Gaussian 09 GINC-KIMIK2030 CBGUSER 000200974 EM64L-G09RevD.01 4-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 328.5802609999998 0 1 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4035.inp" -scrdir="/scratch/" chk=000200974.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200974 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 31 16 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 1 1 1 1 34.9688527 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 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 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 1 2 2 2 2 3 4 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 14 3 4 5 11 15 16 8 8 22 10 11 23 24 12 25 26 27 28 13 29 30 14 31 32 33 34 17 35 36 18 19 37 38 39 20 40 21 41 22 42 22 43 1.7984 1.6412 1.6999 1.4726 1.853 1.4489 1.3654 1.2212 1.2223 1.4683 1.5381 1.5262 1.1136 1.1111 1.5339 1.1072 1.1074 1.1076 1.1129 1.5341 1.1076 1.1096 1.5208 1.1104 1.1102 1.106 1.1059 1.5154 1.1134 1.105 1.4051 1.4141 1.101 1.0988 1.0977 1.3904 1.1004 1.386 1.0884 1.4073 1.0976 1.4095 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 6 7 10 10 10 11 11 23 9 9 9 12 12 25 2 2 2 9 9 27 10 10 10 13 13 29 12 12 12 14 14 31 1 1 1 13 13 33 3 3 3 17 17 35 4 4 18 15 15 15 37 37 38 16 16 20 16 16 21 18 18 22 19 19 22 8 8 20 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 11 5 11 11 15 16 7 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 102.9899 110.5735 109.8709 115.2102 96.2754 119.9929 121.4071 122.4971 124.4757 117.8456 117.6787 110.624 108.7728 108.919 110.9898 111.5701 105.8082 111.1573 110.0088 109.7854 109.8825 110.0575 105.8124 108.5225 111.5961 109.4049 111.9472 110.6853 104.6416 111.3302 110.1093 109.9962 109.9676 109.6421 105.6396 112.1792 109.8739 109.9849 109.9126 109.0559 105.6224 109.659 106.8909 107.0565 111.8774 112.5493 108.5399 112.1362 99.9743 110.3706 111.6076 113.0123 108.97 125.5003 112.6357 121.8417 111.1992 113.3093 111.1451 106.5307 106.9979 107.3219 118.6413 121.8511 119.4999 119.008 119.3958 121.5933 119.9707 120.5065 119.5227 119.5513 121.0015 119.4471 119.6518 119.3647 120.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 3 5 11 3 3 3 4 4 4 5 5 5 2 2 2 2 2 6 6 7 7 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 4 4 19 19 4 4 18 18 16 16 40 40 16 16 41 41 18 18 42 42 19 19 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 15 15 15 16 16 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 16 16 16 9 27 28 9 27 28 9 27 28 17 35 36 18 19 20 21 20 21 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 8 21 8 21 8 20 8 20 62.2786 -174.1146 -39.4136 81.6277 -38.8502 -166.2677 -66.2113 57.6064 172.9259 -172.4831 -48.6654 66.6541 63.5833 -172.5991 -57.2795 -72.2679 169.3602 54.6908 18.0058 -163.6921 0.0739 -179.7141 -179.8491 0.3629 -178.1128 -56.173 59.8786 59.7359 -178.3243 -62.2727 -55.1401 66.7998 -177.1486 -179.5311 56.8614 -59.4625 -58.6884 177.7041 61.3802 59.0491 -64.5584 179.1177 -179.2098 -56.9763 59.0471 58.7768 -178.9896 -62.9662 -57.3595 64.8741 -179.1025 -178.7416 -56.1629 59.696 58.943 -178.4783 -62.6194 -56.7931 65.7856 -178.3554 69.222 -172.3583 -49.8291 -53.3347 65.085 -172.3858 -168.685 -50.2653 72.2639 -46.9135 73.0479 -166.0048 64.3248 -175.7139 -54.7666 -172.4385 -52.4771 68.4702 178.7114 -0.2776 0.5561 -178.4328 -178.7373 0.656 -0.3644 179.0289 -0.1754 179.9697 178.8379 -1.0171 -0.2064 179.9216 -179.5858 0.5422 179.8268 -0.3886 -0.3168 179.4678 -179.6321 0.5827 0.242 -179.5432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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= 82333 LenC2= 12700 LenP2D= 38323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.04D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00223 0.00254 0.00308 0.00324 0.00422 0.00480 0.00506 0.00561 0.00685 0.00789 0.01634 0.01960 0.01987 0.02028 0.02068 0.02081 0.02104 0.02138 0.02162 0.02187 0.03400 0.03510 0.03539 0.03631 0.03810 0.04788 0.04810 0.04825 0.04853 0.04902 0.05334 0.05597 0.05644 0.05781 0.05928 0.06040 0.06944 0.08184 0.08262 0.08282 0.08421 0.08638 0.09606 0.09972 0.11639 0.12039 0.12137 0.12158 0.12169 0.12423 0.13278 0.14035 0.15568 0.15808 0.15962 0.15985 0.16000 0.16010 0.16023 0.16051 0.16110 0.18781 0.20454 0.21475 0.21839 0.21938 0.21983 0.22028 0.22122 0.22298 0.22497 0.22814 0.22964 0.23741 0.23826 0.24990 0.25055 0.25176 0.25510 0.27069 0.28833 0.29059 0.29194 0.30128 0.30360 0.31487 0.32221 0.32307 0.32480 0.32485 0.32533 0.32595 0.32627 0.32759 0.32854 0.32891 0.32893 0.33034 0.33041 0.33102 0.33372 0.33663 0.33739 0.33953 0.33984 0.34065 0.34170 0.34927 0.35441 0.37755 0.39370 0.40744 0.41893 0.42412 0.44480 0.45369 0.46267 0.48010 0.57581 0.64134 0.91563 0.94622 RFO step: Lambda=-8.00387554D-09. 1 2 0.00055454 0.00000029 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.59187 3.27015 3.36927 2.99790 3.52612 2.82412 2.65551 2.44317 2.44509 2.79101 2.92182 2.91709 2.09269 2.09283 2.91950 2.09763 2.09721 2.08641 2.08789 2.91730 2.09669 2.09259 2.88787 2.09240 2.10107 2.07925 2.08120 2.88965 2.08512 2.09490 2.68360 2.68035 2.08432 2.08407 2.09109 2.65783 2.06781 2.65315 2.06649 2.67016 2.06564 2.67278 2.06529 1.82320 1.93052 1.89077 2.03205 1.70496 2.05757 2.14341 2.19822 2.16158 2.06197 2.05964 1.94320 1.91279 1.91111 1.91459 1.91956 1.86076 1.96077 1.91209 1.90970 1.90553 1.91413 1.85883 1.95664 1.88098 1.83875 1.95448 1.94460 1.88275 1.96177 1.91231 1.91406 1.90975 1.90195 1.86127 1.99655 1.92123 1.90904 1.90723 1.86516 1.85895 1.93820 1.82353 1.82979 1.96516 1.96813 1.92893 1.93375 1.80836 1.93055 1.94328 1.94514 1.89806 2.15968 2.00907 2.11426 1.92382 1.94750 1.91546 1.89625 1.88899 1.89054 2.07647 2.09923 2.10742 2.09033 2.07651 2.11633 2.08650 2.11379 2.08289 2.07478 2.12338 2.08503 2.08203 2.07716 2.12399 0.78788 2.98735 -1.01600 1.51456 -0.61974 -2.82679 -1.06288 1.09568 3.10237 -2.94908 -0.79052 1.21618 1.14511 -2.97952 -0.97282 -1.72959 2.46783 0.43649 0.22862 -2.93320 -0.00177 -3.14064 3.14061 0.00174 -3.10015 -0.97908 1.05271 1.06167 -3.10045 -1.06866 -0.97367 1.14740 -3.10400 -3.06884 1.09755 -1.01295 -0.94852 -3.06532 1.10737 1.09277 -1.02403 -3.13452 -3.13593 -1.00867 1.02869 1.02245 -3.13348 -1.09611 -1.00812 1.11914 -3.12668 -3.13066 -0.97547 1.06133 1.02380 -3.10419 -1.06739 -1.00520 1.15000 -3.09639 1.14508 -3.10012 -0.90273 -1.01762 1.02037 -3.06543 -3.02255 -0.98456 1.21284 -0.92674 1.18181 -3.00564 1.07603 -3.09860 -1.00287 -3.08446 -0.97591 1.11983 3.12981 0.00069 0.00962 -3.11950 -3.12671 0.00822 -0.00478 3.13015 -0.00628 3.14075 3.12278 -0.01337 -0.00333 3.14072 -3.13810 0.00595 -3.14059 -0.00179 -0.00434 3.13446 -3.13772 0.00667 0.00147 -3.13733 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00023 0.00025 0.00021 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00013 -0.00010 -0.00008 -0.00009 -0.00007 -0.00006 -0.00008 -0.00005 0.00009 0.00009 -0.00006 -0.00006 -0.00009 -0.00009 0.00005 0.00005 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00007 -0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00007 0.00003 -0.00005 0.00002 -0.00007 0.00009 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00008 -0.00001 0.00002 0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00007 -0.00003 0.00006 -0.00002 0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00012 -0.00014 -0.00005 0.00060 0.00064 0.00063 0.00018 0.00024 0.00021 0.00031 0.00037 0.00034 0.00029 0.00035 0.00032 -0.00017 -0.00018 -0.00024 -0.00114 -0.00089 0.00000 -0.00002 0.00001 -0.00002 -0.00022 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 -0.00018 -0.00017 -0.00017 0.00015 0.00013 0.00010 0.00014 0.00012 0.00009 0.00013 0.00011 0.00008 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00002 0.00006 0.00011 0.00002 0.00010 0.00016 0.00007 0.00015 0.00019 0.00023 -0.00007 -0.00003 -0.00020 -0.00018 0.00004 0.00006 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00001 3.59183 3.27008 3.36925 2.99795 3.52615 2.82410 2.65549 2.44318 2.44510 2.79095 2.92182 2.91707 2.09269 2.09283 2.91950 2.09762 2.09721 2.08642 2.08789 2.91730 2.09669 2.09259 2.88787 2.09240 2.10107 2.07925 2.08120 2.88966 2.08513 2.09489 2.68360 2.68035 2.08432 2.08407 2.09108 2.65782 2.06781 2.65314 2.06649 2.67017 2.06564 2.67278 2.06529 1.82309 1.93054 1.89084 2.03209 1.70491 2.05759 2.14334 2.19831 2.16156 2.06198 2.05965 1.94323 1.91277 1.91111 1.91459 1.91958 1.86075 1.96075 1.91209 1.90970 1.90555 1.91413 1.85883 1.95667 1.88096 1.83870 1.95453 1.94459 1.88275 1.96178 1.91230 1.91407 1.90975 1.90194 1.86126 1.99653 1.92124 1.90904 1.90723 1.86517 1.85895 1.93820 1.82353 1.82979 1.96516 1.96813 1.92892 1.93365 1.80844 1.93054 1.94330 1.94515 1.89809 2.15971 2.00903 2.11426 1.92375 1.94746 1.91551 1.89624 1.88901 1.89059 2.07647 2.09923 2.10742 2.09033 2.07651 2.11633 2.08651 2.11379 2.08287 2.07479 2.12338 2.08502 2.08204 2.07717 2.12397 0.78777 2.98720 -1.01605 1.51515 -0.61910 -2.82616 -1.06270 1.09592 3.10259 -2.94877 -0.79015 1.21651 1.14541 -2.97916 -0.97250 -1.72976 2.46766 0.43625 0.22749 -2.93409 -0.00177 -3.14066 3.14062 0.00173 -3.10037 -0.97929 1.05251 1.06145 -3.10065 -1.06886 -0.97385 1.14723 -3.10416 -3.06869 1.09768 -1.01285 -0.94839 -3.06520 1.10745 1.09290 -1.02392 -3.13444 -3.13589 -1.00863 1.02873 1.02248 -3.13344 -1.09608 -1.00809 1.11917 -3.12666 -3.13060 -0.97542 1.06138 1.02387 -3.10413 -1.06733 -1.00512 1.15006 -3.09632 1.14508 -3.10011 -0.90273 -1.01762 1.02038 -3.06542 -3.02254 -0.98455 1.21284 -0.92666 1.18179 -3.00558 1.07614 -3.09858 -1.00277 -3.08430 -0.97584 1.11997 3.13000 0.00092 0.00955 -3.11953 -3.12692 0.00804 -0.00474 3.13022 -0.00623 3.14078 3.12279 -0.01339 -0.00331 3.14071 -3.13811 0.00591 -3.14061 -0.00179 -0.00433 3.13449 -3.13773 0.00663 0.00149 -3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.002900 0.000555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321789e-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 1 2 2 2 2 3 4 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 14 3 4 5 11 15 16 8 8 22 10 11 23 24 12 25 26 27 28 13 29 30 14 31 32 33 34 17 35 36 18 19 37 38 39 20 40 21 41 22 42 22 43 1.9007 1.7305 1.7829 1.5864 1.8659 1.4945 1.4052 1.2929 1.2939 1.4769 1.5462 1.5437 1.1074 1.1075 1.5449 1.11 1.1098 1.1041 1.1049 1.5438 1.1095 1.1074 1.5282 1.1072 1.1118 1.1003 1.1013 1.5291 1.1034 1.1086 1.4201 1.4184 1.103 1.1028 1.1066 1.4065 1.0942 1.404 1.0935 1.413 1.0931 1.4144 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 6 6 7 10 10 10 11 11 23 9 9 9 12 12 25 2 2 2 9 9 27 10 10 10 13 13 29 12 12 12 14 14 31 1 1 1 13 13 33 3 3 3 17 17 35 4 4 18 15 15 15 37 37 38 16 16 20 16 16 21 18 18 22 19 19 22 8 8 20 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 11 5 11 11 15 16 7 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 104.4618 110.6106 108.333 116.4281 97.687 117.8902 122.8083 125.9487 123.8494 118.1419 118.0087 111.3373 109.595 109.4985 109.6981 109.9827 106.6139 112.3437 109.5544 109.4177 109.1791 109.6716 106.503 112.1074 107.7723 105.3524 111.9836 111.4172 107.8735 112.401 109.5672 109.6676 109.4204 108.9736 106.6426 114.3937 110.0784 109.3798 109.2762 106.8659 106.5098 111.0509 104.4806 104.839 112.5953 112.7657 110.5194 110.7959 103.6115 110.6125 111.3419 111.4483 108.751 123.7403 115.1112 121.1383 110.227 111.5833 109.7477 108.6473 108.2312 108.3199 118.9731 120.2769 120.7461 119.7669 118.9751 121.2568 119.5476 121.1111 119.3405 118.8761 121.6606 119.4631 119.2917 119.0126 121.6954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 3 5 11 3 3 3 4 4 4 5 5 5 2 2 2 2 2 6 6 7 7 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 4 4 19 19 4 4 18 18 16 16 40 40 16 16 41 41 18 18 42 42 19 19 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 15 15 15 16 16 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 15 15 16 16 16 9 27 28 9 27 28 9 27 28 17 35 36 18 19 20 21 20 21 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 8 21 8 21 8 20 8 45.1424 171.1623 -58.2126 86.7776 -35.5082 -161.9632 -60.8985 62.7777 177.753 -168.9697 -45.2935 69.6817 65.6102 -170.7137 -55.7384 -99.0982 141.3964 25.0089 13.0992 -168.0601 -0.1012 -179.9453 179.9439 0.0997 -177.6254 -56.0971 60.3158 60.8292 -177.6425 -61.2296 -55.787 65.7412 -177.8459 -175.8318 62.8847 -58.0379 -54.3465 -175.63 63.4475 62.6112 -58.6723 -179.5949 -179.6756 -57.7926 58.9399 58.5819 -179.535 -62.8026 -57.7611 64.1219 -179.1456 -179.3739 -55.8904 60.8095 58.6597 -177.8568 -61.157 -57.5936 65.8899 -177.4102 65.6081 -177.6236 -51.7223 -58.3056 58.4627 -175.636 -173.1792 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.5802609999998 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0.22879 0.22768 0.91582 0.68020 0.91998 0.97074 0.54366 0.97176 0.74223 1.22732 0.95396 1.02637 1.02537 0.26108 1.83072 1.83005 1.83384 0.16484 0.16554 0.16452 0.58388 0.56451 0.60030 0.35551 0.23587 0.14480 1.13230 0.85944 0.92908 0.94767 1.28635 1.03826 1.13471 0.49379 0.28023 0.37460 1.13224 0.85943 0.92519 0.95299 1.01133 1.26522 1.19969 0.23871 0.50024 0.45097 1.13250 0.85914 0.95385 1.00549 1.18160 1.17811 1.04812 0.46676 0.45333 0.32993 1.13259 0.85894 0.98123 0.90629 1.32165 1.04987 0.98017 0.40213 0.35700 0.20168 1.13259 0.85895 0.98082 0.90645 1.23520 1.04947 1.06729 0.35266 0.35800 0.25492 1.15949 0.83052 0.90093 0.55757 1.03402 0.98425 0.96830 0.18692 0.29505 0.04814 1.17426 0.81423 0.71870 0.63242 0.84556 0.91924 0.90418 0.01525 0.17189 0.14690 1.17429 0.81420 0.72367 0.61894 0.86295 0.90844 0.89007 0.03875 0.17580 0.14896 1.17419 0.81418 0.70754 0.78016 0.87035 0.92943 0.90971 0.10076 0.29506 0.19440 1.17427 0.81423 0.72333 0.61424 0.85660 0.92000 0.88964 0.03380 0.18183 0.13870 1.17429 0.81424 0.72447 0.59809 0.85352 0.91114 0.90081 0.00616 0.22769 0.15460 1.17437 0.81412 0.72845 0.78429 0.93391 0.73113 0.96146 0.18019 0.06887 0.25953 1.17440 0.81420 0.75016 0.59618 0.92460 0.88023 0.78467 0.10906 0.15650 0.08202 1.17444 0.81397 0.78049 0.27996 0.76764 0.80262 0.97313 -0.06422 0.18828 -0.08803 1.17419 0.81437 0.72655 0.67785 0.89667 0.93901 0.90232 0.14927 0.20901 0.17099 1.17429 0.81407 0.74825 0.55322 0.93892 0.78225 0.93145 -0.00839 0.23557 0.10707 1.17433 0.81406 0.75097 0.54036 0.92389 0.78551 0.93120 0.05229 0.24386 0.14552 1.17438 0.81400 0.75443 0.57087 0.93046 0.73611 0.95251 0.08651 0.21251 0.12089 1.17437 0.81404 0.75543 0.54908 0.94519 0.74173 0.93663 0.10755 0.21573 0.10985 1.17433 0.81401 0.76545 0.35599 0.78412 0.86257 0.95132 -0.03957 0.23044 -0.24013 0.50807 0.24946 0.51168 0.27092 0.51434 0.28985 0.51418 0.28656 0.50365 0.23186 0.49975 0.20633 0.51369 0.28785 0.51028 0.27188 0.50953 0.26080 0.51108 0.27885 0.51087 0.21840 0.50958 0.23235 0.50997 0.25097 0.51786 0.27606 0.50767 0.24780 0.51063 0.24991 0.50994 0.26514 0.49930 0.18321 0.51326 0.22672 0.50533 0.21006 0.50649 0.20983 7.8634 0.8697 -4.3743 9.0401 -195.2630 -140.2371 -149.0980 17.1857 2.8682 2.5598 -33.7303 21.2956 12.4347 17.1857 2.8682 2.5598 73.7816 41.1314 -40.6446 -81.9751 170.3510 -19.9287 -90.5409 15.9613 -15.2051 1.8364 -24348.2425 -945.4551 -891.3050 1221.1356 458.4059 -36.0937 -75.9452 206.1230 -89.4400 -3412.6358 -3520.0552 -326.5429 -32.5727 48.3305 -3.4997 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 0 328.5802609999998 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.380259 0.000000 8.230504 1.730490 0.000000 9.629403 1.782939 2.777501 0.000000 8.989131 1.586418 2.728384 2.865898 0.000000 15.818159 7.442196 7.893547 6.402224 7.184960 0.000000 15.968322 7.803253 8.241337 6.360683 7.979951 2.282370 0.000000 15.246140 6.939203 7.408726 5.670044 6.940284 1.292869 1.293886 0.000000 5.656672 2.834191 3.377243 4.164039 3.539045 10.238303 10.494838 9.699796 0.000000 4.715646 4.232792 4.827032 5.287960 4.945010 11.503619 11.609846 10.894106 1.546161 0.000000 7.021698 1.865944 2.916784 2.747841 2.961059 8.982034 9.081730 8.352391 1.543656 2.551539 0.000000 3.343273 5.400262 5.725501 6.661841 5.925273 12.788088 13.010308 12.243877 2.567806 1.544932 3.934309 0.000000 2.834586 6.754456 7.160133 7.847970 7.320275 14.056653 14.159488 13.456244 3.945680 2.566676 5.117922 1.543767 0.000000 1.900733 7.982284 8.226590 9.205319 8.439305 15.356390 15.548791 14.805265 5.149656 3.948510 6.469141 2.582111 1.528195 0.000000 8.247635 2.833815 1.494460 3.226820 4.131626 8.402856 8.399805 7.753561 3.990486 5.190013 3.485702 6.091260 7.398166 8.469672 0.000000 11.002888 2.845217 3.623484 1.405235 3.415202 5.009535 5.007645 4.268148 5.488481 6.657369 4.108443 8.016888 9.222130 10.572466 4.079179 0.000000 9.728602 3.696905 2.488850 3.494595 4.856261 7.551175 7.412167 6.864106 5.425747 6.634529 4.688538 7.605399 8.890675 9.986271 1.529138 3.852367 0.000000 11.644857 3.264918 3.992184 2.491620 3.175976 4.185655 4.812554 3.783204 6.054714 7.354405 4.850113 8.607706 9.903534 11.180768 4.776274 1.420101 4.506421 0.000000 11.874310 4.084863 4.697151 2.382894 4.817417 4.804013 4.175501 3.774169 6.522806 7.543642 5.057481 8.971327 10.071681 11.475596 4.774841 1.418380 4.249966 2.472173 0.000000 13.046982 4.667301 5.254758 3.749700 4.479038 2.779578 3.653009 2.493981 7.460764 8.747192 6.234421 10.012157 11.298126 12.583291 5.918871 2.435122 5.369064 1.406463 2.834912 0.000000 13.251657 5.275328 5.811770 3.682279 5.760956 3.652072 2.772145 2.491605 7.845417 8.906280 6.397638 10.325600 11.444563 12.844607 5.922319 2.441374 5.162617 2.849769 1.403984 2.469213 0.000000 13.776179 5.492655 6.026877 4.193490 5.604571 2.377838 2.377040 1.476941 8.235837 9.424644 6.880297 10.777393 11.988146 13.337859 6.400052 2.791209 5.642526 2.436132 2.426837 1.412986 1.414374 0.000000 5.944354 2.972277 3.641622 4.528250 3.141729 10.197011 10.683049 9.787081 1.107401 2.182980 2.182109 2.819827 4.249300 5.299635 4.576803 5.723523 5.959567 6.042892 6.901944 7.431533 8.144858 8.357729 0.000000 5.378714 3.050193 2.974555 4.436553 3.885158 10.456855 10.709311 9.920069 1.107476 2.181792 2.185821 2.778471 4.224702 5.253957 3.397055 5.738364 4.910602 6.301878 6.754135 7.694822 8.070150 8.463457 1.775995 0.000000 4.780813 4.539522 5.005713 5.307981 5.530309 11.673428 11.568565 10.957748 2.184405 1.110016 2.762411 2.178466 2.795667 4.224589 5.055017 6.707872 6.445222 7.585425 7.420040 8.954610 8.814861 9.485171 3.098876 2.553155 0.000000 5.362167 4.508923 5.435983 5.425103 5.047057 11.477076 11.589588 10.878265 2.182472 1.109795 2.794069 2.184674 2.796794 4.234814 5.924741 6.735188 7.293937 7.403525 7.602175 8.762887 8.930044 9.431592 2.522083 3.096673 1.778667 0.000000 7.096402 2.440985 3.125872 2.752147 3.828118 9.153372 8.990449 8.393285 2.208589 2.850669 1.104082 4.270481 5.300036 6.693238 3.197800 4.151020 4.331601 5.149496 4.838984 6.477328 6.234724 6.921693 3.113481 2.545112 2.608838 3.208613 0.000000 7.500397 2.407096 3.825707 2.948755 3.135656 8.913889 9.007695 8.289734 2.202082 2.803978 1.104863 4.260223 5.266822 6.683174 4.477793 4.184951 5.545051 4.892335 5.086148 6.223571 6.376685 6.846321 2.563265 3.112958 3.092018 2.590540 1.785640 0.000000 3.754412 5.485343 5.882522 6.914241 5.709817 12.778213 13.187840 12.337164 2.795708 2.183124 4.240569 1.109522 2.180204 2.826323 6.484887 8.200290 7.992802 8.619178 9.273356 10.011593 10.578771 10.894013 2.592164 3.088823 3.096446 2.544795 4.814427 4.483258 0.000000 2.869867 5.517620 5.498948 6.825335 6.150161 12.959348 13.171050 12.410381 2.805497 2.182800 4.222299 1.107352 2.172802 2.810244 5.710893 8.180839 7.235135 8.781158 9.125418 10.184787 10.482825 10.943481 3.167503 2.558684 2.529030 3.099714 4.437128 4.789548 1.777930 0.000000 2.988149 6.946661 7.289858 7.851929 7.721561 14.184327 14.112400 13.495512 4.235664 2.787310 5.216921 2.186977 1.107250 2.163002 7.316343 9.248264 8.761186 10.066767 9.967435 11.449092 11.360989 12.023981 4.782523 4.439669 2.557662 3.096977 5.166147 5.406213 3.099724 2.550435 0.000000 3.800741 6.946310 7.597944 7.966115 7.394912 14.053523 14.169776 13.466349 4.247874 2.817135 5.265475 2.181403 1.111840 2.134831 7.952125 9.302373 9.416392 9.957266 10.145310 11.327944 11.491784 12.016813 4.432559 4.772598 3.158217 2.589559 5.532110 5.179737 2.518314 3.091353 1.778169 0.000000 2.422668 8.912421 9.219909 10.045346 9.396208 16.237129 16.358289 15.652497 6.083598 4.762799 7.313522 3.544444 2.199572 1.100290 9.410240 11.419924 10.912491 12.078308 12.264833 13.474961 13.640815 14.185248 6.272041 6.247334 4.916792 4.908621 7.474571 7.442389 3.828398 3.833721 2.525806 2.477306 0.000000 2.428564 8.065761 8.332690 9.424915 8.322304 15.389754 15.741017 14.924669 5.289150 4.276573 6.696174 2.820861 2.202464 1.101325 8.742422 10.749691 10.271157 11.226784 11.752669 12.621801 13.090130 13.473180 5.209773 5.417467 4.792317 4.501553 7.082721 6.885578 2.618197 3.095801 3.101976 2.567247 1.809163 0.000000 7.728200 3.598464 2.055975 4.277321 4.748247 9.326837 9.397858 8.734488 4.169643 5.298012 4.060278 5.942445 7.253850 8.169776 1.103399 5.148076 2.187199 5.741148 5.869316 6.874581 6.986142 7.413044 4.732692 3.327523 5.176017 6.174706 3.818928 5.132931 6.335182 5.379146 7.184992 7.934422 9.134564 8.427292 0.000000 7.849274 2.902148 2.151471 3.053318 4.412887 8.779000 8.564022 8.012964 3.640505 4.614487 2.996476 5.647479 6.823418 7.991912 1.108575 4.120529 2.192467 5.074185 4.665540 6.260738 5.938550 6.614429 4.437552 3.175469 4.296020 5.318364 2.407141 3.956743 6.189685 5.342913 6.621048 7.345180 8.862736 8.377496 1.798009 0.000000 10.224701 4.065132 2.691737 4.070839 4.927571 7.323972 7.440889 6.795959 5.946872 7.272750 5.328483 8.142992 9.510580 10.528416 2.172802 4.211986 1.102976 4.530832 4.731770 5.271859 5.452449 5.677552 6.319084 5.380762 7.208670 7.945039 5.151125 6.185198 8.413734 7.733084 9.474722 10.052603 11.503102 10.720261 2.542206 3.103408 0.000000 10.321388 3.545213 2.827561 2.840946 4.697418 6.681650 6.402455 5.902307 5.632770 6.823594 4.622789 7.958166 9.207861 10.409603 2.189797 2.960450 1.102841 3.750760 3.180117 4.532492 4.081222 4.658641 6.157290 5.321145 6.624521 7.339976 4.246728 5.309589 8.342626 7.726804 9.066071 9.622925 11.304347 10.707274 3.110076 2.531160 1.791838 0.000000 9.918989 4.665900 3.441262 4.356250 5.914915 8.262463 7.898669 7.498860 6.083478 7.147303 5.405420 8.068643 9.263950 10.326671 2.169371 4.723158 1.106558 5.487805 4.873459 6.258076 5.734275 6.355097 6.732252 5.485155 6.811952 7.869296 4.872305 6.288460 8.563812 7.611265 9.021569 9.858245 11.213195 10.697098 2.510091 2.557582 1.790168 1.791061 0.000000 11.148340 2.882347 3.658892 2.761367 2.338931 4.852778 5.787174 4.670628 5.590432 6.962795 4.582690 8.104071 9.457908 10.660773 4.733922 2.186543 4.714668 1.094240 3.461085 2.179240 3.943819 3.434661 5.405958 5.843143 7.339661 7.020332 5.092219 4.651617 7.995389 8.284286 9.730633 9.511957 11.592974 10.613524 5.585275 5.133258 4.625774 4.173317 5.780877 0.000000 11.543486 4.328505 4.893609 2.564006 5.329601 5.784810 4.853545 4.669775 6.428919 7.288802 4.939298 8.749026 9.744284 11.177271 4.706030 2.170344 4.252004 3.451629 1.093541 3.928037 2.181806 3.430643 6.965436 6.649922 7.013115 7.365064 4.499811 4.985078 9.173287 8.892115 9.527265 9.835930 11.911795 11.551479 5.790341 4.370933 4.947702 3.210307 4.690583 4.348391 0.000000 13.658662 5.321732 5.860765 4.663337 4.841707 2.435552 3.976575 2.692159 8.090352 9.426149 6.972770 10.618231 11.945031 13.177645 6.657394 3.437415 6.120393 2.182134 3.927604 1.093088 3.448895 2.169100 7.931986 8.318837 9.727398 9.427349 7.328033 6.949809 10.518432 10.794389 12.174368 11.959570 14.094356 13.135804 7.538574 7.105040 5.862076 5.383903 7.040988 2.530709 5.020896 0.000000 13.998662 6.238376 6.718896 4.567021 6.817092 3.973910 2.426736 2.689834 8.704415 9.683012 7.226554 11.131440 12.186155 13.611778 6.660531 3.444438 5.797720 3.942267 2.185498 3.449380 1.092904 2.171523 9.077448 8.919712 9.499502 9.698015 6.947613 7.188701 11.450356 11.282600 12.027434 12.230013 14.370530 13.915940 7.714138 6.599597 6.142672 4.705380 6.206113 5.036362 2.545056 4.334140 0.000000 0.7193106 0.0577813 0.0566035 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= 238 238 238 238 239 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 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= 82333 LenC2= 12460 LenP2D= 37363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.45D-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= 237 238 238 238 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1776.02458192752 -1775.76433072431 0.260251203214 -1776.40565920847 -0.641328484161 -1776.63471535182 -0.229056143346 -1776.72277755469 -0.088062202870 -1776.73457398659 -0.011796431900 -1776.74704715642 -0.012473169829 -1776.75160127530 -0.004554118880 -1776.75223506043 -0.000633785139 -1776.75226173132 -0.000026670881 -1776.75239280885 -0.000131077533 -1776.75239093882 0.000001870033 -1776.75239368644 -0.000002747624 -1776.75239361533 0.000000071109 -1776.75239371636 -0.000000101028 -1776.75239375953 -0.000000043171 -1776.75239376314 -0.000000003611 -1776.75239376332 -0.000000000178 -1776.75239376336 -0.000000000044 -1776.75239376 19 1.771473670309e+03 -8.279972644606e+03 2.683132669616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09368900e+00 3.42162949e-01 -1.72098927e+00 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 15 8 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 1 1 1 1 0.009512734 -0.034796293 -0.001807602 0.034960102 0.002086596 -0.097625696 0.003530274 -0.026159804 0.012868609 0.003944307 0.009081874 -0.012111480 -0.016239680 0.047449106 0.117124497 -0.032685776 0.003001642 0.091384589 -0.052839262 -0.006106070 -0.080712636 0.067676585 0.002585813 -0.008689577 0.010950347 0.002025602 0.002520174 -0.000442537 -0.001167545 0.003124378 0.002456652 0.004494794 -0.001844806 -0.000384161 -0.001063120 -0.001776107 -0.001764045 0.003949222 -0.001493493 0.004486131 0.031114251 0.001653704 0.004079455 -0.026394098 0.001608824 -0.019001596 0.000829107 -0.015303853 -0.007525830 -0.001800002 -0.010128121 0.008918263 0.001282464 0.013224013 0.001261545 0.000575740 0.003602502 -0.015230106 -0.000866836 0.007091571 -0.016442465 -0.001055304 -0.007675714 0.013565099 0.000588827 -0.000692452 -0.002333937 -0.001302291 -0.003460876 -0.001284744 0.001167155 -0.000912263 0.000397343 -0.001942746 -0.001172584 -0.000272143 0.001631934 0.000957316 -0.002812387 -0.004152204 0.003987182 -0.003732079 -0.005104820 0.005605820 -0.000263986 0.002155110 0.000534021 -0.000124314 0.001077690 -0.001635849 0.001438808 -0.000262543 0.001811552 0.000272995 0.000203682 0.002194243 -0.001981220 -0.001332238 0.000906476 -0.001629894 0.000484933 -0.002393896 0.001999016 0.002746488 -0.009724124 0.001375565 -0.000625229 -0.002144839 -0.000509081 -0.001680032 0.002896290 0.002096400 0.002411124 -0.000589995 0.003216707 -0.004644823 -0.002551509 -0.001242251 -0.000500370 -0.005846603 0.002000748 0.000059425 -0.002190672 0.000308875 -0.000079448 -0.002922167 0.000293544 0.000033237 0.002311154 0.117124497 0.021016619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.79883468350 -1776.79885007627 -0.000015392769 -1776.79884980483 0.000000271442 -1776.79885015496 -0.000000350138 -1776.79885016272 -0.000000007758 -1776.79885021298 -0.000000050256 -1776.79885021458 -0.000000001602 -1776.79885021470 -0.000000000123 -1776.79885021469 0.000000000016 -1776.79885021 9 1.769773602464e+03 -8.152982005416e+03 2.620918668634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 -100.688914 -76.512485 -18.826414 -18.806740 -18.794129 -18.793959 -18.761785 -14.205664 -10.004782 -9.980109 -9.973222 -9.965190 -9.951412 -9.942721 -9.941014 -9.937637 -9.932488 -9.930020 -9.922991 -9.919624 -9.912318 -9.906917 -9.167614 -6.993192 -6.979910 -6.979630 -6.483142 -4.700825 -4.699557 -4.697048 -1.102830 -0.995217 -0.955355 -0.947221 -0.898950 -0.817366 -0.780464 -0.761716 -0.740476 -0.721349 -0.712442 -0.707852 -0.675538 -0.647053 -0.614580 -0.595486 -0.589385 -0.566467 -0.551054 -0.540704 -0.532283 -0.501714 -0.485915 -0.466475 -0.463173 -0.461911 -0.451323 -0.437906 -0.434509 -0.427682 -0.424780 -0.422052 -0.409916 -0.407090 -0.400698 -0.396147 -0.389433 -0.385895 -0.381794 -0.371449 -0.359949 -0.351694 -0.347854 -0.344671 -0.340088 -0.331788 -0.322109 -0.319356 -0.316778 -0.313284 -0.303786 -0.297216 -0.271126 -0.265541 -0.261087 -0.257160 -0.256526 -0.254467 -0.253157 -0.250414 -0.236644 -0.232632 -0.132628 -0.069113 -0.061822 -0.042106 -0.033735 -0.023373 0.018961 0.036452 0.051394 0.059083 0.062098 0.073698 0.075334 0.080692 0.085732 0.093901 0.099526 0.101020 0.117468 0.120392 0.122937 0.128790 0.130569 0.132494 0.140709 0.143594 0.145644 0.150932 0.154964 0.159726 0.160866 0.163698 0.168713 0.171820 0.176332 0.184175 0.191101 0.198708 0.205082 0.210213 0.216449 0.218504 0.223823 0.226585 0.232613 0.244053 0.251065 0.255685 0.266588 0.273952 0.280333 0.283421 0.289101 0.292699 0.301197 0.309063 0.313656 0.316734 0.318636 0.326252 0.331368 0.337809 0.340823 0.347880 0.354441 0.365274 0.376483 0.377152 0.379726 0.389995 0.395909 0.403158 0.412551 0.413751 0.417213 0.424272 0.447083 0.448627 0.452818 0.464467 0.471339 0.480994 0.495173 0.500107 0.517124 0.524962 0.538048 0.539139 0.562846 0.571691 0.586886 0.593969 0.606687 0.616733 0.629241 0.638639 0.648730 0.671823 0.678274 0.694454 0.701631 0.718660 0.725730 0.736944 0.744457 0.762127 0.785245 0.808931 0.815755 0.817448 0.828357 0.849468 0.853677 0.865122 0.878187 0.892416 0.893746 0.903401 0.917026 0.928259 0.937420 0.951277 0.967993 0.971623 0.980983 0.993716 1.010468 1.014730 1.028449 1.039458 1.068332 1.071854 1.075774 1.082989 1.098074 1.115005 1.131322 1.146840 1.150419 1.166259 1.174077 1.197986 1.210324 1.216260 1.272414 1.283852 1.325070 1.354237 1.380667 1.439882 1.468986 1.541162 1.573339 1.600638 1.746458 1.757028 4.654364 4.729393 4.802309 5.900038 5.911263 5.927106 6.283980 8.652567 22.233406 22.453090 22.461751 22.502923 22.522512 22.546364 22.571152 22.591307 22.604616 22.613873 22.643075 22.655325 22.680714 22.742803 31.349234 41.449411 41.462399 41.490544 41.544615 41.560125 166.655004 217.524748 137.017158 106.132808 29.116385 29.117658 29.116858 29.117003 29.118502 22.046901 15.957732 15.960507 15.954658 15.958377 15.954777 15.954614 15.954374 15.954410 15.954039 15.957938 15.957765 15.958106 15.957979 15.956511 21.398258 20.479952 20.497147 20.497574 15.607158 14.672972 14.671454 14.674846 2.492591 2.527660 2.629757 2.816775 2.800727 1.627112 1.990696 1.576814 1.908437 1.820976 1.639310 1.609761 1.842091 2.013656 1.865727 1.616946 1.520159 1.793096 1.552704 1.318377 1.514929 1.782869 2.252310 1.118731 1.692626 1.702907 1.173634 1.288019 1.123265 2.132761 1.217219 1.315275 1.608000 1.300523 1.361314 1.257782 1.401362 1.432106 1.421254 1.863376 1.238563 1.460429 1.459458 1.484229 1.474543 1.469592 1.625096 1.543248 1.393779 1.463889 1.086759 1.988236 2.189897 1.918800 2.241049 2.311605 1.715589 2.293293 2.265280 2.312541 1.767694 2.585178 2.486458 1.638173 2.959067 2.075546 2.380019 2.560989 2.202557 1.767092 1.380312 2.020292 1.527368 2.030702 1.144492 1.610768 1.607443 1.586807 1.390212 1.599975 1.266386 1.402647 1.185915 1.529960 1.028193 1.277127 1.321460 1.442372 1.256610 1.161977 1.348718 1.688724 1.559413 1.594794 1.816557 1.256144 1.532379 1.473406 1.337164 1.549559 1.706863 1.771348 1.529952 1.787849 1.361261 1.635413 1.500334 1.500587 1.349380 2.072952 1.423052 1.399515 1.486652 1.279494 1.295188 1.631549 1.428905 1.736454 1.793213 1.706073 1.686112 1.453143 1.828020 1.598604 1.792515 1.667598 1.786997 1.711720 2.029499 2.113878 2.205136 1.861763 1.944323 2.291311 2.186564 2.090602 2.111388 2.091395 2.005932 2.316731 1.891746 2.037606 2.013042 2.349138 2.022199 2.146324 2.182188 2.305092 2.078812 2.621258 2.112715 2.042357 3.249096 2.631844 2.698261 2.721715 2.251889 2.229984 2.462698 2.618959 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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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|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 0.74382 1.22405 0.97385 1.01259 1.07913 0.93055 1.80169 1.78399 1.80182 0.22795 0.22928 0.22806 0.90337 0.67926 0.90427 0.98092 0.60924 0.97206 0.74231 1.22721 0.95555 1.02523 1.03726 0.34368 1.82910 1.82782 1.83106 0.16553 0.16611 0.16458 0.55334 0.53241 0.57863 0.35948 0.27510 0.13127 1.13246 0.85934 0.93962 0.95614 1.29570 1.00675 1.08969 0.52078 0.32492 0.36506 1.13236 0.85938 0.93303 0.95496 0.98822 1.25272 1.17910 0.26927 0.50607 0.47047 1.13272 0.85902 0.96667 1.01635 1.18372 1.16910 0.95970 0.48944 0.47821 0.34677 1.13276 0.85883 0.99088 0.93031 1.30558 1.04260 0.93797 0.41885 0.37346 0.22141 1.13276 0.85883 0.99041 0.93042 1.22350 1.04363 1.01947 0.37606 0.37509 0.26732 1.15967 0.83047 0.89466 0.64656 1.00505 0.96130 0.94189 0.17567 0.31372 0.04916 1.17428 0.81424 0.72136 0.63114 0.82807 0.91829 0.91428 0.01483 0.14635 0.15145 1.17431 0.81422 0.72365 0.62487 0.85604 0.89974 0.89702 0.03930 0.16290 0.15715 1.17425 0.81417 0.71210 0.78679 0.85393 0.92322 0.91433 0.10889 0.28205 0.22132 1.17429 0.81425 0.72363 0.62016 0.84863 0.91363 0.89675 0.03550 0.17017 0.14995 1.17430 0.81425 0.72577 0.60038 0.84842 0.89948 0.91323 0.00579 0.18784 0.17960 1.17448 0.81409 0.73243 0.78931 0.92361 0.69826 0.95183 0.16017 0.10336 0.24370 1.17447 0.81422 0.75204 0.59933 0.93734 0.87911 0.74571 0.12206 0.12955 0.08829 1.17451 0.81401 0.78020 0.31294 0.74851 0.79580 0.96544 -0.05898 0.19485 -0.11426 1.17423 0.81437 0.72774 0.68167 0.87043 0.92060 0.92815 0.12242 0.19825 0.20851 1.17433 0.81409 0.75009 0.56196 0.93105 0.77467 0.92772 0.02729 0.23841 0.09787 1.17435 0.81410 0.75022 0.55411 0.91485 0.78283 0.92953 0.05503 0.24759 0.13908 1.17439 0.81402 0.75598 0.57140 0.92439 0.73411 0.95088 0.08854 0.21320 0.11684 1.17439 0.81407 0.75683 0.55300 0.93592 0.73957 0.93617 0.10599 0.21464 0.10457 1.17437 0.81404 0.76633 0.36151 0.77314 0.85720 0.95134 -0.07198 0.22766 -0.23336 0.51019 0.25462 0.51161 0.26521 0.51290 0.29369 0.51302 0.29020 0.50505 0.22860 0.50333 0.19807 0.51268 0.29100 0.51055 0.27041 0.51071 0.26047 0.50913 0.28300 0.51175 0.21938 0.51063 0.23093 0.51414 0.25094 0.51614 0.28259 0.50702 0.24954 0.51021 0.24718 0.50613 0.28080 0.50282 0.18637 0.51031 0.22671 0.50581 0.20572 0.50642 0.20478 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 P O 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 H H H H -0.085897 1.254334 -0.490453 -0.545569 -0.601700 -0.212639 -0.217506 0.021861 -0.314290 -0.349194 -0.791054 -0.346959 -0.349047 -0.591232 -0.242116 0.386961 -0.646388 -0.297492 -0.361699 -0.343763 -0.335150 0.379761 0.235191 0.223174 0.193410 0.196778 0.266351 0.298608 0.196321 0.219040 0.228820 0.207868 0.268869 0.258434 0.234920 0.201271 0.243439 0.242615 0.213066 0.310813 0.262984 0.288466 0.288793 0.00000 3.03563754e+00 4.08391491e-01 -1.68867813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7158 1.0380 -4.2922 8.8901 -201.9349 -138.6925 -149.6049 22.5860 4.2552 3.3637 -38.5242 24.7183 13.8059 22.5860 4.2552 3.3637 66.1778 23.4548 -24.6625 -76.2916 170.2415 18.5857 -96.8176 11.8345 -11.4876 2.9519 -26282.0179 -1194.9778 -873.6038 1556.7501 593.8585 -53.8953 -49.4466 181.7765 -88.8731 -3569.9503 -3688.4777 -364.6190 -41.2028 35.4895 -12.1051 0 -1776.7988502 6.139E-9 8.02E-6 -28.6417676,18.3774224,10.2643452,16.7921241,3.1636097,2.5008105 C01 [X(C14H21Cl1N1O5P1)] 3.0356375 0.4083915 -1.6886781 @ -0.000001438 0.000007939 0.000004508 0.000004384 -0.000031961 -0.000035948 -0.000016637 0.000024200 0.000002833 -0.000000615 -0.000026155 0.000010790 -0.000007640 0.000007910 0.000029759 -0.000005000 -0.000002998 0.000000904 -0.000004967 -0.000001568 -0.000007707 0.000023408 -0.000001234 -0.000004975 -0.000010757 0.000005217 -0.000006088 0.000002799 0.000001826 0.000001771 0.000017334 0.000002728 -0.000000817 -0.000001845 -0.000000602 0.000002649 0.000000137 0.000002342 0.000002159 0.000000977 -0.000006182 0.000002786 0.000010641 0.000002496 -0.000007524 0.000004997 0.000022903 -0.000008695 -0.000002107 -0.000000924 -0.000007634 -0.000008048 -0.000006817 0.000002107 0.000001856 -0.000001469 -0.000000620 0.000010278 -0.000002245 -0.000001977 0.000006697 -0.000004206 -0.000001141 -0.000022071 -0.000000555 -0.000003489 0.000001498 -0.000001456 0.000003530 0.000001195 -0.000000695 0.000000226 0.000000047 0.000002092 0.000003042 -0.000000543 -0.000000072 0.000001856 -0.000005807 0.000000404 -0.000001786 -0.000002712 0.000000649 0.000001643 -0.000001635 0.000000994 0.000002523 0.000000343 0.000002166 0.000002512 0.000000781 0.000002256 0.000003690 -0.000000550 0.000001435 0.000003079 0.000000175 0.000002518 0.000004129 -0.000001012 0.000002083 0.000003672 0.000001793 -0.000002357 -0.000001269 -0.000000133 0.000000684 0.000004633 0.000003053 0.000001789 0.000000064 0.000000845 0.000001128 0.000002940 0.000002320 0.000000356 0.000000168 -0.000000105 -0.000002122 -0.000001835 0.000000089 -0.000000135 -0.000001373 -0.000002045 -0.000002109 -0.000002613 0.000000019 -0.000000254 -0.000002482 328.5802609999998 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200974 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H21ClNO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.5802609999998 0 1 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31149.inp" -scrdir="/scratch/" chk=000200974-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 000200974 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 31 16 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 1 1 1 1 34.9688527 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 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 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| 0.000119 0.000038 0.104484 0.026367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.4908932073 278 636 278 92 92 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 0 328.5802609999998 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.380259 0.000000 8.230504 1.730489 0.000000 9.629403 1.782939 2.777501 0.000000 8.989130 1.586418 2.728384 2.865898 0.000000 15.818158 7.442196 7.893547 6.402224 7.184960 0.000000 15.968322 7.803253 8.241338 6.360683 7.979952 2.282371 0.000000 15.246140 6.939203 7.408727 5.670044 6.940284 1.292868 1.293886 0.000000 5.656672 2.834191 3.377242 4.164039 3.539045 10.238303 10.494838 9.699796 0.000000 4.715645 4.232793 4.827032 5.287960 4.945010 11.503620 11.609847 10.894107 1.546162 0.000000 7.021698 1.865944 2.916784 2.747841 2.961059 8.982034 9.081730 8.352391 1.543655 2.551540 0.000000 3.343273 5.400262 5.725501 6.661841 5.925272 12.788087 13.010308 12.243877 2.567806 1.544932 3.934309 0.000000 2.834586 6.754456 7.160133 7.847970 7.320275 14.056653 14.159488 13.456244 3.945681 2.566676 5.117922 1.543767 0.000000 1.900733 7.982283 8.226589 9.205318 8.439304 15.356389 15.548791 14.805265 5.149656 3.948509 6.469141 2.582110 1.528194 0.000000 8.247635 2.833815 1.494460 3.226821 4.131626 8.402856 8.399805 7.753561 3.990486 5.190014 3.485702 6.091260 7.398167 8.469672 0.000000 11.002887 2.845216 3.623483 1.405235 3.415201 5.009535 5.007646 4.268149 5.488481 6.657369 4.108443 8.016888 9.222129 10.572465 4.079179 0.000000 9.728602 3.696906 2.488851 3.494596 4.856262 7.551176 7.412168 6.864107 5.425747 6.634530 4.688538 7.605399 8.890675 9.986271 1.529137 3.852368 0.000000 11.644857 3.264918 3.992183 2.491620 3.175976 4.185655 4.812554 3.783205 6.054714 7.354405 4.850113 8.607706 9.903534 11.180768 4.776274 1.420100 4.506421 0.000000 11.874309 4.084863 4.697151 2.382894 4.817417 4.804012 4.175501 3.774169 6.522806 7.543642 5.057481 8.971326 10.071681 11.475596 4.774840 1.418381 4.249966 2.472172 0.000000 13.046982 4.667302 5.254759 3.749701 4.479038 2.779578 3.653009 2.493981 7.460764 8.747193 6.234421 10.012157 11.298126 12.583290 5.918871 2.435123 5.369064 1.406463 2.834913 0.000000 13.251656 5.275327 5.811770 3.682280 5.760956 3.652072 2.772145 2.491606 7.845417 8.906280 6.397638 10.325600 11.444563 12.844606 5.922319 2.441375 5.162617 2.849768 1.403984 2.469213 0.000000 13.776179 5.492655 6.026877 4.193490 5.604571 2.377838 2.377041 1.476942 8.235837 9.424645 6.880297 10.777393 11.988145 13.337858 6.400052 2.791209 5.642526 2.436132 2.426837 1.412986 1.414374 0.000000 5.944353 2.972278 3.641622 4.528250 3.141729 10.197011 10.683049 9.787081 1.107401 2.182980 2.182108 2.819826 4.249299 5.299634 4.576803 5.723523 5.959568 6.042893 6.901944 7.431534 8.144858 8.357729 0.000000 5.378714 3.050193 2.974554 4.436553 3.885158 10.456855 10.709312 9.920069 1.107476 2.181792 2.185821 2.778471 4.224702 5.253957 3.397055 5.738363 4.910602 6.301877 6.754134 7.694822 8.070150 8.463456 1.775995 0.000000 4.780812 4.539522 5.005713 5.307981 5.530309 11.673428 11.568566 10.957749 2.184404 1.110015 2.762411 2.178466 2.795667 4.224588 5.055017 6.707872 6.445222 7.585425 7.420040 8.954610 8.814861 9.485171 3.098875 2.553155 0.000000 5.362167 4.508923 5.435983 5.425102 5.047057 11.477076 11.589589 10.878266 2.182472 1.109796 2.794069 2.184674 2.796794 4.234813 5.924741 6.735188 7.293938 7.403525 7.602175 8.762887 8.930044 9.431592 2.522083 3.096673 1.778667 0.000000 7.096402 2.440985 3.125871 2.752147 3.828117 9.153372 8.990450 8.393285 2.208589 2.850669 1.104082 4.270481 5.300035 6.693237 3.197800 4.151020 4.331601 5.149496 4.838984 6.477328 6.234725 6.921693 3.113481 2.545112 2.608838 3.208613 0.000000 7.500397 2.407096 3.825707 2.948755 3.135656 8.913889 9.007695 8.289734 2.202082 2.803978 1.104863 4.260223 5.266822 6.683173 4.477794 4.184950 5.545052 4.892335 5.086148 6.223572 6.376685 6.846321 2.563265 3.112958 3.092018 2.590540 1.785640 0.000000 3.754412 5.485343 5.882522 6.914241 5.709817 12.778213 13.187840 12.337164 2.795708 2.183124 4.240569 1.109522 2.180204 2.826322 6.484887 8.200289 7.992802 8.619178 9.273355 10.011594 10.578771 10.894013 2.592163 3.088823 3.096445 2.544796 4.814426 4.483258 0.000000 2.869867 5.517621 5.498948 6.825335 6.150161 12.959349 13.171050 12.410382 2.805497 2.182800 4.222299 1.107353 2.172802 2.810243 5.710893 8.180839 7.235135 8.781158 9.125418 10.184788 10.482825 10.943481 3.167503 2.558685 2.529030 3.099714 4.437128 4.789549 1.777930 0.000000 2.988149 6.946661 7.289858 7.851928 7.721560 14.184326 14.112399 13.495512 4.235664 2.787309 5.216920 2.186977 1.107250 2.163002 7.316343 9.248263 8.761186 10.066766 9.967435 11.449092 11.360989 12.023980 4.782522 4.439668 2.557661 3.096976 5.166146 5.406212 3.099725 2.550435 0.000000 3.800742 6.946310 7.597944 7.966114 7.394912 14.053522 14.169776 13.466349 4.247874 2.817135 5.265474 2.181403 1.111840 2.134831 7.952125 9.302372 9.416392 9.957266 10.145310 11.327944 11.491783 12.016812 4.432558 4.772598 3.158216 2.589559 5.532110 5.179736 2.518315 3.091353 1.778169 0.000000 2.422668 8.912421 9.219909 10.045346 9.396208 16.237129 16.358290 15.652497 6.083598 4.762799 7.313523 3.544445 2.199572 1.100291 9.410241 11.419924 10.912492 12.078308 12.264833 13.474961 13.640816 14.185248 6.272041 6.247334 4.916792 4.908621 7.474571 7.442389 3.828398 3.833721 2.525807 2.477307 0.000000 2.428564 8.065761 8.332689 9.424915 8.322303 15.389753 15.741017 14.924669 5.289150 4.276572 6.696173 2.820861 2.202464 1.101325 8.742421 10.749690 10.271156 11.226784 11.752669 12.621801 13.090129 13.473179 5.209773 5.417467 4.792316 4.501552 7.082720 6.885578 2.618197 3.095801 3.101976 2.567248 1.809163 0.000000 7.728200 3.598464 2.055975 4.277322 4.748247 9.326837 9.397858 8.734487 4.169643 5.298013 4.060278 5.942446 7.253850 8.169776 1.103398 5.148076 2.187199 5.741147 5.869315 6.874580 6.986141 7.413043 4.732692 3.327523 5.176017 6.174707 3.818928 5.132931 6.335183 5.379147 7.184992 7.934422 9.134565 8.427292 0.000000 7.849274 2.902147 2.151471 3.053317 4.412887 8.778999 8.564022 8.012964 3.640504 4.614488 2.996476 5.647479 6.823418 7.991912 1.108575 4.120529 2.192466 5.074184 4.665540 6.260738 5.938549 6.614429 4.437552 3.175469 4.296020 5.318364 2.407141 3.956743 6.189685 5.342914 6.621048 7.345179 8.862737 8.377496 1.798009 0.000000 10.224701 4.065133 2.691738 4.070840 4.927571 7.323972 7.440889 6.795960 5.946872 7.272751 5.328483 8.142993 9.510580 10.528415 2.172802 4.211986 1.102976 4.530832 4.731770 5.271859 5.452449 5.677552 6.319084 5.380762 7.208670 7.945040 5.151126 6.185198 8.413734 7.733085 9.474722 10.052603 11.503103 10.720260 2.542206 3.103408 0.000000 10.321388 3.545213 2.827562 2.840947 4.697418 6.681650 6.402455 5.902307 5.632770 6.823595 4.622790 7.958166 9.207861 10.409603 2.189798 2.960451 1.102842 3.750760 3.180117 4.532492 4.081222 4.658641 6.157290 5.321146 6.624522 7.339977 4.246729 5.309590 8.342626 7.726804 9.066071 9.622925 11.304348 10.707274 3.110076 2.531160 1.791839 0.000000 9.918988 4.665899 3.441263 4.356250 5.914915 8.262463 7.898670 7.498861 6.083477 7.147302 5.405420 8.068643 9.263950 10.326670 2.169370 4.723158 1.106557 5.487805 4.873459 6.258077 5.734275 6.355097 6.732252 5.485154 6.811952 7.869296 4.872305 6.288460 8.563811 7.611264 9.021568 9.858244 11.213195 10.697097 2.510091 2.557581 1.790168 1.791061 0.000000 11.148339 2.882348 3.658892 2.761368 2.338932 4.852778 5.787174 4.670628 5.590432 6.962796 4.582691 8.104071 9.457909 10.660773 4.733922 2.186543 4.714668 1.094241 3.461085 2.179240 3.943819 3.434661 5.405958 5.843143 7.339661 7.020332 5.092219 4.651618 7.995389 8.284287 9.730633 9.511957 11.592975 10.613523 5.585275 5.133258 4.625775 4.173318 5.780878 0.000000 11.543486 4.328505 4.893609 2.564006 5.329600 5.784809 4.853545 4.669775 6.428918 7.288802 4.939299 8.749026 9.744284 11.177271 4.706030 2.170344 4.252005 3.451628 1.093541 3.928038 2.181806 3.430643 6.965436 6.649922 7.013115 7.365064 4.499811 4.985078 9.173287 8.892115 9.527265 9.835929 11.911795 11.551478 5.790341 4.370932 4.947702 3.210307 4.690582 4.348392 0.000000 13.658662 5.321733 5.860766 4.663338 4.841707 2.435552 3.976575 2.692159 8.090352 9.426150 6.972770 10.618231 11.945032 13.177644 6.657394 3.437415 6.120394 2.182135 3.927604 1.093087 3.448895 2.169100 7.931987 8.318837 9.727399 9.427350 7.328034 6.949810 10.518432 10.794390 12.174367 11.959569 14.094356 13.135804 7.538574 7.105040 5.862077 5.383903 7.040989 2.530709 5.020896 0.000000 13.998661 6.238376 6.718896 4.567021 6.817092 3.973910 2.426737 2.689835 8.704415 9.683012 7.226553 11.131440 12.186154 13.611777 6.660531 3.444438 5.797720 3.942267 2.185498 3.449380 1.092904 2.171523 9.077448 8.919712 9.499502 9.698015 6.947613 7.188701 11.450355 11.282600 12.027433 12.230013 14.370530 13.915939 7.714137 6.599597 6.142672 4.705380 6.206113 5.036362 2.545056 4.334140 0.000000 C14H21ClNO5P 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 0 328.5802609999998 AuxInfo=1/0/N:17,15,12,10,13,9,20,21,18,19,14,11,22,16,1,8,6,7,5,3,4,2/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,22.4/rA:43ClP4OOO1O1O1NCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s9;s2s9;s10;s12;s1s13;s3;s4;s15;s16;s16;s18;s19;s8s20s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7193106 0.0577813 0.0566035 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= 82333 LenC2= 12460 LenP2D= 37363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.45D-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= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1776.04082681834 -1775.21082796553 0.829998852814 -1769.42757300778 5.783254957747 -1769.42758600614 -0.000012998364 -1762.90118074091 6.526405265228 -1751.58157652195 11.319604218961 -1767.59715075309 -16.015574231134 -1775.32555109800 -7.728400344912 -1773.69584963413 1.629701463867 -1776.11818642711 -2.422336792980 -1776.11872301179 -0.000536584676 -1776.72376649126 -0.605043479470 -1776.38143422963 0.342332261630 -1776.74132228129 -0.359888051664 -1776.79601774881 -0.054695467519 -1776.79739775501 -0.001380006200 -1776.79875545104 -0.001357696027 -1776.79880029177 -0.000044840733 -1776.79884791088 -0.000047619109 -1776.79886976125 -0.000021850367 -1776.79887521035 -0.000005449100 -1776.79887616905 -0.000000958700 -1776.79887630473 -0.000000135684 -1776.79887633356 -0.000000028825 -1776.79887633601 -0.000000002455 -1776.79887633632 -0.000000000303 -1776.79887633626 0.000000000058 -1776.79887634 27 1.769773355219e+03 -8.152981317609e+03 2.620918192847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873884. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 6.48D+02 1.99D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.45D+02 2.77D+00. 129 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.25D+00 1.14D-01. 129 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.50D-03 4.03D-03. 80 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.12D-07 3.95D-05. 14 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.54D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.46D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.369 8.222 165.825 -2.393 13.892 177.270 499.455 20.271 296.529 -1.135 67.246 424.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3915.900S Sat Nov 4 14:11:40 2017 -100.68892 -76.51249 -18.82642 -18.80676 -18.79413 -18.79396 -18.76179 -14.20566 -10.00478 -9.98012 -9.97322 -9.96519 -9.95141 -9.94273 -9.94101 -9.93764 -9.93249 -9.93002 -9.92299 -9.91963 -9.91232 -9.90692 -9.16762 -6.99320 -6.97992 -6.97964 -6.48315 -4.70083 -4.69956 -4.69705 -1.10283 -0.99522 -0.95536 -0.94722 -0.89895 -0.81736 -0.78047 -0.76172 -0.74048 -0.72135 -0.71244 -0.70786 -0.67554 -0.64705 -0.61458 -0.59549 -0.58939 -0.56647 -0.55106 -0.54071 -0.53228 -0.50172 -0.48592 -0.46648 -0.46317 -0.46191 -0.45133 -0.43791 -0.43451 -0.42768 -0.42478 -0.42205 -0.40992 -0.40709 -0.40070 -0.39615 -0.38944 -0.38590 -0.38180 -0.37145 -0.35995 -0.35170 -0.34786 -0.34467 -0.34009 -0.33180 -0.32211 -0.31936 -0.31678 -0.31329 -0.30379 -0.29722 -0.27114 -0.26554 -0.26109 -0.25716 -0.25652 -0.25447 -0.25316 -0.25042 -0.23664 -0.23263 -0.13263 -0.06911 -0.06183 -0.04211 -0.03374 -0.02340 0.01898 0.03645 0.05138 0.05908 0.06209 0.07369 0.07533 0.08069 0.08572 0.09390 0.09953 0.10102 0.11746 0.12039 0.12293 0.12879 0.13056 0.13249 0.14070 0.14358 0.14565 0.15093 0.15496 0.15972 0.16086 0.16369 0.16871 0.17182 0.17633 0.18417 0.19110 0.19871 0.20508 0.21021 0.21644 0.21850 0.22382 0.22658 0.23261 0.24404 0.25106 0.25567 0.26658 0.27394 0.28029 0.28341 0.28909 0.29270 0.30121 0.30905 0.31363 0.31672 0.31863 0.32624 0.33136 0.33779 0.34081 0.34788 0.35443 0.36523 0.37645 0.37713 0.37969 0.38998 0.39588 0.40316 0.41255 0.41374 0.41721 0.42426 0.44708 0.44862 0.45280 0.46446 0.47134 0.48099 0.49516 0.50009 0.51709 0.52494 0.53806 0.53914 0.56283 0.57168 0.58688 0.59397 0.60667 0.61671 0.62924 0.63862 0.64873 0.67183 0.67828 0.69443 0.70160 0.71865 0.72572 0.73694 0.74445 0.76212 0.78522 0.80893 0.81575 0.81742 0.82832 0.84944 0.85368 0.86508 0.87816 0.89242 0.89374 0.90340 0.91704 0.92825 0.93742 0.95128 0.96799 0.97162 0.98098 0.99371 1.01045 1.01473 1.02845 1.03944 1.06833 1.07185 1.07576 1.08296 1.09807 1.11500 1.13132 1.14684 1.15042 1.16626 1.17408 1.19798 1.21033 1.21626 1.27239 1.28385 1.32507 1.35421 1.38068 1.43990 1.46899 1.54117 1.57336 1.60063 1.74645 1.75700 4.65436 4.72938 4.80228 5.90005 5.91125 5.92711 6.28398 8.65256 22.23340 22.45309 22.46175 22.50292 22.52251 22.54636 22.57115 22.59131 22.60461 22.61387 22.64307 22.65532 22.68071 22.74280 31.34924 41.44941 41.46239 41.49054 41.54461 41.56012 166.65500 217.52474 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 P O 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 H H H H -0.085889 1.254242 -0.490384 -0.545574 -0.601630 -0.212631 -0.217493 0.021874 -0.314442 -0.349134 -0.791102 -0.346967 -0.349023 -0.591252 -0.242055 0.387116 -0.646339 -0.297520 -0.361730 -0.343863 -0.335132 0.379732 0.235232 0.223195 0.193402 0.196765 0.266355 0.298599 0.196320 0.219034 0.228815 0.207861 0.268875 0.258439 0.234918 0.201255 0.243428 0.242607 0.213054 0.310783 0.262979 0.288464 0.288814 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 Cl P O O O O O N C C C C C C C C C C C C C C -0.085889 1.254242 -0.490384 -0.545574 -0.601630 -0.212631 -0.217493 0.021874 0.143985 0.041033 -0.226148 0.068388 0.087653 -0.063938 0.194119 0.387116 0.052751 0.013263 -0.098750 -0.055399 -0.046319 0.379732 0.00000 3.06645941e+00 2.11165046e-01 1.66958894e+00 3.27369012e+02 8.22177656e+00 1.65825050e+02 -2.39284359e+00 1.38916005e+01 1.77269941e+02 -19.1606 -1.7130 -0.0014 -0.0007 -0.0005 4.3356 8.6872 13.9267 16.1010 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 -16.6638 11.8119 15.2414 21.9255 31.1721 37.2324 50.9624 71.6603 74.7127 80.4068 97.2211 101.7816 116.4306 128.1910 148.6127 160.6109 164.3310 189.8617 212.9361 232.6850 240.4764 271.8348 286.1474 305.1851 330.2511 345.0186 352.4025 403.7797 413.8244 415.1772 451.9279 488.6594 496.9506 510.6548 553.8360 596.1390 600.4892 624.1832 665.7957 667.2692 728.9524 733.6573 736.0028 758.5130 777.0583 798.1525 809.2570 834.8308 837.3190 857.6483 868.8954 876.4115 927.1004 982.8187 983.9388 995.2354 998.5780 1009.7841 1020.4137 1038.8356 1048.3753 1061.8699 1076.8959 1092.2654 1093.5710 1097.2116 1108.1687 1115.4822 1138.6446 1168.3256 1174.3233 1208.8926 1221.1280 1224.1371 1239.3420 1265.5638 1268.5670 1281.6097 1292.5727 1293.1809 1297.9297 1309.7786 1333.1138 1348.5163 1356.2089 1363.1512 1370.3407 1390.5083 1396.9594 1424.4123 1429.3581 1446.7288 1450.9686 1460.3119 1464.7863 1467.7621 1473.5532 1475.1420 1484.3245 1487.9710 1589.3534 1603.1692 2958.0643 2960.1906 2974.5171 2985.0262 2991.2911 2992.9753 3003.7011 3023.5232 3023.8959 3042.7553 3051.2976 3056.9988 3068.7857 3087.9281 3093.7472 3112.7162 3132.2196 3158.0273 3166.9969 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