228140 0.230704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C -0.067930 -0.260691 -0.215520 -0.098488 -0.091573 0.374604 0.022058 -0.066876 0.104291 0.475454 -0.037721 0.193778 0.050055 -0.076314 -0.060868 0.005293 -0.207964 -0.106494 0.026754 0.027621 0.013824 0.006888 -0.010182 0.00000 6.38658434e-01 -7.67565846e-01 9.97829057e-02 3.02919672e+02 -3.76084025e+00 2.25417690e+02 4.36857620e+00 7.84777084e+00 1.61525065e+02 -4.0078 -2.7987 -0.0018 -0.0017 -0.0015 5.2011 11.0250 21.9495 25.1943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7464 21.8615 25.1707 26.8280 39.8276 46.7558 77.1965 96.5159 124.8690 132.8330 147.8430 166.8704 192.2396 212.8901 214.4654 234.6650 240.2123 274.8282 291.6323 301.7896 331.0019 348.3812 383.6393 387.9518 403.8790 425.6012 435.5628 448.5352 462.7385 543.6716 562.9424 584.0455 600.0569 615.7915 627.6780 662.0620 693.0571 707.7595 737.2138 750.4575 771.4874 799.0193 804.5248 808.7942 817.5270 844.5834 845.9179 855.7609 907.4033 930.8071 950.3764 954.2359 979.4489 989.8479 998.9188 1025.6857 1028.8169 1034.2168 1036.9588 1051.5352 1063.3508 1074.3353 1088.6874 1091.4107 1096.5645 1139.3392 1143.2962 1168.0768 1172.4164 1173.6042 1186.2851 1206.2143 1238.8470 1245.4711 1267.3669 1283.3702 1289.0812 1311.2662 1319.0348 1329.0283 1347.1670 1374.0012 1384.1331 1389.6094 1403.5090 1419.3700 1427.9650 1443.6171 1444.5248 1453.9582 1460.7642 1466.8689 1470.2674 1474.3449 1476.2953 1483.9391 1484.5617 1486.9119 1512.6632 1575.8020 1597.3593 1615.2133 1623.3418 2851.4186 2860.5166 2882.5193 2989.3627 3003.5293 3020.8440 3029.4789 3043.3832 3060.5617 3075.8445 3080.9268 3087.0459 3112.4421 3125.0177 3136.2413 3147.7831 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