Gaussian 09 GINC-KIMIK2027 CBGUSER 000107573 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10737.inp" -scrdir="/scratch/" chk=000107573.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107573 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 10 15 12 13 10 11 12 8 12 25 11 32 33 9 10 22 11 23 24 14 26 27 16 17 18 28 29 19 30 20 31 34 35 36 21 37 21 38 39 1.3663 1.4311 1.3665 1.4321 1.2244 1.2273 1.2267 1.441 1.381 1.0159 1.3789 1.0151 1.0146 1.5256 1.5154 1.0971 1.5184 1.098 1.0974 1.5004 1.0971 1.0971 1.395 1.3949 1.5138 1.0957 1.0957 1.3948 1.0868 1.395 1.0868 1.0936 1.0949 1.095 1.3947 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 8 8 12 11 11 32 6 6 6 9 9 10 8 8 8 11 11 23 1 1 3 4 4 7 2 2 5 2 2 2 14 14 26 13 13 16 1 1 1 18 18 28 14 14 19 14 14 20 15 15 15 34 34 35 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 15 13 12 25 25 32 33 33 9 10 22 10 22 22 11 23 24 23 24 24 3 8 8 7 9 9 5 6 6 14 26 27 26 27 27 16 17 17 18 28 29 28 29 29 19 30 30 20 31 31 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 115.5257 115.8465 123.8476 118.5703 117.5043 122.3394 120.9365 116.724 111.9114 107.2035 107.6412 110.4278 111.3069 108.1705 113.164 109.8657 110.9192 106.8223 108.7227 107.0897 125.7699 109.3115 124.8778 123.6566 124.0786 112.2646 124.5872 109.8076 125.6052 109.0475 109.7204 109.7123 110.1795 110.1735 107.9953 120.0031 120.0059 119.991 109.0114 109.4673 109.4506 109.752 109.746 109.3992 120.0098 120.6749 119.3153 119.996 120.6842 119.3197 110.9598 110.5988 110.6019 108.845 108.8493 106.8721 120.0043 120.0071 119.9886 120.0012 120.0033 119.9955 119.9978 120.004 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 13 13 12 12 12 12 12 12 25 25 25 8 8 25 25 32 32 33 33 6 6 6 10 10 10 22 22 22 6 6 9 9 22 22 8 8 23 23 24 24 2 2 26 26 27 27 13 13 17 17 13 13 16 16 1 1 1 28 28 28 29 29 29 14 14 30 30 14 14 31 31 16 16 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 10 10 15 15 15 12 12 13 13 13 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 8 18 28 29 5 6 14 26 27 9 10 22 9 10 22 2 5 2 5 4 9 4 9 11 23 24 11 23 24 11 23 24 1 3 1 3 1 3 4 7 4 7 4 7 16 17 16 17 16 17 19 30 19 30 20 31 20 31 34 35 36 34 35 36 34 35 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -0.0049 -177.7694 -179.9966 -59.9364 59.9605 0.0055 179.9982 179.9955 -59.2448 59.248 152.6066 -86.1711 29.9981 -30.6867 90.5356 -153.2952 179.9991 -0.0083 3.2599 -176.7475 -179.9735 0.1912 -0.0892 -179.9244 -79.105 161.601 43.3962 161.5545 42.2605 -75.9443 41.3922 -77.9018 163.8934 142.1485 -35.6406 -95.6984 86.5125 26.3301 -151.459 -2.9782 176.8563 118.0526 -62.113 -126.6936 53.1409 -89.9777 90.0065 149.5442 -30.4717 30.4869 -149.529 179.9895 0.1248 0.0054 -179.8593 -179.9864 -0.1177 -0.0022 179.8665 -179.9982 59.1049 -59.0938 60.1174 -60.7795 -178.9782 -60.1378 178.9653 60.7666 -0.0047 -179.9627 179.8618 -0.0962 -0.0016 179.9618 -179.872 0.0913 0.0009 -179.9827 179.9589 -0.0247 0.0022 179.9858 -179.9611 0.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10689 LenP2D= 33002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.01D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00137 0.00390 0.00444 0.00583 0.00815 0.01176 0.01258 0.01495 0.01589 0.01869 0.01932 0.01961 0.02098 0.02138 0.02155 0.02155 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.03755 0.04189 0.04323 0.04698 0.05122 0.05476 0.05493 0.05578 0.05699 0.05820 0.06363 0.06589 0.06817 0.06896 0.08991 0.10712 0.11403 0.12726 0.13567 0.13808 0.15135 0.15660 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16043 0.16174 0.17570 0.18420 0.21066 0.21818 0.21973 0.22000 0.22004 0.22026 0.22975 0.23554 0.24330 0.24680 0.24979 0.25015 0.25079 0.25170 0.25418 0.25999 0.29144 0.30360 0.30691 0.31084 0.31792 0.33852 0.33963 0.33999 0.34000 0.34076 0.34149 0.34163 0.34246 0.34265 0.34425 0.34763 0.35191 0.35222 0.35270 0.35283 0.35607 0.40018 0.40967 0.42199 0.42456 0.45031 0.45160 0.45225 0.46438 0.46457 0.46489 0.47877 0.48222 0.49335 0.50933 0.52337 0.88092 0.92706 0.95287 RFO step: Lambda=-5.87858871D-08. 1 2 3 0.00189445 0.00000238 0.00000000 0.00000170 0.00000012 0.00000012 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 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 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 2.63022 2.83253 2.66070 2.83411 2.36231 2.38746 2.37364 2.75318 2.61243 1.92931 2.61720 1.92400 1.92791 2.92730 2.91685 2.08998 2.90583 2.08899 2.09267 2.85167 2.08630 2.08824 2.67990 2.67803 2.88089 2.08851 2.08744 2.66873 2.07238 2.67054 2.07252 2.08872 2.08530 2.08448 2.67394 2.07064 2.67234 2.07059 2.07100 2.02996 1.99469 2.11399 2.09347 2.04490 2.13727 2.06587 2.07979 1.94693 1.93963 1.87806 1.92704 1.88153 1.88806 1.93321 1.88675 1.93145 1.87930 1.95174 1.87862 2.16285 1.92006 2.20027 2.13418 2.13265 2.01586 2.17801 1.90025 2.20483 1.87506 1.88878 1.88034 1.96232 1.96269 1.89159 2.10361 2.10270 2.07687 1.86348 1.88858 1.88404 1.96841 1.96687 1.88919 2.10448 2.08422 2.09448 2.10501 2.08459 2.09359 1.91505 1.93924 1.93457 1.89050 1.89129 1.89195 2.09497 2.09357 2.09464 2.09442 2.09359 2.09518 2.09061 2.09620 2.09636 0.03516 -3.11011 3.09877 -1.06108 0.97978 0.02824 -3.12657 -3.06793 -0.94507 1.09674 2.51458 -1.60986 0.45425 -0.89869 1.26006 -2.95902 3.07233 -0.08274 0.19515 -2.95991 3.11090 -0.06380 -0.00620 3.10230 -1.22870 2.99938 0.94612 2.88862 0.83352 -1.21974 0.82954 -1.22556 3.00436 2.98286 -0.16250 -1.13027 2.00755 0.92480 -2.22057 -0.71497 2.45969 1.34467 -1.76385 -2.87822 0.29644 -1.44064 1.70069 2.76633 -0.37553 0.62542 -2.51644 3.13705 -0.00045 -0.00428 3.14141 -3.13955 0.00015 0.00178 3.14148 -3.13278 1.06027 -1.04460 1.07837 -1.01177 -3.11663 -1.06720 3.12585 1.02098 0.00412 3.14111 3.14159 -0.00460 0.00089 -3.13847 -3.13881 0.00502 -0.00140 3.13656 -3.13839 -0.00044 -0.00109 -3.13904 3.13827 0.00032 -0.00006 -0.00003 -0.00003 -0.00001 0.00008 0.00000 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 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 0.00001 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 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00002 -0.00004 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00052 -0.00092 0.00180 0.00181 0.00187 0.00066 0.00053 0.00086 0.00085 0.00088 -0.00260 -0.00301 -0.00292 -0.00359 -0.00400 -0.00391 0.00017 0.00004 0.00115 0.00102 -0.00086 -0.00105 0.00056 0.00038 0.00021 0.00036 0.00022 0.00051 0.00067 0.00052 0.00043 0.00059 0.00044 -0.00261 -0.00302 -0.00279 -0.00320 -0.00266 -0.00307 -0.00163 -0.00145 -0.00161 -0.00143 -0.00162 -0.00144 0.00116 0.00118 0.00123 0.00125 0.00099 0.00101 0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00006 -0.00001 -0.00004 -0.00011 -0.00014 -0.00007 -0.00012 -0.00015 -0.00008 -0.00019 -0.00022 -0.00015 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00003 2.62996 2.83263 2.66063 2.83441 2.36239 2.38729 2.37360 2.75323 2.61257 1.92933 2.61723 1.92400 1.92791 2.92730 2.91691 2.08993 2.90603 2.08900 2.09265 2.85164 2.08626 2.08823 2.67989 2.67802 2.88089 2.08849 2.08743 2.66873 2.07237 2.67055 2.07252 2.08872 2.08531 2.08447 2.67395 2.07064 2.67233 2.07059 2.07100 2.03006 1.99462 2.11411 2.09325 2.04477 2.13714 2.06610 2.07966 1.94702 1.93952 1.87810 1.92674 1.88173 1.88817 1.93317 1.88688 1.93144 1.87913 1.95177 1.87867 2.16298 1.92015 2.20005 2.13433 2.13259 2.01576 2.17802 1.90023 2.20484 1.87503 1.88872 1.88020 1.96237 1.96276 1.89171 2.10365 2.10266 2.07687 1.86347 1.88859 1.88400 1.96843 1.96683 1.88925 2.10448 2.08425 2.09446 2.10501 2.08461 2.09356 1.91507 1.93920 1.93456 1.89053 1.89132 1.89191 2.09498 2.09356 2.09464 2.09441 2.09358 2.09519 2.09061 2.09620 2.09637 0.03464 -3.11103 3.10057 -1.05926 0.98165 0.02891 -3.12604 -3.06707 -0.94422 1.09762 2.51198 -1.61287 0.45133 -0.90228 1.25605 -2.96293 3.07250 -0.08270 0.19631 -2.95889 3.11003 -0.06485 -0.00563 3.10267 -1.22849 2.99975 0.94634 2.88914 0.83419 -1.21922 0.82997 -1.22497 3.00481 2.98025 -0.16553 -1.13306 2.00435 0.92214 -2.22363 -0.71661 2.45824 1.34306 -1.76528 -2.87985 0.29500 -1.43948 1.70186 2.76757 -0.37428 0.62641 -2.51543 3.13706 -0.00040 -0.00429 3.14144 -3.13959 0.00009 0.00176 3.14144 -3.13289 1.06013 -1.04467 1.07825 -1.01192 -3.11671 -1.06738 3.12564 1.02084 0.00415 3.14113 3.14158 -0.00462 0.00090 -3.13849 -3.13877 0.00503 -0.00142 3.13654 -3.13841 -0.00044 -0.00108 -3.13905 3.13831 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.009233 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.698764e-07 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 10 15 12 13 10 11 12 8 12 25 11 32 33 9 10 22 11 23 24 14 26 27 16 17 18 28 29 19 30 20 31 34 35 36 21 37 21 38 39 1.3919 1.4989 1.408 1.4997 1.2501 1.2634 1.2561 1.4569 1.3824 1.0209 1.385 1.0181 1.0202 1.5491 1.5435 1.106 1.5377 1.1054 1.1074 1.509 1.104 1.105 1.4181 1.4172 1.5245 1.1052 1.1046 1.4122 1.0967 1.4132 1.0967 1.1053 1.1035 1.1031 1.415 1.0957 1.4141 1.0957 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 8 8 12 11 11 32 6 6 6 9 9 10 8 8 8 11 11 23 1 1 3 4 4 7 2 2 5 2 2 2 14 14 26 13 13 16 1 1 1 18 18 28 14 14 19 14 14 20 15 15 15 34 34 35 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 15 13 12 25 25 32 33 33 9 10 22 10 22 22 11 23 24 23 24 24 3 8 8 7 9 9 5 6 6 14 26 27 26 27 27 16 17 17 18 28 29 28 29 29 19 30 30 20 31 31 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 116.3082 114.2871 121.1228 119.9467 117.1642 122.4564 118.3656 119.1635 111.5509 111.1327 107.6051 110.4114 107.8035 108.178 110.7649 108.1029 110.6638 107.676 111.8262 107.6367 123.9224 110.0111 126.0661 122.2795 122.1919 115.5004 124.791 108.8766 126.3276 107.4332 108.219 107.7358 112.4329 112.4539 108.38 120.528 120.4758 118.9962 106.7694 108.2079 107.9474 112.7814 112.6934 108.2425 120.5779 119.4169 120.0048 120.6081 119.4379 119.9539 109.7242 111.11 110.8429 108.3175 108.3632 108.4005 120.0327 119.9525 120.0142 120.0014 119.9538 120.0447 119.7833 120.1037 120.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 13 13 12 12 12 12 12 12 25 25 25 8 8 25 25 32 32 33 33 6 6 6 10 10 10 22 22 22 6 6 9 9 22 22 8 8 23 23 24 24 2 2 26 26 27 27 13 13 17 17 13 13 16 16 1 1 1 28 28 28 29 29 29 14 14 30 30 14 14 31 31 16 16 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 10 10 15 15 15 12 12 13 13 13 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 8 18 28 29 5 6 14 26 27 9 10 22 9 10 22 2 5 2 5 4 9 4 9 11 23 24 11 23 24 11 23 24 1 3 1 3 1 3 4 7 4 7 4 7 16 17 16 17 16 17 19 30 19 30 20 31 20 31 34 35 36 34 35 36 34 35 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 2.0145 -178.196 177.5464 -60.7953 56.137 1.6182 -179.1391 -175.7795 -54.1487 62.8388 144.0746 -92.2381 26.0268 -51.4914 72.1959 -169.5392 176.0315 -4.7405 11.1815 -169.5905 178.2412 -3.6553 -0.3551 177.7485 -70.3995 171.8521 54.2086 165.5059 47.7574 -69.886 47.5291 -70.2193 172.1372 170.9053 -9.3107 -64.7598 115.0242 52.9869 -127.2292 -40.9649 140.9297 77.0441 -101.0613 -164.9099 16.9847 -82.5426 97.4421 158.4992 -21.5161 35.8338 -144.1815 179.7396 -0.0255 -0.2453 179.9895 -179.8832 0.0088 0.1018 179.9937 -179.4952 60.7489 -59.8512 61.786 -57.9699 -178.57 -61.1459 179.0983 58.4981 0.236 179.9726 179.9998 -0.2636 0.051 -179.8212 -179.8404 0.2874 -0.0801 179.7115 -179.8165 -0.0249 -0.0624 -179.854 179.8096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1601999999998 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313580 0.000000 2.306872 4.347459 0.000000 4.694761 4.771162 5.221767 0.000000 3.923628 2.296780 3.983758 4.259541 0.000000 3.476963 2.248041 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4.692213 3.510091 2.455742 4.243198 2.486004 2.473126 1.549059 0.000000 1.391855 4.418261 1.250078 4.322714 3.623039 2.475204 4.970817 1.543532 2.539656 0.000000 4.238511 4.915216 4.885658 1.263391 4.454185 3.083840 1.384962 2.540296 1.537701 3.888170 0.000000 4.465634 1.407980 3.532568 4.016184 1.256077 1.382437 4.952221 2.473019 3.707839 3.323882 4.019129 0.000000 6.784194 1.499747 5.459785 6.040203 2.762192 3.642395 6.844021 4.906117 6.050370 5.592175 6.149564 2.443093 0.000000 8.036200 2.425390 6.492288 7.130184 4.239856 4.688672 7.588599 6.078111 7.067175 6.759961 7.117847 3.716313 1.509040 0.000000 1.498908 6.751054 2.771101 6.032989 5.601146 4.921986 6.779583 3.805715 4.354602 2.456267 5.701324 5.617950 7.770423 8.995237 0.000000 8.484874 3.203336 6.643537 8.174106 5.127826 5.335263 8.460784 6.726592 7.748189 7.154404 8.015584 4.513783 2.542129 1.418140 9.272490 0.000000 9.002843 3.340458 7.623615 7.398836 5.071093 5.477585 7.747596 6.863335 7.665726 7.755832 7.451030 4.573463 2.540619 1.417151 10.080678 2.442921 0.000000 2.426814 8.012306 4.257532 6.487450 6.601130 6.098214 7.371144 4.812321 5.120856 3.722594 6.290241 6.775955 8.995114 10.292609 1.524504 10.664033 11.322865 0.000000 9.771170 4.450675 7.861656 9.293962 6.491015 6.538522 9.367321 7.963609 8.867203 8.414598 9.076740 5.818808 3.841437 2.458281 10.550401 1.412231 2.823624 11.968888 0.000000 10.226960 4.552402 8.709068 8.620933 6.447506 6.657583 8.730052 8.081815 8.797592 8.934506 8.583844 5.867073 3.841399 2.458622 11.270414 2.824243 1.413189 12.562340 2.447421 0.000000 10.575910 5.007263 8.816128 9.496554 7.058137 7.122415 9.492683 8.573874 9.347115 9.229881 9.335848 6.397281 4.350892 2.841854 11.485466 2.448850 2.448557 12.860529 1.414990 1.414142 0.000000 2.598559 3.919119 3.209052 2.524818 2.489539 2.078579 3.992902 1.105971 2.161110 2.161201 2.654812 2.559227 4.940675 6.258123 4.024211 7.055566 6.986176 4.803350 8.349971 8.293231 8.903925 0.000000 2.524763 5.664966 3.747692 2.869117 4.918473 3.413636 3.045668 2.164663 1.105445 2.657469 2.149138 4.568418 6.979270 8.070583 3.830549 8.728255 8.714174 4.338212 9.882250 9.872221 10.409899 2.537718 0.000000 3.485140 4.809302 3.534714 3.346619 4.858816 2.719043 2.577176 2.199223 1.107392 2.876918 2.203870 4.080589 6.267703 7.104634 4.696887 7.644027 7.705903 5.596127 8.660623 8.718066 9.156979 3.087607 1.786090 0.000000 4.197946 2.352524 2.970026 4.086939 3.221652 1.020946 4.024049 2.156384 2.774963 2.905576 3.449443 2.059656 3.844575 4.605200 5.328497 5.077162 5.381072 6.594881 6.157501 6.413313 6.755386 3.003822 3.761724 2.583794 0.000000 6.998356 2.122133 6.006863 5.699530 2.624681 3.935485 6.747792 5.060465 6.152132 5.928858 6.019844 2.654474 1.104021 2.183476 8.083305 3.446652 2.689179 9.184020 4.622773 4.088971 4.880232 4.877986 7.054230 6.521041 4.326979 0.000000 6.633567 2.116623 5.228776 6.553356 2.757198 3.958463 7.517547 5.075658 6.395794 5.489706 6.685084 2.712231 1.105049 2.184526 7.454937 2.746384 3.402834 8.690324 4.127165 4.591531 4.882008 5.068661 7.227174 6.655005 4.240350 1.791471 0.000000 2.122128 6.988576 2.734402 6.514271 6.184471 5.146790 6.899343 4.147765 4.514202 2.727220 5.979393 5.994002 8.105902 9.210420 1.105193 9.366684 10.312872 2.202358 10.570625 11.420961 11.540060 4.618032 4.025980 4.595475 5.347237 8.532970 7.825428 0.000000 2.118331 6.557063 2.692472 6.516331 5.345735 5.016413 7.435773 4.104273 4.973021 2.689351 6.287040 5.475245 7.418323 8.656731 1.104624 8.861582 9.824617 2.200837 10.162775 11.015704 11.170166 4.242559 4.622795 5.337635 5.463593 7.768809 6.960143 1.790523 0.000000 7.975842 3.238699 6.009013 8.256997 4.964796 5.156760 8.606022 6.460315 7.587528 6.659327 8.053794 4.382510 2.745021 2.177496 8.620958 1.096655 3.436044 10.043708 2.178532 3.920897 3.442670 6.832620 8.496813 7.475752 4.909411 3.780409 2.565034 8.685198 8.135272 0.000000 8.928626 3.476780 7.807906 6.836060 4.860951 5.415963 7.316233 6.711590 7.437660 7.764669 7.025238 4.491802 2.743353 2.176897 10.105741 3.436418 1.096729 11.253005 3.920352 2.178908 3.442066 6.705372 8.471573 7.588160 5.454790 2.457180 3.709175 10.417838 9.908173 4.341094 0.000000 5.539177 5.809551 5.794767 3.241139 6.085971 4.178399 1.018137 3.976505 2.647638 5.066261 2.113808 5.312881 7.174365 7.805828 6.838352 8.542266 8.006257 7.504335 9.376479 8.892895 9.540680 4.505941 3.204666 2.315935 4.003907 7.219664 7.841015 6.793455 7.538452 8.652942 7.688642 0.000000 6.256634 6.071903 6.773947 2.550080 6.058309 4.703594 1.020207 4.525993 3.410491 5.880700 2.074009 5.521097 7.226352 7.915409 7.682804 8.887178 7.903425 8.198890 9.739278 8.851734 9.725518 4.661009 3.927162 3.593851 4.806931 7.005750 7.979607 7.860468 8.325216 9.137896 7.358932 1.757772 0.000000 3.399630 8.854469 4.904297 7.590239 7.482273 7.023406 8.421852 5.804716 6.150422 4.585702 7.368876 7.665778 9.796033 11.072598 2.164068 11.348735 12.165670 1.105305 12.642582 13.383826 13.605190 5.836583 5.377898 6.542209 7.469495 10.039119 9.408564 2.554660 2.548982 10.654784 12.152117 8.502796 9.267668 0.000000 2.686786 8.365442 4.692965 6.275425 7.049842 6.290307 6.949996 4.919902 4.884782 4.017567 5.991446 7.126340 9.456322 10.722896 2.180274 11.145862 11.674402 1.103495 12.419822 12.899133 13.244841 4.969403 3.949816 5.316488 6.731823 9.617233 9.266262 2.550951 3.116066 10.589292 11.557635 7.038389 7.758816 1.790548 0.000000 2.675100 7.998948 4.661761 6.266661 6.317380 6.174091 7.472378 4.873021 5.301472 3.983290 6.287793 6.686125 8.864879 10.242127 2.176581 10.716521 11.235753 1.103057 12.066213 12.532140 12.914813 4.611879 4.546886 5.960170 6.815006 8.936695 8.539802 3.114468 2.548273 10.135463 11.090375 7.749936 8.218770 1.790709 1.789661 0.000000 10.263595 5.239288 8.216386 10.145997 7.264682 7.209965 10.139380 8.604042 9.519642 8.900149 9.854271 6.569641 4.717917 3.449146 10.923956 2.177209 3.919353 12.383428 1.095734 3.441021 2.180355 9.061636 10.505835 9.239247 6.758795 5.579941 4.839752 10.867047 10.495751 2.507722 5.016081 10.073146 10.570179 12.987563 12.864019 12.544103 0.000000 11.023650 5.391812 9.614847 9.028307 7.194861 7.400452 9.072491 8.797087 9.403661 9.758361 9.035064 6.644871 4.717321 3.449208 12.133821 3.919944 2.178064 13.386376 3.441340 1.095709 2.179898 8.967951 10.488506 9.334254 7.168512 4.782093 5.532609 12.300427 11.926314 5.016597 2.507883 9.260965 9.077838 14.245398 13.675712 13.330318 4.347890 0.000000 11.593718 6.066022 9.786498 10.473567 8.149591 8.133022 10.344222 9.588949 10.302593 10.234992 10.274959 7.463646 5.446818 3.937779 12.486756 3.442220 3.442245 13.880126 2.181477 2.180809 1.095928 9.953943 11.374649 10.053233 7.706531 5.956218 5.957914 12.496174 12.178653 4.348402 4.348075 10.343264 10.547499 14.612977 14.250542 13.963959 2.512773 2.512565 0.000000 0.4793195 0.1188582 0.1032444 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10594 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.13D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.16515777036 -1027.99551433405 0.169643436310 -1028.49894773631 -0.503433402262 -1028.53668431639 -0.037736580077 -1028.63656647148 -0.099882155091 -1028.65460716560 -0.018040694116 -1028.65620465534 -0.001597489746 -1028.65634602919 -0.000141373847 -1028.65636650179 -0.000020472602 -1028.65639778250 -0.000031280713 -1028.65639648945 0.000001293054 -1028.65639820429 -0.000001714835 -1028.65639819135 0.000000012933 -1028.65639821858 -0.000000027229 -1028.65639822088 -0.000000002304 -1028.65639822098 -0.000000000098 -1028.65639822103 -0.000000000049 -1028.65639822 17 1.025195302566e+03 -5.639230981754e+03 1.968882260665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04162542e+00 -7.74944842e-01 -1.59812704e+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 8 8 8 8 8 7 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 0.003517719 -0.014308892 0.012112981 -0.004969966 -0.014669469 -0.027901528 -0.008714372 0.021740922 -0.031706669 -0.018365187 -0.005692672 0.044080760 0.013691525 0.021115350 0.040288838 -0.017207691 -0.012050157 -0.004606531 0.004606075 -0.009924607 -0.006223380 -0.005862963 0.003024609 0.006630864 0.004078334 0.003199655 -0.000613817 0.003303735 -0.019781133 0.021418805 0.011161063 0.000665419 -0.031785091 0.018136340 -0.017057665 -0.026604796 -0.019436245 0.010075545 0.015784290 0.015999385 0.001760605 0.005724691 0.017219889 0.027165017 -0.003862211 0.000273401 0.008841009 -0.004838247 -0.001392180 -0.008929681 0.004723389 0.001074980 -0.006401877 0.006698040 -0.004045570 0.008414972 -0.007677348 -0.005412089 -0.010038293 0.002475086 -0.011362353 -0.002140075 -0.005440730 0.003556246 -0.002858683 0.003375871 0.005327739 0.003666692 -0.001636667 -0.001826000 0.002164812 -0.006866379 -0.003542792 0.000112079 -0.002926326 0.002600873 -0.001612211 0.005802609 0.003171505 0.005533394 0.002098555 -0.001173050 0.001194026 -0.008222521 -0.005839299 0.003495081 -0.003740620 0.004768850 0.004891822 -0.000136101 0.004021907 -0.003349537 0.004323630 0.001058181 0.002222820 -0.003113386 -0.001802318 -0.002851003 0.005325876 0.002207587 0.005721816 -0.002148220 0.005723356 -0.003452098 -0.000949790 -0.002126562 0.002091829 0.005558338 -0.002616911 0.004554165 -0.004032871 -0.003555775 -0.005552757 0.001402332 -0.006247366 -0.000980829 -0.002791727 0.044080760 0.011382189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.67587701961 -1028.67596437998 -0.000087360368 -1028.67596279031 0.000001589667 -1028.67600228536 -0.000039495045 -1028.67600195194 0.000000333411 -1028.67600255441 -0.000000602470 -1028.67600266439 -0.000000109980 -1028.67600267245 -0.000000008050 -1028.67600267285 -0.000000000405 -1028.67600267297 -0.000000000122 -1028.67600267299 -0.000000000020 -1028.67600267 11 1.023844295948e+03 -5.591183289066e+03 1.945787400920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.811028 -18.790716 -18.767388 -18.739755 -18.738306 -14.033030 -14.027582 -10.036516 -10.031879 -10.015144 -9.964740 -9.962008 -9.950450 -9.929825 -9.916806 -9.909559 -9.908662 -9.908530 -9.908233 -9.907718 -9.899704 -1.013466 -0.997271 -0.953814 -0.936676 -0.917010 -0.857634 -0.837090 -0.779583 -0.735756 -0.706393 -0.699130 -0.676201 -0.643166 -0.620819 -0.582245 -0.548853 -0.547297 -0.544589 -0.525695 -0.519925 -0.503334 -0.483700 -0.466903 -0.461804 -0.446730 -0.438763 -0.427722 -0.420253 -0.412508 -0.401736 -0.393856 -0.390243 -0.386520 -0.377099 -0.374960 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105.843160 105.844374 105.842649 1.023844295948D+03 PT4769.800S Tue Aug 1 09:40:43 2017 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 O O O O O N 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 -0.225043 -0.264764 -0.211916 -0.210786 -0.265534 -0.384925 -0.623790 -0.168664 -0.621999 0.224718 0.255466 0.290490 -0.424967 0.479890 -0.226551 -0.402239 -0.402579 -0.683551 -0.231474 -0.231660 -0.238507 0.310596 0.267360 0.248770 0.320648 0.229300 0.226040 0.217960 0.231444 0.242853 0.244108 0.317649 0.335871 0.214743 0.224397 0.237957 0.232178 0.232293 0.234217 0.00000 -14.03303 -14.02758 -10.03652 -10.03188 -10.01514 -9.96474 -9.96201 -9.95045 -9.92983 -9.91681 -9.90956 -9.90866 -9.90853 -9.90823 -9.90772 -9.89970 -1.01347 -0.99727 -0.95381 -0.93668 -0.91701 -0.85763 -0.83709 -0.77958 -0.73576 -0.70639 -0.69913 -0.67620 -0.64317 -0.62082 -0.58224 -0.54885 -0.54730 -0.54459 -0.52570 -0.51993 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|39 H 1S|2S 1.13241 0.85926 0.95128 0.89963 1.05729 1.12035 1.23621 0.23101 0.33485 0.44659 1.13242 0.85928 0.95200 0.89382 0.96373 1.27476 1.17157 0.18251 0.46673 0.40595 1.13254 0.85915 0.97777 0.85300 1.21405 1.13917 1.02134 0.39204 0.30853 0.32942 1.13253 0.85918 0.97535 0.85449 1.03796 1.30291 1.03483 0.38113 0.45770 0.21177 1.13252 0.85919 0.97374 0.85525 1.27563 1.06975 1.03807 0.43990 0.39282 0.24353 1.15908 0.83122 0.81960 0.70410 0.94235 1.20300 0.98793 0.10202 0.47161 0.15697 1.15915 0.83128 0.82770 0.72566 1.17526 0.98162 0.97954 0.53877 0.21427 0.18498 1.17429 0.81406 0.72762 0.62886 0.77344 0.86164 0.98218 -0.00126 0.03780 0.17167 1.17426 0.81413 0.72639 0.66240 0.93101 0.85164 0.89970 0.22617 0.10145 0.17189 1.17466 0.81385 0.80669 0.25435 0.78664 0.88670 0.75484 0.07570 0.07240 0.14327 1.17460 0.81414 0.79436 0.22786 0.72413 0.87617 0.85777 0.15012 0.09588 0.01738 1.17452 0.81433 0.80203 0.12871 0.82118 0.78785 0.86038 0.07039 0.14279 0.08438 1.17440 0.81409 0.74387 0.70267 0.77276 0.96482 0.85701 0.04694 0.22399 0.11912 1.17438 0.81398 0.75651 0.39196 0.86924 0.88784 0.83243 -0.07696 -0.13695 0.01773 1.17445 0.81422 0.75131 0.60066 0.87413 0.74322 0.95522 0.06311 0.08399 0.15841 1.17441 0.81405 0.75505 0.54923 0.88142 0.89996 0.82378 0.12462 0.20078 0.14687 1.17441 0.81404 0.75479 0.55261 0.87963 0.88707 0.83782 0.11125 0.15921 0.23128 1.17421 0.81437 0.72616 0.68300 0.86945 0.92860 0.92383 0.13066 0.21098 0.20985 1.17442 0.81416 0.75613 0.51626 0.87587 0.89134 0.83624 0.06104 0.09760 0.20267 1.17442 0.81415 0.75616 0.51647 0.87958 0.89873 0.82516 0.08997 0.14971 0.12054 1.17443 0.81417 0.75675 0.52994 0.89191 0.87841 0.82851 0.16829 0.03024 0.16045 0.49684 0.18613 0.50394 0.22001 0.51228 0.27785 0.48959 0.19185 0.51178 0.25254 0.51225 0.25768 0.51341 0.26219 0.51244 0.25190 0.51526 0.24659 0.51552 0.24869 0.49313 0.19220 0.48703 0.17346 0.50697 0.27994 0.50891 0.26498 0.50806 0.25417 0.51595 0.25684 0.51596 0.25674 0.51585 0.25496 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 O O O O O N 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 -0.268883 -0.302751 -0.227005 -0.247852 -0.280397 -0.377882 -0.618241 -0.170300 -0.559046 0.230917 0.267579 0.313460 -0.419672 0.469837 -0.218723 -0.370175 -0.402126 -0.671112 -0.225745 -0.224889 -0.233100 0.317024 0.276053 0.209874 0.318569 0.235678 0.230069 0.224393 0.235667 0.238144 0.235785 0.314674 0.339509 0.213089 0.226104 0.237779 0.227209 0.227297 0.229188 0.00000 6.30893836e-01 -6.22600701e-01 -2.02548017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6036 -1.5825 -5.1483 5.6196 -93.7062 -106.9256 -128.3086 5.6188 -10.1369 10.8714 15.9406 2.7212 -18.6618 5.6188 -10.1369 10.8714 16.0972 -65.9671 -38.3818 28.5010 31.7087 -64.1706 -15.7686 -10.0707 -32.6410 49.2139 -9688.8821 -1846.2108 -669.4238 158.6369 71.2762 -381.4213 165.0349 -145.9443 73.2316 -1852.0879 -1871.8739 -491.1663 19.5668 -117.6928 -133.8699 0 -1028.6760027 7.353E-9 2.27E-5 11.851431,2.0231556,-13.8745867,4.1774713,-7.5365312,8.0826308 C01 [X(C14H18N2O5)] 0.6308938 -0.6226007 -2.0254802 @ -0.000060367 0.000045126 0.000009860 0.000015638 -0.000003269 0.000022943 -0.000039560 0.000034499 -0.000061882 0.000005217 0.000010209 0.000002441 0.000008862 0.000022069 0.000057078 -0.000004162 -0.000032876 -0.000003503 0.000000707 -0.000004591 0.000004337 -0.000030840 -0.000023204 0.000061135 0.000029992 0.000029929 -0.000032784 0.000124669 -0.000045851 0.000040501 -0.000002829 -0.000033768 -0.000001266 -0.000042961 -0.000017422 -0.000064668 0.000004484 -0.000003074 -0.000008874 0.000012032 0.000011002 0.000001262 0.000004979 -0.000060078 -0.000004256 -0.000006549 -0.000003121 -0.000003586 -0.000009953 -0.000007136 -0.000001272 0.000005795 -0.000010359 0.000003747 0.000000915 -0.000000484 -0.000000436 0.000001280 0.000000713 0.000002035 -0.000000093 0.000000290 -0.000000820 0.000006128 0.000017527 -0.000020540 -0.000009587 -0.000004533 0.000010986 0.000000466 0.000003603 -0.000006734 0.000003553 0.000029908 -0.000009465 -0.000001085 0.000002056 0.000002495 0.000002478 0.000003004 0.000003434 -0.000011740 0.000012841 -0.000005141 0.000000379 0.000009651 0.000002448 0.000002052 0.000001309 -0.000000301 0.000002500 0.000001333 0.000002374 -0.000002096 0.000006345 0.000005105 -0.000006267 0.000000290 0.000004188 0.000000126 0.000002683 -0.000004210 -0.000001207 0.000001103 -0.000003635 -0.000002854 0.000003790 -0.000002986 0.000000592 0.000000831 -0.000001536 0.000000253 -0.000000604 0.000001687 -0.000000948 0.000000258 -0.000000159 276.1601999999998 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000107573 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27832.inp" -scrdir="/scratch/" chk=000107573-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 000107573 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000041 0.097469 0.027671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.460559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.8755655445 246 576 246 78 78 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 39 39 39 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 0 276.1601999999998 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.685078 0.000000 2.332801 4.337425 0.000000 4.545846 5.029004 5.402799 0.000000 4.496639 2.361849 3.980019 4.118044 0.000000 3.680276 2.270023 2.832697 3.461408 2.355039 0.000000 5.380914 5.572203 5.836884 2.320169 5.569377 3.964872 0.000000 2.406264 3.654997 2.493411 2.918868 2.890671 1.456922 3.697467 0.000000 2.958519 4.692212 3.510091 2.455743 4.243198 2.486004 2.473126 1.549059 0.000000 1.391855 4.418261 1.250079 4.322713 3.623039 2.475203 4.970816 1.543532 2.539655 0.000000 4.238512 4.915216 4.885659 1.263391 4.454185 3.083840 1.384962 2.540296 1.537701 3.888170 0.000000 4.465634 1.407980 3.532569 4.016183 1.256077 1.382437 4.952220 2.473019 3.707839 3.323881 4.019129 0.000000 6.784195 1.499748 5.459785 6.040202 2.762192 3.642394 6.844021 4.906117 6.050370 5.592175 6.149565 2.443093 0.000000 8.036201 2.425390 6.492288 7.130184 4.239856 4.688671 7.588599 6.078111 7.067175 6.759961 7.117848 3.716314 1.509040 0.000000 1.498908 6.751053 2.771101 6.032989 5.601146 4.921986 6.779583 3.805715 4.354602 2.456267 5.701324 5.617949 7.770423 8.995237 0.000000 8.484874 3.203336 6.643536 8.174105 5.127826 5.335262 8.460783 6.726592 7.748189 7.154403 8.015584 4.513783 2.542129 1.418139 9.272490 0.000000 9.002843 3.340458 7.623615 7.398836 5.071094 5.477585 7.747596 6.863335 7.665727 7.755832 7.451031 4.573463 2.540618 1.417151 10.080677 2.442921 0.000000 2.426813 8.012305 4.257532 6.487450 6.601129 6.098214 7.371143 4.812320 5.120856 3.722594 6.290241 6.775954 8.995114 10.292609 1.524503 10.664032 11.322865 0.000000 9.771170 4.450675 7.861656 9.293962 6.491016 6.538522 9.367320 7.963609 8.867203 8.414598 9.076741 5.818809 3.841437 2.458281 10.550402 1.412232 2.823624 11.968888 0.000000 10.226960 4.552402 8.709068 8.620933 6.447506 6.657583 8.730051 8.081815 8.797592 8.934506 8.583844 5.867074 3.841399 2.458622 11.270413 2.824243 1.413188 12.562339 2.447421 0.000000 10.575910 5.007263 8.816128 9.496554 7.058137 7.122414 9.492682 8.573874 9.347115 9.229880 9.335848 6.397281 4.350891 2.841854 11.485466 2.448849 2.448557 12.860529 1.414990 1.414142 0.000000 2.598560 3.919119 3.209053 2.524818 2.489539 2.078579 3.992901 1.105970 2.161110 2.161201 2.654813 2.559227 4.940675 6.258123 4.024210 7.055565 6.986176 4.803350 8.349971 8.293231 8.903925 0.000000 2.524763 5.664966 3.747693 2.869117 4.918472 3.413636 3.045668 2.164662 1.105445 2.657469 2.149138 4.568417 6.979270 8.070583 3.830549 8.728255 8.714175 4.338212 9.882250 9.872221 10.409898 2.537718 0.000000 3.485140 4.809302 3.534715 3.346620 4.858816 2.719043 2.577176 2.199224 1.107392 2.876919 2.203871 4.080589 6.267704 7.104634 4.696887 7.644027 7.705903 5.596127 8.660623 8.718066 9.156979 3.087607 1.786090 0.000000 4.197946 2.352523 2.970026 4.086938 3.221652 1.020945 4.024048 2.156384 2.774963 2.905576 3.449443 2.059656 3.844575 4.605200 5.328497 5.077162 5.381072 6.594880 6.157501 6.413313 6.755385 3.003822 3.761725 2.583795 0.000000 6.998356 2.122133 6.006863 5.699530 2.624681 3.935484 6.747791 5.060465 6.152132 5.928857 6.019844 2.654474 1.104021 2.183477 8.083304 3.446651 2.689179 9.184019 4.622773 4.088971 4.880232 4.877985 7.054230 6.521041 4.326979 0.000000 6.633568 2.116624 5.228776 6.553356 2.757199 3.958463 7.517547 5.075659 6.395795 5.489706 6.685085 2.712232 1.105050 2.184526 7.454937 2.746384 3.402834 8.690324 4.127166 4.591531 4.882007 5.068661 7.227175 6.655005 4.240350 1.791471 0.000000 2.122129 6.988576 2.734402 6.514271 6.184471 5.146791 6.899343 4.147765 4.514202 2.727221 5.979394 5.994002 8.105903 9.210420 1.105193 9.366684 10.312872 2.202359 10.570626 11.420961 11.540059 4.618032 4.025981 4.595475 5.347238 8.532970 7.825429 0.000000 2.118330 6.557063 2.692472 6.516331 5.345735 5.016413 7.435772 4.104272 4.973021 2.689351 6.287040 5.475245 7.418323 8.656732 1.104623 8.861582 9.824617 2.200836 10.162776 11.015704 11.170165 4.242559 4.622794 5.337635 5.463593 7.768809 6.960144 1.790523 0.000000 7.975842 3.238699 6.009013 8.256997 4.964796 5.156760 8.606022 6.460315 7.587529 6.659327 8.053794 4.382511 2.745021 2.177496 8.620957 1.096655 3.436044 10.043707 2.178533 3.920897 3.442671 6.832619 8.496813 7.475752 4.909411 3.780409 2.565034 8.685197 8.135272 0.000000 8.928626 3.476780 7.807906 6.836060 4.860951 5.415963 7.316232 6.711590 7.437661 7.764668 7.025238 4.491802 2.743352 2.176897 10.105741 3.436417 1.096730 11.253004 3.920352 2.178908 3.442066 6.705372 8.471573 7.588160 5.454789 2.457179 3.709175 10.417838 9.908173 4.341094 0.000000 5.539177 5.809550 5.794768 3.241140 6.085970 4.178399 1.018138 3.976505 2.647638 5.066261 2.113809 5.312881 7.174365 7.805828 6.838352 8.542266 8.006257 7.504335 9.376479 8.892895 9.540680 4.505941 3.204667 2.315935 4.003907 7.219663 7.841015 6.793456 7.538451 8.652942 7.688643 0.000000 6.256635 6.071902 6.773948 2.550081 6.058310 4.703595 1.020208 4.525994 3.410491 5.880701 2.074010 5.521097 7.226352 7.915409 7.682804 8.887177 7.903425 8.198890 9.739278 8.851734 9.725518 4.661010 3.927163 3.593851 4.806931 7.005750 7.979608 7.860469 8.325216 9.137896 7.358932 1.757772 0.000000 3.399630 8.854468 4.904297 7.590239 7.482273 7.023407 8.421852 5.804716 6.150422 4.585702 7.368876 7.665777 9.796033 11.072598 2.164068 11.348734 12.165670 1.105306 12.642582 13.383826 13.605189 5.836583 5.377898 6.542209 7.469496 10.039119 9.408565 2.554660 2.548982 10.654784 12.152117 8.502796 9.267669 0.000000 2.686786 8.365442 4.692965 6.275425 7.049842 6.290308 6.949996 4.919902 4.884782 4.017568 5.991446 7.126340 9.456322 10.722897 2.180275 11.145862 11.674402 1.103496 12.419823 12.899133 13.244841 4.969404 3.949816 5.316488 6.731824 9.617233 9.266263 2.550952 3.116066 10.589292 11.557636 7.038389 7.758816 1.790548 0.000000 2.675100 7.998948 4.661762 6.266661 6.317380 6.174091 7.472378 4.873021 5.301472 3.983290 6.287793 6.686125 8.864879 10.242127 2.176581 10.716521 11.235753 1.103057 12.066213 12.532140 12.914812 4.611879 4.546886 5.960170 6.815006 8.936694 8.539802 3.114468 2.548272 10.135462 11.090375 7.749937 8.218770 1.790708 1.789661 0.000000 10.263596 5.239289 8.216386 10.145997 7.264682 7.209965 10.139380 8.604042 9.519642 8.900148 9.854271 6.569642 4.717917 3.449146 10.923955 2.177209 3.919353 12.383428 1.095734 3.441022 2.180355 9.061636 10.505835 9.239248 6.758795 5.579941 4.839752 10.867047 10.495752 2.507722 5.016081 10.073146 10.570179 12.987563 12.864019 12.544103 0.000000 11.023651 5.391813 9.614847 9.028307 7.194862 7.400452 9.072490 8.797087 9.403662 9.758361 9.035065 6.644872 4.717321 3.449208 12.133821 3.919944 2.178064 13.386375 3.441340 1.095709 2.179898 8.967951 10.488506 9.334255 7.168512 4.782093 5.532609 12.300427 11.926314 5.016597 2.507883 9.260965 9.077838 14.245399 13.675712 13.330318 4.347891 0.000000 11.593718 6.066023 9.786498 10.473567 8.149591 8.133022 10.344222 9.588950 10.302594 10.234992 10.274960 7.463647 5.446818 3.937779 12.486757 3.442221 3.442245 13.880126 2.181477 2.180809 1.095928 9.953943 11.374650 10.053233 7.706531 5.956218 5.957914 12.496175 12.178653 4.348403 4.348075 10.343265 10.547499 14.612977 14.250543 13.963960 2.512774 2.512565 0.000000 C14H18N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:18,15,21,19,20,16,17,9,13,14,8,11,10,12,7,6,4,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:39OOO1O1O1NNCCC3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s3s8;s4s7s9;s2s5s6;s2;s13;s1;s14;s14;s15;s16;s17;s19s20;s8;s9;s9;s6;s13;s13;s15;s15;s16;s17;s7;s7;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4793195 0.1188582 0.1032444 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= 13203 NPrTT= 67656 LenC2= 10594 LenP2D= 32642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.13D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.19170325573 -1027.89879154916 0.292911706567 -1028.49496942784 -0.596177878672 -1028.57723503942 -0.082265611586 -1028.64179101127 -0.064555971850 -1028.67379736334 -0.032006352071 -1028.67589221942 -0.002094856074 -1028.67604884818 -0.000156628764 -1028.67609672537 -0.000047877187 -1028.67597476029 0.000121965076 -1028.67596955947 0.000005200819 -1028.67597712503 -0.000007565558 -1028.67597710186 0.000000023175 -1028.67597726809 -0.000000166232 -1028.67597727405 -0.000000005966 -1028.67597727455 -0.000000000496 -1028.67597727460 -0.000000000045 -1028.67597727467 -0.000000000069 -1028.67597727 18 1.023844396866e+03 -5.591183161388e+03 1.945787221702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.76D+02 6.42D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.14D+02 2.65D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.96D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.30D-04 1.63D-03. 83 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.99D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.66D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 7.32D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.489 12.958 171.475 -18.766 9.428 144.245 329.111 17.124 293.841 -53.766 31.830 298.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3414.900S Tue Aug 1 09:55:15 2017 -18.81104 -18.79073 -18.76740 -18.73975 -18.73831 -14.03303 -14.02759 -10.03653 -10.03189 -10.01514 -9.96474 -9.96201 -9.95045 -9.92982 -9.91680 -9.90955 -9.90865 -9.90852 -9.90822 -9.90771 -9.89971 -1.01347 -0.99728 -0.95381 -0.93668 -0.91702 -0.85764 -0.83709 -0.77956 -0.73576 -0.70639 -0.69913 -0.67620 -0.64317 -0.62082 -0.58225 -0.54885 -0.54730 -0.54459 -0.52570 -0.51993 -0.50333 -0.48371 -0.46690 -0.46177 -0.44673 -0.43877 -0.42773 -0.42025 -0.41251 -0.40174 -0.39386 -0.39025 -0.38652 -0.37711 -0.37497 -0.36877 -0.36129 -0.35505 -0.35059 -0.34314 -0.33540 -0.33232 -0.32552 -0.31809 -0.31411 -0.30667 -0.30054 -0.29566 -0.26243 -0.24159 -0.23876 -0.23515 -0.23161 -0.22753 -0.22156 -0.21551 -0.21087 -0.05454 -0.04754 -0.03941 -0.02796 -0.00082 0.04155 0.04725 0.05743 0.07169 0.08384 0.09233 0.09653 0.10063 0.10303 0.11006 0.12285 0.12889 0.12954 0.13395 0.13780 0.14287 0.15072 0.15353 0.15759 0.15778 0.16555 0.17032 0.17613 0.17940 0.18219 0.18662 0.18975 0.19798 0.20575 0.22190 0.22868 0.23515 0.25257 0.25644 0.26013 0.26408 0.26607 0.26957 0.27459 0.28112 0.28953 0.29513 0.29705 0.30297 0.30787 0.32174 0.32657 0.33426 0.34127 0.34245 0.35552 0.35837 0.35968 0.36808 0.36939 0.37125 0.37442 0.39042 0.40038 0.40335 0.40645 0.41336 0.42163 0.42722 0.43590 0.44103 0.45247 0.46610 0.46904 0.48244 0.48603 0.49250 0.49673 0.50037 0.51619 0.52554 0.52872 0.54452 0.55306 0.58221 0.60724 0.61796 0.62204 0.62881 0.64694 0.66225 0.67266 0.68704 0.71774 0.72566 0.73635 0.75043 0.76421 0.77908 0.78981 0.79841 0.81054 0.81366 0.83578 0.84321 0.85658 0.86010 0.87487 0.88109 0.89280 0.89684 0.90311 0.91371 0.92346 0.93328 0.94904 0.97143 0.98335 0.99235 1.00568 1.02706 1.03297 1.05052 1.05984 1.07414 1.08015 1.08814 1.10578 1.11574 1.11667 1.15771 1.17477 1.21839 1.22809 1.25782 1.28964 1.30194 1.32806 1.35297 1.39289 1.48643 1.50950 1.63337 1.68595 1.70649 1.73685 1.74273 22.31373 22.35861 22.38959 22.47866 22.48679 22.52069 22.55096 22.58980 22.59838 22.61349 22.64200 22.65731 22.66652 22.77542 31.43385 31.50125 41.50189 41.52559 41.53243 41.54874 41.55948 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 O O O O O N 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 -0.268868 -0.302692 -0.226966 -0.247881 -0.280335 -0.377902 -0.618216 -0.170450 -0.558953 0.230879 0.267568 0.313370 -0.419777 0.469935 -0.218713 -0.370180 -0.402076 -0.671153 -0.225718 -0.224957 -0.233074 0.317057 0.276065 0.209848 0.318589 0.235707 0.230082 0.224395 0.235661 0.238150 0.235754 0.314671 0.339504 0.213100 0.226121 0.237785 0.227193 0.227316 0.229162 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 O O O O O N N C C C C C C C C C C C C C C -0.268868 -0.302692 -0.226966 -0.247881 -0.280335 -0.059313 0.035959 0.146607 -0.073040 0.230879 0.267568 0.313370 0.046012 0.469935 0.241343 -0.132030 -0.166322 0.005853 0.001475 0.002358 -0.003912 0.00000 -5.37373484e-01 5.40174445e-01 -2.07538869e+00 2.28488544e+02 1.29581043e+01 1.71475483e+02 -1.87660843e+01 9.42808666e+00 1.44245288e+02 -23.9118 -4.0717 -0.0005 0.0001 0.0005 2.3331 3.7479 13.7911 20.5987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.6798 13.6135 20.4566 26.4016 34.2724 41.7527 50.1295 57.0680 61.1153 79.4464 111.3369 126.8246 143.1862 159.7877 219.7699 225.8473 240.0974 255.5213 307.4004 318.2561 328.9453 340.3084 381.4497 402.8068 432.3800 477.0004 487.8627 514.6804 543.0005 555.9061 558.4764 578.3959 616.6225 647.9392 676.5941 693.7223 698.8452 705.9149 737.7258 759.4128 799.9619 817.9892 832.4106 854.5042 859.6074 877.0922 887.6720 926.0398 935.2834 953.0688 977.4746 988.9633 991.1194 996.8923 1020.1501 1026.5740 1039.7430 1078.1993 1088.1277 1111.6802 1135.4931 1137.7700 1151.8123 1172.5767 1174.3252 1187.7769 1191.9379 1218.9603 1227.5535 1249.7720 1263.7064 1287.9258 1325.2297 1334.4161 1355.0785 1359.5348 1368.9619 1385.5042 1402.0737 1439.6115 1444.2420 1463.7064 1474.6135 1477.0734 1486.2334 1486.9692 1491.9388 1596.2811 1598.3777 1617.2639 1642.2254 1651.3503 1666.4210 2992.2702 2996.7450 3011.8755 3012.2932 3035.3093 3065.5243 3071.7233 3076.9389 3093.0940 3109.6589 3121.7355 3125.0730 3136.5181 3148.4786 3164.4042 3517.5145 3564.8508 3673.3173 4.1741 3.8596 5.2885 4.9635 5.0378 7.9347 7.2968 3.7881 5.2198 2.7641 5.2975 3.9381 2.9688 5.3041 4.0740 5.2944 3.4207 1.6959 4.5983 2.6636 3.6986 2.8683 3.8446 2.7989 3.3039 3.4998 1.4247 1.7065 1.6131 3.2081 4.0448 2.5035 6.3429 2.3142 3.3733 3.7339 10.6378 1.8818 7.0457 2.0362 1.1030 3.7017 3.6499 1.2469 3.7142 4.8781 2.3856 2.5769 2.3676 1.6375 1.3925 6.2075 5.9316 1.3362 2.3182 2.1861 2.2282 2.5557 1.5168 2.3570 1.5280 3.5856 2.4954 1.0607 1.7599 1.1268 1.1025 1.8787 2.3490 1.1385 1.3703 1.7359 1.2750 1.3376 1.3773 1.4714 2.5397 8.7039 1.2627 2.1875 1.1134 1.0398 1.0613 1.1156 2.1816 1.0943 1.8315 6.1455 1.3832 6.1763 9.8158 4.1769 9.5442 1.0625 1.0360 1.0584 1.0582 1.0826 1.0988 1.1065 1.1072 1.0985 1.1027 1.0849 1.0881 1.0923 1.0965 1.1017 1.0449 1.0770 1.1042 0.0013 0.0004 0.0013 0.0020 0.0035 0.0081 0.0108 0.0073 0.0115 0.0103 0.0387 0.0373 0.0359 0.0798 0.1159 0.1591 0.1162 0.0652 0.2560 0.1590 0.2358 0.1957 0.3296 0.2676 0.3639 0.4692 0.1998 0.2663 0.2802 0.5841 0.7433 0.4935 1.4209 0.5724 0.9098 1.0587 3.0610 0.5525 2.2593 0.6919 0.4159 1.4593 1.4901 0.5364 1.6170 2.2110 1.1075 1.3020 1.2202 0.8764 0.7839 3.5771 3.4330 0.7824 1.4214 1.3574 1.4193 1.7505 1.0581 1.7162 1.1608 2.7348 1.9505 0.8593 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