Gaussian 09 GINC-KIMIK2071 CBGUSER 000255230 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,6,5,10,9,13,14,8,7,4,12,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38OOOCCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s7;s8;s2s9;s3s10s11;s2;s13;s3;s14;s14;s16;s17;s18s19;s4;s5;s5;s6;s6;s9;s10;s1;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6020.inp" -scrdir="/scratch/" chk=000255230.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 000255230 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 4 28 11 13 12 15 5 7 21 6 22 23 8 24 25 8 9 10 11 26 12 27 12 14 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 38 1.439 0.9746 1.383 1.4507 1.376 1.4484 1.5548 1.5089 1.1097 1.5481 1.1043 1.0994 1.5043 1.105 1.1048 1.4039 1.3958 1.3976 1.3938 1.0885 1.3967 1.0837 1.4307 1.5047 1.1044 1.1118 1.4022 1.4016 1.0982 1.0935 1.0933 1.3978 1.0881 1.3969 1.0923 1.3987 1.0885 1.3989 1.0887 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 12 1 1 1 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 7 7 11 8 8 12 2 2 9 3 3 10 2 2 2 14 14 29 13 13 16 3 3 3 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 13 15 5 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 11 26 26 12 27 27 9 12 12 10 11 11 14 29 30 29 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 110.4513 117.6508 117.189 111.2935 107.0909 108.0043 105.1462 112.6187 112.5804 106.9136 109.7058 111.4983 110.3769 111.3038 107.0681 105.1373 111.3727 111.382 111.2753 111.1862 106.5823 110.7973 127.5695 121.632 111.5699 127.3376 121.0924 117.8469 120.243 121.9094 117.9043 120.45 121.6436 126.2655 113.0191 120.7109 126.1474 113.0465 120.8057 112.4322 109.6657 100.0156 113.2531 111.1041 109.5768 119.7187 120.308 119.9588 101.4422 110.4635 110.4572 110.9647 110.9986 112.0418 119.8272 120.3945 119.7783 119.9745 119.2429 120.7808 120.208 119.8176 119.9743 120.1096 119.8525 120.0378 119.9213 120.0338 120.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 13 13 11 11 11 15 15 12 12 12 1 1 1 7 7 7 21 21 21 1 1 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 9 9 4 4 8 8 6 6 7 7 7 7 26 26 8 8 27 27 2 2 9 9 2 2 29 29 30 30 13 13 17 17 13 13 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 11 11 13 13 13 12 12 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 7 21 9 12 14 29 30 10 11 31 32 33 6 22 23 6 22 23 6 22 23 8 9 8 9 8 9 8 24 25 8 24 25 8 24 25 7 10 7 10 7 10 6 10 6 10 11 26 11 26 12 27 12 27 2 12 2 12 3 11 3 11 3 10 3 10 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 63.6067 178.0139 -60.4974 -12.3348 168.4384 78.1246 -48.8243 -163.9399 1.3095 -178.9178 179.5466 61.8258 -62.6963 122.2192 2.5174 -115.9169 6.6073 -113.0945 128.4712 -116.3301 123.968 5.5338 -123.3983 56.9947 -4.9203 175.4727 118.0417 -61.5653 -5.9471 -126.5788 114.5824 113.3218 -7.3099 -126.1487 -127.9333 111.4349 -7.4038 3.0791 -177.018 123.7749 -56.3222 -117.5794 62.3235 1.1953 -178.7145 -179.1705 0.9196 179.3218 -0.9754 -0.2467 179.4561 179.2799 -0.2074 -0.8256 179.6872 -179.6417 -0.4694 0.6608 179.833 179.8667 0.1101 -0.6526 179.5909 0.034 179.8204 -179.2409 0.5455 -156.7677 24.6204 -31.7618 149.6264 92.0699 -86.5419 -178.4671 1.5578 0.1496 -179.8255 178.691 -1.8028 0.0825 179.5887 -0.2171 179.8967 179.7582 -0.128 -0.248 179.8085 -179.7465 0.31 0.0522 -179.9138 179.9383 -0.0278 0.181 -179.8529 -179.8756 0.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10876 LenP2D= 34822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00242 0.00702 0.00884 0.01050 0.01325 0.01388 0.01524 0.01554 0.01858 0.01940 0.01987 0.02032 0.02078 0.02092 0.02101 0.02108 0.02110 0.02114 0.02118 0.02122 0.02125 0.02130 0.02157 0.02589 0.03259 0.03389 0.05026 0.05323 0.05640 0.06018 0.06107 0.06669 0.07133 0.07373 0.08075 0.08089 0.09933 0.10290 0.10595 0.12021 0.13309 0.14435 0.14967 0.15964 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16054 0.16126 0.16819 0.21136 0.21997 0.22003 0.22862 0.23258 0.23476 0.23956 0.24450 0.24842 0.24920 0.25023 0.25189 0.25397 0.26632 0.27190 0.28882 0.30593 0.31727 0.32314 0.32475 0.32800 0.33171 0.33212 0.33274 0.33356 0.33742 0.33865 0.33944 0.34425 0.34470 0.34597 0.34972 0.34990 0.35047 0.35103 0.35547 0.35831 0.38515 0.39148 0.40005 0.41689 0.41735 0.42610 0.44194 0.45464 0.45555 0.45781 0.45891 0.46321 0.46765 0.47264 0.49185 0.52254 0.56153 RFO step: Lambda=-1.31423536D-08. 1 2 0.00040439 0.00000011 0.00000008 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 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 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 2.79022 1.87221 2.65715 2.78111 2.65115 2.76332 2.94797 2.86469 2.10583 2.95245 2.09003 2.08814 2.88114 2.08921 2.09584 2.66057 2.66371 2.66740 2.66612 2.06456 2.67329 2.06810 2.71302 2.88007 2.09534 2.08780 2.67637 2.67756 2.07868 2.09391 2.09429 2.67162 2.07445 2.66877 2.07034 2.67177 2.07106 2.67401 2.07111 2.07094 1.89935 2.05843 2.04245 1.98929 1.91901 1.90037 1.79701 1.92978 1.92654 1.84033 1.86614 1.97634 1.91245 1.97155 1.89355 1.79309 1.96265 1.93346 1.97504 1.93378 1.86704 1.93395 2.23152 2.11738 1.93142 2.25326 2.09824 2.07759 2.08658 2.11900 2.08203 2.09843 2.10267 2.18188 2.00722 2.09391 2.17397 2.01218 2.09702 1.98406 1.92849 1.79054 1.93840 1.92760 1.88743 2.09725 2.10363 2.08153 1.83345 1.94500 1.94527 1.91440 1.91461 1.90976 2.10299 2.09080 2.08939 2.09930 2.07712 2.10669 2.09512 2.09213 2.09591 2.09930 2.09010 2.09378 2.08808 2.09707 2.09803 1.31262 -2.96345 -0.85076 -0.03871 3.08292 1.34077 -0.85225 -2.86099 0.00613 -3.12939 3.14070 1.06883 -1.07023 2.53489 0.50027 -1.58425 0.45707 -1.57755 2.62112 -1.60085 2.64771 0.56320 -2.42419 0.74532 -0.29811 2.87139 1.76209 -1.35159 -0.44840 -2.57748 1.61749 1.55443 -0.57464 -2.66286 -2.61547 1.53864 -0.54958 0.27639 -2.89012 2.39704 -0.76947 -1.78928 1.32740 0.01355 -3.10567 3.12935 0.01013 3.11728 -0.03084 0.00623 3.14130 -3.12775 0.02492 -0.01314 3.13953 3.10154 -0.01917 -0.03340 3.12907 -3.13511 0.00013 -0.00462 3.13061 0.02925 -3.10655 -3.13121 0.01617 -2.62212 0.56200 -0.43437 2.74974 1.65961 -1.43946 -3.09046 0.05456 0.00914 -3.12902 3.09776 -0.05679 -0.00169 3.12694 -0.00851 3.14118 3.12966 -0.00384 -0.00641 3.13592 -3.13483 0.00751 0.00036 -3.13677 3.13384 -0.00329 0.00707 -3.13898 -3.13527 0.00186 0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00001 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 0.00000 0.00000 0.00002 -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 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00007 -0.00007 -0.00008 0.00002 0.00015 0.00006 0.00001 -0.00006 0.00008 -0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00006 -0.00006 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 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0.00001 0.00002 0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00008 0.00001 -0.00002 -0.00008 0.00001 0.00004 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00003 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 -0.00063 -0.00062 -0.00062 0.00027 0.00019 -0.00030 -0.00025 -0.00027 -0.00005 0.00015 0.00025 0.00025 0.00025 -0.00012 -0.00012 -0.00013 -0.00011 -0.00012 -0.00012 -0.00019 -0.00019 -0.00020 0.00006 0.00010 0.00007 0.00011 0.00014 0.00019 0.00011 0.00006 0.00011 0.00011 0.00007 0.00012 0.00009 0.00004 0.00009 -0.00007 -0.00009 -0.00002 -0.00005 -0.00005 -0.00007 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00003 0.00006 0.00001 0.00004 -0.00012 -0.00004 -0.00009 0.00000 0.00019 -0.00001 0.00016 -0.00004 -0.00008 0.00010 -0.00016 0.00003 0.00005 0.00008 0.00002 0.00004 0.00006 0.00009 0.00004 0.00005 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00002 -0.00007 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00007 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00020 0.00002 -0.00007 0.00000 -0.00004 0.00002 -0.00008 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00009 -0.00006 -0.00008 -0.00016 0.00002 0.00019 0.00010 0.00002 -0.00005 0.00010 -0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00100 -0.00106 -0.00108 0.00038 0.00029 -0.00040 -0.00041 -0.00039 -0.00015 0.00002 0.00032 0.00034 0.00030 -0.00020 -0.00014 -0.00014 -0.00009 -0.00003 -0.00002 -0.00031 -0.00025 -0.00024 0.00023 0.00022 0.00014 0.00013 0.00042 0.00041 0.00001 -0.00010 -0.00007 -0.00006 -0.00017 -0.00014 -0.00012 -0.00024 -0.00021 0.00007 0.00004 0.00015 0.00013 0.00014 0.00012 -0.00014 -0.00011 -0.00013 -0.00010 0.00006 -0.00006 0.00005 -0.00007 0.00010 0.00013 0.00007 0.00010 -0.00006 0.00003 0.00006 0.00015 0.00018 0.00000 0.00016 -0.00002 -0.00014 0.00003 -0.00022 -0.00006 0.00005 0.00005 0.00004 0.00004 0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00003 0.00004 0.00000 -0.00005 -0.00001 -0.00004 0.00000 2.79042 1.87223 2.65708 2.78111 2.65110 2.76335 2.94789 2.86470 2.10579 2.95244 2.09003 2.08815 2.88113 2.08920 2.09585 2.66057 2.66371 2.66741 2.66610 2.06457 2.67330 2.06809 2.71306 2.88006 2.09534 2.08780 2.67636 2.67756 2.07868 2.09390 2.09427 2.67163 2.07444 2.66877 2.07033 2.67176 2.07105 2.67401 2.07111 2.07093 1.89931 2.05843 2.04254 1.98923 1.91893 1.90021 1.79703 1.92997 1.92664 1.84035 1.86608 1.97645 1.91241 1.97154 1.89352 1.79310 1.96269 1.93342 1.97512 1.93373 1.86702 1.93394 2.23153 2.11737 1.93141 2.25325 2.09826 2.07760 2.08659 2.11898 2.08202 2.09841 2.10270 2.18187 2.00722 2.09392 2.17401 2.01216 2.09700 1.98409 1.92846 1.79052 1.93841 1.92761 1.88743 2.09725 2.10363 2.08153 1.83346 1.94503 1.94524 1.91437 1.91461 1.90979 2.10299 2.09080 2.08939 2.09930 2.07712 2.10669 2.09512 2.09213 2.09590 2.09930 2.09011 2.09378 2.08808 2.09707 2.09803 1.31162 -2.96451 -0.85184 -0.03833 3.08321 1.34037 -0.85266 -2.86138 0.00597 -3.12937 3.14101 1.06917 -1.06993 2.53469 0.50012 -1.58438 0.45699 -1.57758 2.62110 -1.60116 2.64746 0.56295 -2.42396 0.74554 -0.29798 2.87152 1.76251 -1.35118 -0.44839 -2.57758 1.61742 1.55438 -0.57481 -2.66300 -2.61560 1.53840 -0.54979 0.27646 -2.89008 2.39720 -0.76934 -1.78913 1.32751 0.01341 -3.10578 3.12922 0.01003 3.11734 -0.03089 0.00628 3.14123 -3.12765 0.02505 -0.01307 3.13963 3.10148 -0.01914 -0.03334 3.12922 -3.13492 0.00013 -0.00446 3.13059 0.02911 -3.10653 -3.13143 0.01611 -2.62207 0.56205 -0.43434 2.74978 1.65966 -1.43941 -3.09047 0.05453 0.00913 -3.12905 3.09779 -0.05675 -0.00166 3.12699 -0.00856 3.14117 3.12963 -0.00383 -0.00642 3.13592 -3.13484 0.00749 0.00043 -3.13674 3.13387 -0.00329 0.00702 -3.13900 -3.13531 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.001914 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922151e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 4 28 11 13 12 15 5 7 21 6 22 23 8 24 25 8 9 10 11 26 12 27 12 14 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 38 1.4765 0.9907 1.4061 1.4717 1.4029 1.4623 1.56 1.5159 1.1144 1.5624 1.106 1.105 1.5246 1.1056 1.1091 1.4079 1.4096 1.4115 1.4109 1.0925 1.4146 1.0944 1.4357 1.5241 1.1088 1.1048 1.4163 1.4169 1.1 1.1081 1.1082 1.4138 1.0978 1.4123 1.0956 1.4138 1.096 1.415 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 12 1 1 1 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 7 7 11 8 8 12 2 2 9 3 3 10 2 2 2 14 14 29 13 13 16 3 3 3 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 13 15 5 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 11 26 26 12 27 27 9 12 12 10 11 11 14 29 30 29 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 108.8249 117.9394 117.0237 113.9779 109.9513 108.883 102.9611 110.5684 110.3825 105.4431 106.9217 113.2361 109.5754 112.9614 108.4923 102.7365 112.4518 110.7791 113.1617 110.7976 106.9734 110.8069 127.8568 121.317 110.6622 129.1025 120.2204 119.0374 119.552 121.4096 119.2913 120.2314 120.4743 125.0126 115.0055 119.9722 124.5595 115.2893 120.1503 113.6781 110.4945 102.5904 111.0623 110.4433 108.1418 120.1636 120.5292 119.2631 105.0489 111.4401 111.4558 109.6873 109.699 109.4209 120.4923 119.7939 119.7135 120.2811 119.0102 120.7045 120.0415 119.8703 120.0866 120.2809 119.7542 119.9649 119.6381 120.1532 120.2082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 13 13 11 11 11 15 15 12 12 12 1 1 1 7 7 7 21 21 21 1 1 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 9 9 4 4 8 8 6 6 7 7 7 7 26 26 8 8 27 27 2 2 9 9 2 2 29 29 30 30 13 13 17 17 13 13 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 11 11 13 13 13 12 12 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 7 21 9 12 14 29 30 10 11 31 32 33 6 22 23 6 22 23 6 22 23 8 9 8 9 8 9 8 24 25 8 24 25 8 24 25 7 10 7 10 7 10 6 10 6 10 11 26 11 26 12 27 12 27 2 12 2 12 3 11 3 11 3 10 3 10 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 75.2078 -169.7934 -48.7449 -2.2179 176.6386 76.8202 -48.8303 -163.9229 0.3511 -179.3006 179.9488 61.2393 -61.3195 145.2385 28.6631 -90.7708 26.1883 -90.3871 150.179 -91.722 151.7027 32.2687 -138.8957 42.7035 -17.0805 164.5187 100.9605 -77.4404 -25.6917 -147.6785 92.6753 89.0625 -32.9243 -152.5705 -149.8556 88.1576 -31.4887 15.8361 -165.5917 137.3404 -44.0874 -102.5179 76.0543 0.7762 -177.9415 179.2983 0.5806 178.607 -1.7668 0.3568 179.983 -179.207 1.4278 -0.7531 179.8817 177.7053 -1.0984 -1.9137 179.2826 -179.6285 0.0073 -0.2649 179.3709 1.6759 -177.9924 -179.4052 0.9265 -150.2362 32.2001 -24.8878 157.5486 95.0885 -82.4752 -177.0705 3.1258 0.5239 -179.2797 177.4887 -3.2538 -0.0967 179.1607 -0.4878 179.9761 179.3161 -0.22 -0.3675 179.6753 -179.6123 0.4305 0.0205 -179.7237 179.5556 -0.1886 0.4053 -179.8506 -179.6375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.869904 5.607598 3.548269 4.563299 2.554270 1.416902 6.156553 2.444443 0.000000 6.173798 4.927598 7.264037 6.364456 7.903309 8.246765 5.994024 7.170644 4.940460 7.457040 5.335246 6.642065 3.851436 2.456939 8.651821 1.413760 2.826338 0.000000 6.955997 4.316273 6.082474 6.628199 7.992841 7.881131 5.893437 6.700854 4.868820 6.638535 4.777683 5.744336 3.852062 2.453584 7.311672 2.821370 1.412254 2.445388 0.000000 6.893176 5.152545 7.191690 6.797125 8.267614 8.413603 6.326615 7.337114 5.338054 7.499674 5.552798 6.687618 4.363482 2.840237 8.486562 2.449284 2.451953 1.413838 1.415024 0.000000 2.118232 5.503586 6.192777 1.114355 2.212886 3.009329 2.171757 3.020930 3.080907 4.291965 4.331061 4.819552 5.719190 5.523904 7.028528 5.612516 5.850333 6.027162 6.239800 6.329976 0.000000 2.567998 6.369262 6.403459 2.158982 1.105997 2.195936 2.874037 2.897478 4.112655 4.155967 5.070161 5.090450 6.858871 7.305110 6.905975 7.580618 7.879100 8.385979 8.648378 8.890323 3.052962 0.000000 3.102741 7.111373 7.113428 2.239367 1.104998 2.238081 3.357504 3.360137 4.710704 4.722371 5.761229 5.765706 7.588402 7.705919 7.567173 7.906621 8.056915 8.444023 8.575671 8.766441 2.455178 1.794299 0.000000 4.498568 6.327664 5.393008 3.414921 2.232173 1.105561 3.281966 2.207429 4.545297 2.958819 4.953195 4.306769 7.270241 7.779114 5.424545 8.430122 8.004966 9.232094 8.836834 9.422833 4.054055 2.426761 2.801386 0.000000 4.425104 6.243080 5.517589 3.017374 2.213706 1.109069 3.039039 2.180672 4.322935 3.100993 4.857808 4.359517 7.117277 7.282788 5.680539 7.883044 7.286858 8.451064 7.888330 8.455382 3.157399 3.080809 2.451203 1.779940 0.000000 2.850133 2.795803 4.585203 2.889452 4.283385 4.578414 2.167852 3.437984 1.092519 3.943360 2.188764 3.465754 2.614470 2.774340 5.881088 3.089962 3.619494 4.102010 4.507224 4.716323 3.195219 4.571525 5.119196 5.420174 5.128249 0.000000 5.699851 4.579583 2.773625 4.585093 4.322542 2.933903 3.436573 2.178454 3.945479 1.094390 3.465937 2.183858 5.896557 6.541636 2.555028 7.595472 6.490635 8.481247 7.500204 8.441349 5.112634 4.655965 5.158453 2.909788 3.228643 5.037685 0.000000 0.990730 6.329707 7.420711 2.026254 2.852056 4.261136 3.300323 4.345471 3.945310 5.640362 5.326639 6.046888 6.205518 6.228444 8.361394 5.970497 6.996905 6.537927 7.479179 7.275072 2.310654 2.895354 3.060649 5.003181 4.814531 3.668080 6.505609 0.000000 4.699642 2.130262 4.607545 5.006544 6.256040 6.394446 4.073056 5.052567 2.739100 5.050326 2.695767 4.042369 1.108806 2.183317 6.039688 2.685200 3.446199 4.087687 4.620256 4.880484 5.431201 6.318093 7.193004 7.048516 7.048180 2.242230 6.062218 5.524088 0.000000 6.388790 2.023702 4.435581 6.484194 7.680144 7.547411 5.342209 6.077451 3.950289 5.696014 3.301972 4.402176 1.104814 2.172473 5.846221 3.109458 3.024190 4.355201 4.294273 4.836629 6.819827 7.822121 8.638772 8.161764 8.098114 3.696769 6.577620 7.229088 1.792466 0.000000 8.399128 4.483691 2.045368 7.553846 7.726319 6.503111 6.089199 5.351544 5.730882 3.946905 4.443094 3.321926 5.904335 6.754117 1.099989 8.124872 6.459144 9.079267 7.620680 8.860649 8.025761 7.964813 8.656874 6.512533 6.765058 6.630553 3.648317 9.334328 6.484793 5.998332 0.000000 7.370191 4.608897 2.133211 6.516182 6.421945 5.172218 5.159068 4.204960 5.135447 2.859337 4.100523 2.767487 6.045261 7.004963 1.108051 8.252419 6.952444 9.291146 8.152808 9.250011 7.139820 6.534170 7.358541 4.985756 5.575816 6.145981 2.351033 8.284486 6.350428 6.355050 1.805263 0.000000 7.581760 4.635189 2.133556 6.506473 6.530304 5.166695 5.160693 4.206979 5.137970 2.856146 4.108226 2.768391 6.093664 6.699790 1.108248 7.994476 6.300624 8.816883 7.309784 8.516871 6.863820 6.934072 7.344659 5.223523 5.230293 6.148136 2.345682 8.439208 6.619295 6.490763 1.805554 1.809039 0.000000 5.156128 4.093246 6.658208 5.692719 7.197794 7.661077 5.261253 6.521370 4.088040 6.831319 4.542945 5.975543 2.752526 2.180806 8.109522 1.097751 3.440330 2.177675 3.919074 3.441861 5.726810 7.409901 7.897940 8.516166 8.141832 3.101827 7.905710 5.651331 2.454398 3.256631 8.569318 8.546239 8.501671 0.000000 6.701142 2.586564 4.039632 6.212797 7.379989 6.953037 5.062629 5.571254 3.937048 5.122069 3.261050 3.997555 2.746153 2.171069 5.270083 3.432815 1.095575 3.921837 2.185133 3.448596 6.128764 7.934192 8.156031 7.743524 7.079358 3.980645 5.892610 7.447936 3.770077 3.096926 5.491044 6.145890 5.399396 4.339401 0.000000 6.449199 5.886132 8.269593 6.813347 8.369841 8.880940 6.648569 7.905811 5.684649 8.319627 6.235164 7.576352 4.725386 3.447488 9.666282 2.177883 3.922280 1.095955 3.440355 2.180279 6.432599 8.816115 8.831067 9.881396 9.096719 4.746014 9.366091 6.674958 4.779689 5.201544 10.123357 10.261439 9.835935 2.503706 5.017752 0.000000 7.738179 4.961802 6.354394 7.248616 8.521772 8.271912 6.488890 7.137863 5.575776 6.981248 5.373676 6.136828 4.727855 3.444298 7.445535 3.917338 2.175302 3.439375 1.095985 2.180064 6.785226 9.258036 9.055785 9.218896 8.150962 5.361575 7.738645 8.248591 5.577487 5.112024 7.694753 8.368607 7.319004 5.015026 2.515609 4.347582 0.000000 7.637613 6.219042 8.156531 7.521731 8.975798 9.156785 7.177123 8.174344 6.292439 8.388541 6.564744 7.647867 5.459293 3.936129 9.402415 3.443136 3.445121 2.180941 2.182599 1.095892 6.932792 9.656676 9.375329 10.198203 9.105883 5.671724 9.302821 7.917793 5.956929 5.908693 9.772773 10.195472 9.354590 4.347315 4.355815 2.513734 2.513828 0.000000 0.4191143 0.2331229 0.1698066 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10840 LenP2D= 34557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.767481791128 -882.850179514268 -0.082697723141 -883.040550644038 -0.190371129770 -883.046191849966 -0.005641205928 -883.082801999153 -0.036610149187 -883.085066647250 -0.002264648097 -883.085147406162 -0.000080758912 -883.085169571750 -0.000022165588 -883.085188003162 -0.000018431412 -883.085188202361 -0.000000199198 -883.085188477804 -0.000000275443 -883.085188712676 -0.000000234872 -883.085188730535 -0.000000017858 -883.085188731526 -0.000000000991 -883.085188731623 -0.000000000097 -883.085188731667 -0.000000000044 -883.085188732 16 8.796403443662e+02 -5.068636676925e+03 1.801758984438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81712360e-01 -3.46654997e-01 5.93363957e-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 8 8 8 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 0.005896443 0.023097445 -0.015484886 0.003522799 -0.002532652 -0.007048125 0.006398220 -0.002180962 -0.006104670 0.000547238 -0.005878461 0.000789967 -0.001236710 -0.003529770 0.005633124 -0.008075346 -0.007432328 -0.001051865 -0.012400806 -0.008054566 0.007948254 -0.001984438 0.005841905 0.006448313 0.003886777 0.006975998 0.002163480 -0.000550069 -0.001770853 -0.002252876 -0.003711894 -0.007838784 -0.001998272 0.005093289 0.007610567 0.004691013 0.006859211 -0.003328887 -0.013468489 -0.003074013 0.004953603 -0.005363350 0.013182401 0.003985720 -0.005298073 -0.000907923 0.003642969 -0.001522959 -0.001216857 -0.008865721 -0.004505072 0.002434269 0.009223880 0.004728343 0.002837616 -0.007996743 0.003433314 0.005017138 0.000304937 0.009229407 0.000725833 -0.004510975 0.001898497 0.001766333 0.001885556 -0.001058668 -0.000723852 -0.001590284 0.003391132 -0.001231507 -0.001334197 -0.000978127 -0.000526347 -0.001862643 0.000681733 0.001727754 0.001870388 0.000984700 -0.003076578 -0.005767417 -0.003324307 -0.007132306 0.006692327 0.010780895 0.000681919 0.004110265 0.001130988 -0.000733580 0.007026488 0.003940197 -0.003712193 -0.006791989 -0.003537432 -0.008495910 -0.001660068 -0.003968237 -0.003628683 -0.008346853 0.003334420 -0.002361628 0.004871107 -0.002940873 -0.000535795 -0.001246920 -0.000918078 0.000898654 0.004395629 0.002573249 0.001385940 -0.004189862 0.002155100 0.002454598 0.000222150 0.004888236 0.023097445 0.005557689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.096687180745 -883.096692290194 -0.000005109449 -883.096692228507 0.000000061686 -883.096692354609 -0.000000126101 -883.096692356094 -0.000000001485 -883.096692359847 -0.000000003753 -883.096692359992 -0.000000000146 -883.096692359995 -0.000000000003 -883.096692360 8 8.787198926549e+02 -5.028515801611e+03 1.782210537853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.00503 0.01076 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85944 0.94727 0.91706 1.30373 0.98303 1.14194 0.51459 0.27903 0.37474 1.13233 0.85933 0.94446 0.91266 1.07908 1.10836 1.23991 0.28328 0.28347 0.40973 1.13234 0.85934 0.94748 0.90010 1.19898 1.07724 1.15068 0.38734 0.24404 0.33974 1.17445 0.81402 0.73935 0.59155 0.89499 0.71000 0.93844 0.13950 0.03211 0.20683 1.17433 0.81419 0.72660 0.62803 0.87543 0.86338 0.91330 0.13227 0.12618 0.20990 1.17427 0.81420 0.72173 0.65561 0.88714 0.88418 0.89929 0.16508 0.14834 0.20867 1.17432 0.81380 0.74996 0.43432 0.88928 0.88273 0.83995 -0.07014 -0.08748 0.03078 1.17436 0.81382 0.74908 0.44403 0.86827 0.88013 0.84671 0.00272 -0.11404 0.03008 1.17428 0.81396 0.74399 0.55988 0.89376 0.90084 0.85428 0.15111 0.23930 0.20472 1.17427 0.81402 0.73950 0.56815 0.87923 0.90179 0.87111 0.17583 0.22869 0.22292 1.17439 0.81393 0.76881 0.31172 0.77694 0.89818 0.87311 0.03327 -0.01351 0.08915 1.17440 0.81392 0.76841 0.35072 0.88815 0.86060 0.79410 0.08545 0.02340 0.09059 1.17438 0.81409 0.74185 0.67838 0.90247 0.77103 0.92833 0.16345 0.12950 0.16762 1.17441 0.81401 0.75841 0.37982 0.80545 0.91551 0.86251 0.12458 -0.18684 -0.06087 1.17435 0.81431 0.74814 0.68624 0.93334 0.77411 0.92830 0.19209 0.09889 0.18814 1.17439 0.81408 0.75051 0.55461 0.81813 0.91755 0.87685 0.22206 0.17778 0.11377 1.17439 0.81406 0.75274 0.55127 0.79709 0.92647 0.88847 0.15374 0.16891 0.11316 1.17442 0.81416 0.75608 0.51816 0.80142 0.92024 0.88038 0.15892 0.09139 0.10268 1.17442 0.81414 0.75546 0.52641 0.80416 0.92178 0.87596 0.19690 0.10521 0.05361 1.17442 0.81417 0.75538 0.53391 0.80898 0.90011 0.89254 0.21107 -0.01199 0.16274 0.51495 0.27670 0.50936 0.25384 0.51538 0.27905 0.51308 0.26285 0.51167 0.26510 0.51293 0.20455 0.51567 0.23019 0.49150 0.17163 0.51313 0.27067 0.51207 0.24055 0.51313 0.24217 0.51181 0.26947 0.51194 0.27088 0.51567 0.25253 0.51262 0.22369 0.51617 0.25854 0.51611 0.25779 0.51601 0.25691 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 O O O 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 -0.453207 -0.252619 -0.237265 -0.241242 -0.463604 -0.558504 0.342489 0.304853 -0.536113 -0.575485 0.273999 0.150246 -0.471090 0.413015 -0.537891 -0.419728 -0.340291 -0.217846 -0.228045 -0.241353 0.208343 0.236804 0.205572 0.224073 0.223234 0.282520 0.254138 0.336870 0.216198 0.247379 0.244702 0.218722 0.217178 0.231794 0.263688 0.225290 0.226094 0.227083 0.00000 -5.63047484e-01 -4.18280831e-01 7.88411683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4311 -1.0632 2.0039 2.6822 -109.4577 -102.5996 -107.5841 6.2588 -0.6630 8.6957 -2.9106 3.9476 -1.0370 6.2588 -0.6630 8.6957 -32.8027 -9.8906 -9.3582 -0.0810 -11.0000 31.3050 -9.3227 2.9208 -28.0681 -21.5477 -4946.1829 -1733.5362 -1780.9773 -639.2383 -142.2918 -508.0227 -412.5895 -132.5110 -454.0866 -1099.9011 -968.2560 -477.5050 -135.6847 -31.3790 -172.5376 0 -883.0966924 9.333E-9 1.171E-5 -2.1639271,2.9349261,-0.770999,4.6532766,-0.4928888,6.4650591 C01 [X(C17H18O3)] -0.5630475 -0.4182808 0.7884117 @ 0.000011138 0.000023878 -0.000007242 -0.000040867 0.000003747 0.000004371 -0.000014975 0.000028150 0.000023569 -0.000009856 -0.000055306 0.000011005 0.000009505 -0.000004019 -0.000000115 -0.000002162 0.000012557 -0.000017311 -0.000012313 0.000000419 -0.000009297 0.000001523 -0.000001427 -0.000001046 0.000005099 -0.000009100 -0.000004534 0.000004075 0.000001306 -0.000004838 0.000041883 0.000025626 0.000005864 0.000020920 -0.000039408 -0.000023352 0.000009429 0.000001534 0.000015246 -0.000007680 0.000005069 0.000001432 -0.000001099 -0.000014681 -0.000011797 -0.000008491 -0.000000567 -0.000002179 -0.000000457 0.000001301 0.000005540 0.000002869 -0.000001138 0.000007027 -0.000000677 -0.000000244 0.000000773 -0.000007051 0.000006894 0.000006802 0.000001729 0.000014438 -0.000007668 0.000000585 -0.000002090 -0.000001835 -0.000010184 -0.000006690 -0.000006250 0.000002116 -0.000008163 0.000001701 0.000001536 -0.000006613 -0.000000978 0.000002436 0.000003703 -0.000002053 0.000001550 0.000001402 -0.000001495 -0.000014536 -0.000000118 0.000004136 -0.000001107 0.000001700 0.000000621 0.000001531 -0.000000464 0.000001965 0.000005099 0.000003652 -0.000001064 0.000010281 -0.000000380 -0.000005458 0.000007203 0.000006419 -0.000002323 -0.000002628 0.000000239 0.000004754 0.000002544 0.000002650 0.000001871 -0.000003786 0.000000947 0.000004968 -0.000001001 0.000003091 0.000004105 -0.000004182 0.000001686 0.000005084 252.18009999999987 AuxInfo=1/0/N:15,20,18,19,16,17,6,5,10,9,13,14,8,7,4,12,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38OOOCCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s7;s8;s2s9;s3s10s11;s2;s13;s3;s14;s14;s16;s17;s18s19;s4;s5;s5;s6;s6;s9;s10;s1;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000255230 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,6,5,10,9,13,14,8,7,4,12,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38OOOCCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s7;s8;s2s9;s3s10s11;s2;s13;s3;s14;s14;s16;s17;s18s19;s4;s5;s5;s6;s6;s9;s10;s1;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6807.inp" -scrdir="/scratch/" chk=000255230-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 000255230 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000049 0.075950 0.020786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.547634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.4886220642 236 552 236 72 72 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 38 38 38 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 0 252.18009999999987 AuxInfo=1/0/N:15,20,18,19,16,17,6,5,10,9,13,14,8,7,4,12,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38OOOCCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s7;s8;s2s9;s3s10s11;s2;s13;s3;s14;s14;s16;s17;s18s19;s4;s5;s5;s6;s6;s9;s10;s1;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408317 0.000000 6.476702 2.629617 0.000000 1.476521 5.118892 5.718041 0.000000 2.546727 6.127434 6.133840 1.560000 0.000000 3.749973 5.740923 5.137340 2.484474 1.562370 0.000000 2.450645 3.755228 4.211866 1.515928 2.406751 2.412797 0.000000 3.572236 4.227898 3.756474 2.407603 2.411605 1.524634 1.407915 0.000000 3.035899 2.498814 3.702667 2.628237 3.777363 3.754377 1.409576 2.456047 0.000000 4.789504 3.707646 2.494205 3.742885 3.790745 2.651712 2.444417 1.411528 2.851103 0.000000 4.389256 1.406104 2.397951 3.880044 4.773065 4.335779 2.430630 2.826347 1.410852 2.470333 0.000000 5.117400 2.396851 1.402926 4.315650 4.778800 3.903454 2.812385 2.438753 2.464844 1.414647 1.435667 0.000000 5.369999 1.471701 4.099492 5.416719 6.658482 6.586628 4.315985 5.150962 2.909119 4.932726 2.466207 3.750243 0.000000 5.536644 2.508033 4.950012 5.520637 6.918551 6.935595 4.628865 5.597840 3.301154 5.549969 3.197235 4.495623 1.524068 0.000000 7.444383 4.091119 1.462288 6.540113 6.647156 5.404570 5.108189 4.283691 4.906908 2.873114 3.734864 2.443503 5.559627 6.380876 0.000000 5.446511 3.764541 6.258944 5.710699 7.223751 7.525415 5.158511 6.336412 3.950166 6.548138 4.262076 5.644918 2.549074 1.416275 7.695286 0.000000 6.327877 2.925511 4.844535 6.012990 7.331373 7.132885 5.051298 5.809397 3.869904 5.607599 3.548269 4.563300 2.554270 1.416902 6.156553 2.444443 0.000000 6.173798 4.927598 7.264037 6.364455 7.903309 8.246765 5.994025 7.170644 4.940459 7.457040 5.335246 6.642066 3.851437 2.456939 8.651822 1.413761 2.826339 0.000000 6.955997 4.316273 6.082474 6.628199 7.992842 7.881131 5.893437 6.700854 4.868820 6.638536 4.777683 5.744337 3.852062 2.453584 7.311672 2.821369 1.412254 2.445388 0.000000 6.893176 5.152545 7.191690 6.797125 8.267615 8.413603 6.326615 7.337114 5.338054 7.499674 5.552798 6.687619 4.363483 2.840237 8.486562 2.449284 2.451953 1.413838 1.415024 0.000000 2.118232 5.503586 6.192777 1.114354 2.212887 3.009329 2.171756 3.020930 3.080906 4.291964 4.331060 4.819551 5.719190 5.523903 7.028528 5.612515 5.850332 6.027161 6.239799 6.329976 0.000000 2.567998 6.369262 6.403459 2.158982 1.105996 2.195935 2.874036 2.897478 4.112655 4.155966 5.070161 5.090449 6.858872 7.305110 6.905975 7.580618 7.879100 8.385979 8.648379 8.890324 3.052963 0.000000 3.102742 7.111374 7.113429 2.239368 1.104998 2.238081 3.357504 3.360138 4.710705 4.722372 5.761230 5.765707 7.588403 7.705920 7.567174 7.906622 8.056916 8.444023 8.575671 8.766442 2.455179 1.794299 0.000000 4.498569 6.327664 5.393008 3.414922 2.232173 1.105561 3.281966 2.207429 4.545298 2.958818 4.953195 4.306768 7.270241 7.779114 5.424545 8.430122 8.004966 9.232094 8.836834 9.422833 4.054056 2.426761 2.801387 0.000000 4.425105 6.243080 5.517590 3.017375 2.213707 1.109069 3.039039 2.180672 4.322936 3.100993 4.857808 4.359517 7.117278 7.282789 5.680539 7.883044 7.286858 8.451064 7.888331 8.455382 3.157399 3.080809 2.451203 1.779940 0.000000 2.850133 2.795802 4.585203 2.889452 4.283385 4.578413 2.167852 3.437983 1.092518 3.943359 2.188764 3.465754 2.614471 2.774341 5.881087 3.089963 3.619494 4.102011 4.507224 4.716324 3.195218 4.571525 5.119196 5.420174 5.128249 0.000000 5.699852 4.579583 2.773625 4.585094 4.322542 2.933903 3.436573 2.178454 3.945480 1.094391 3.465938 2.183857 5.896558 6.541637 2.555027 7.595472 6.490636 8.481248 7.500204 8.441349 5.112634 4.655965 5.158454 2.909788 3.228643 5.037685 0.000000 0.990730 6.329707 7.420710 2.026253 2.852056 4.261136 3.300322 4.345471 3.945310 5.640362 5.326639 6.046888 6.205518 6.228444 8.361394 5.970497 6.996906 6.537927 7.479179 7.275073 2.310653 2.895354 3.060649 5.003181 4.814531 3.668080 6.505609 0.000000 4.699643 2.130262 4.607544 5.006544 6.256040 6.394445 4.073056 5.052567 2.739100 5.050325 2.695766 4.042369 1.108806 2.183317 6.039687 2.685200 3.446199 4.087688 4.620256 4.880485 5.431201 6.318094 7.193005 7.048516 7.048181 2.242230 6.062218 5.524088 0.000000 6.388790 2.023702 4.435581 6.484194 7.680145 7.547411 5.342210 6.077452 3.950289 5.696014 3.301972 4.402177 1.104814 2.172474 5.846221 3.109458 3.024190 4.355202 4.294273 4.836629 6.819827 7.822122 8.638773 8.161764 8.098114 3.696769 6.577620 7.229089 1.792466 0.000000 8.399129 4.483692 2.045369 7.553847 7.726319 6.503111 6.089200 5.351544 5.730883 3.946906 4.443094 3.321927 5.904335 6.754118 1.099989 8.124872 6.459144 9.079267 7.620680 8.860649 8.025761 7.964813 8.656875 6.512533 6.765058 6.630553 3.648317 9.334328 6.484793 5.998332 0.000000 7.370191 4.608897 2.133211 6.516183 6.421944 5.172218 5.159068 4.204960 5.135448 2.859337 4.100522 2.767487 6.045262 7.004963 1.108052 8.252419 6.952444 9.291147 8.152808 9.250011 7.139819 6.534170 7.358542 4.985756 5.575816 6.145980 2.351033 8.284486 6.350428 6.355050 1.805264 0.000000 7.581761 4.635190 2.133557 6.506474 6.530304 5.166695 5.160694 4.206980 5.137970 2.856147 4.108227 2.768391 6.093664 6.699791 1.108249 7.994476 6.300624 8.816883 7.309785 8.516872 6.863819 6.934072 7.344660 5.223523 5.230293 6.148136 2.345682 8.439208 6.619295 6.490764 1.805555 1.809040 0.000000 5.156128 4.093246 6.658208 5.692718 7.197794 7.661077 5.261253 6.521370 4.088040 6.831319 4.542945 5.975543 2.752526 2.180805 8.109522 1.097750 3.440329 2.177675 3.919074 3.441861 5.726809 7.409901 7.897941 8.516166 8.141832 3.101827 7.905710 5.651332 2.454399 3.256631 8.569318 8.546239 8.501671 0.000000 6.701142 2.586563 4.039632 6.212797 7.379989 6.953036 5.062629 5.571254 3.937048 5.122069 3.261051 3.997555 2.746153 2.171070 5.270083 3.432815 1.095575 3.921837 2.185134 3.448596 6.128763 7.934191 8.156031 7.743523 7.079358 3.980645 5.892610 7.447936 3.770076 3.096927 5.491044 6.145891 5.399396 4.339400 0.000000 6.449198 5.886131 8.269592 6.813346 8.369841 8.880940 6.648569 7.905811 5.684649 8.319626 6.235164 7.576352 4.725386 3.447487 9.666282 2.177883 3.922280 1.095955 3.440355 2.180279 6.432598 8.816115 8.831067 9.881396 9.096719 4.746014 9.366091 6.674958 4.779689 5.201545 10.123357 10.261439 9.835935 2.503706 5.017752 0.000000 7.738179 4.961802 6.354394 7.248616 8.521772 8.271912 6.488890 7.137863 5.575777 6.981249 5.373677 6.136829 4.727856 3.444299 7.445536 3.917338 2.175303 3.439376 1.095986 2.180064 6.785226 9.258036 9.055785 9.218896 8.150962 5.361576 7.738645 8.248591 5.577487 5.112025 7.694753 8.368607 7.319005 5.015026 2.515610 4.347582 0.000000 7.637613 6.219042 8.156531 7.521731 8.975799 9.156785 7.177124 8.174344 6.292439 8.388541 6.564745 7.647867 5.459293 3.936129 9.402415 3.443136 3.445122 2.180941 2.182598 1.095892 6.932792 9.656676 9.375329 10.198204 9.105883 5.671725 9.302822 7.917794 5.956930 5.908693 9.772773 10.195472 9.354590 4.347315 4.355815 2.513735 2.513828 0.000000 C17H18O3 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 0 252.18009999999987 AuxInfo=1/0/N:15,20,18,19,16,17,6,5,10,9,13,14,8,7,4,12,11,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38OOOCCCC3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s7;s8;s2s9;s3s10s11;s2;s13;s3;s14;s14;s16;s17;s18s19;s4;s5;s5;s6;s6;s9;s10;s1;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4191143 0.2331229 0.1698066 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= 12246 NPrTT= 62602 LenC2= 10840 LenP2D= 34557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.801659087819 -882.876812062992 -0.075152975173 -883.053562847283 -0.176750784291 -883.059663424541 -0.006100577259 -883.094133988337 -0.034470563796 -883.096623806272 -0.002489817935 -883.096715647576 -0.000091841304 -883.096736839238 -0.000021191662 -883.096731769737 0.000005069501 -883.096731850370 -0.000000080632 -883.096732137447 -0.000000287078 -883.096732266605 -0.000000129157 -883.096732283849 -0.000000017244 -883.096732284630 -0.000000000781 -883.096732284731 -0.000000000101 -883.096732284770 -0.000000000040 -883.096732285 16 8.787196798119e+02 -5.028515361754e+03 1.782210327593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.12D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D+02 1.64D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.13D-01 7.85D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.02D-04 1.00D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.56D-08 1.61D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.60D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.39D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.295 14.309 217.185 6.147 5.243 146.063 336.670 32.474 411.991 20.255 14.973 280.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4139.399S 2018-02-13T14:59:52.000+01:00 -18.78304 -18.77998 -18.75336 -9.95514 -9.95243 -9.95157 -9.94811 -9.94407 -9.91401 -9.90602 -9.90553 -9.90459 -9.90420 -9.90012 -9.89839 -9.89808 -9.89690 -9.89310 -9.89221 -9.89220 -0.96682 -0.94957 -0.91923 -0.78261 -0.77533 -0.72951 -0.69740 -0.67706 -0.67198 -0.66076 -0.63146 -0.60934 -0.60653 -0.54964 -0.54333 -0.52618 -0.52238 -0.50002 -0.47082 -0.45971 -0.45677 -0.44516 -0.43732 -0.41268 -0.40814 -0.40542 -0.39892 -0.38984 -0.38325 -0.37803 -0.37594 -0.36959 -0.35890 -0.34814 -0.33966 -0.33166 -0.31864 -0.31588 -0.31097 -0.30593 -0.30076 -0.29893 -0.27735 -0.26943 -0.26796 -0.26037 -0.25337 -0.22419 -0.21857 -0.21377 -0.19957 -0.16627 -0.03885 -0.03698 -0.02322 -0.01253 0.03976 0.04657 0.07297 0.08545 0.09502 0.09771 0.10034 0.10574 0.11099 0.11343 0.12586 0.13029 0.13306 0.13935 0.14367 0.14506 0.15667 0.16210 0.16602 0.17020 0.17386 0.17926 0.18383 0.18682 0.19297 0.20402 0.20796 0.21477 0.22718 0.22810 0.23689 0.24108 0.24301 0.25039 0.25579 0.26570 0.27114 0.27805 0.28886 0.29151 0.29897 0.30342 0.30977 0.31269 0.31546 0.31904 0.33079 0.34418 0.34488 0.35230 0.36034 0.36270 0.36485 0.36786 0.37270 0.37939 0.38519 0.39792 0.40282 0.40556 0.41280 0.41763 0.42470 0.42712 0.43713 0.43833 0.44605 0.44950 0.45149 0.46104 0.46367 0.47966 0.48880 0.49828 0.50464 0.52888 0.54625 0.55030 0.56371 0.57722 0.59038 0.60229 0.61320 0.62190 0.62971 0.63799 0.65573 0.66024 0.66761 0.69700 0.70928 0.71505 0.72305 0.74052 0.77412 0.78932 0.80249 0.84445 0.85323 0.87988 0.88202 0.89014 0.89886 0.91424 0.91557 0.93745 0.95215 0.95909 0.97926 0.99101 1.00571 1.01829 1.03504 1.04447 1.05310 1.05892 1.06486 1.08230 1.08708 1.09187 1.13050 1.14545 1.14777 1.15229 1.17105 1.18501 1.20888 1.21963 1.26383 1.29308 1.31923 1.32449 1.35977 1.40908 1.43029 1.49758 1.50600 1.70853 1.79313 1.85813 22.29250 22.31964 22.52020 22.52915 22.54102 22.55682 22.57595 22.59677 22.62459 22.64701 22.65922 22.67857 22.68205 22.72283 22.75726 22.77857 22.83857 41.51162 41.56587 41.59419 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 O O O 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 -0.453195 -0.252592 -0.237258 -0.241404 -0.463605 -0.558484 0.342624 0.304868 -0.536275 -0.575527 0.273939 0.150149 -0.470993 0.412878 -0.537828 -0.419725 -0.339974 -0.217907 -0.228086 -0.241353 0.208386 0.236837 0.205599 0.224080 0.223246 0.282630 0.254165 0.336868 0.216186 0.247369 0.244690 0.218710 0.217169 0.231777 0.263566 0.225304 0.226091 0.227075 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 O O O C C C C C C C C C C C C C C C C C -0.116327 -0.252592 -0.237258 -0.033018 -0.021169 -0.111158 0.342624 0.304868 -0.253644 -0.321363 0.273939 0.150149 -0.007438 0.412878 0.142741 -0.187948 -0.076409 0.007397 -0.001994 -0.014278 0.00000 5.13487553e-01 -5.35654738e-01 7.50277064e-01 2.09294860e+02 1.43088635e+01 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