Gaussian 09 GINC-KIMIK2023 CBGUSER 000279265 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9120.inp" -scrdir="/scratch/" chk=000279265.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279265 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 9 12 16 6 16 29 5 6 21 22 7 8 23 24 10 25 11 26 10 11 27 28 13 30 31 14 15 17 32 18 33 20 19 34 19 35 36 37 38 39 1.3772 1.4615 1.2199 1.4807 1.3989 1.0146 1.5021 1.5403 1.1099 1.1103 1.4087 1.4001 1.1183 1.1127 1.389 1.0903 1.3993 1.09 1.4113 1.3993 1.0875 1.0841 1.5042 1.1067 1.105 1.4013 1.4031 1.3977 1.0917 1.3972 1.0878 1.5043 1.3983 1.089 1.3991 1.0889 1.0883 1.1027 1.0977 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 6 6 16 5 5 5 6 6 21 4 4 7 3 3 3 4 4 23 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 1 1 1 13 13 30 12 12 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 16 16 16 37 37 38 1 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 16 29 29 6 21 22 21 22 22 7 8 8 4 23 24 23 24 24 10 25 25 11 26 26 10 11 11 9 27 27 9 28 28 13 30 31 30 31 31 14 15 15 17 32 32 18 33 33 3 20 20 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 117.7286 120.8675 115.9808 121.7388 112.0951 110.3083 110.8614 109.0119 109.5495 104.744 120.1497 120.43 119.4183 111.9228 108.9853 108.3772 109.6932 110.4437 107.2917 120.7437 119.7018 119.5539 121.017 119.9057 119.0773 112.5044 125.8466 121.649 118.7236 121.8544 119.4217 118.4482 119.6976 121.854 105.1722 108.5131 108.2257 111.3602 112.6803 110.6185 120.7327 119.1889 120.0685 119.8703 119.5115 120.6149 119.7428 120.4778 119.7794 121.063 123.8912 115.0107 120.1509 119.8086 120.0404 120.2371 119.8207 119.942 119.9288 120.0642 120.0069 109.688 112.3609 112.434 106.9514 107.0742 108.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 16 16 16 29 29 29 6 6 29 29 6 6 21 21 22 22 5 5 5 21 21 21 22 22 22 4 4 8 8 4 4 7 7 5 5 25 25 5 5 26 26 1 1 11 11 1 1 10 10 1 1 30 30 31 31 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 2 2 2 3 3 3 14 14 34 34 15 15 35 35 1 1 1 1 1 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 12 12 12 6 6 6 6 6 6 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 11 13 30 31 4 23 24 4 23 24 2 20 2 20 7 8 7 8 7 8 3 23 24 3 23 24 3 23 24 10 25 10 25 11 26 11 26 9 27 9 27 9 28 9 28 7 27 7 27 8 28 8 28 14 15 14 15 14 15 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 37 38 39 37 38 39 18 36 18 36 17 36 17 36 179.8671 -0.114 178.7574 59.4969 -60.5848 105.7888 -15.7187 -132.1754 -60.8739 177.6187 61.1619 6.284 -175.7909 172.1709 -9.9039 -100.626 78.8541 137.6975 -42.8224 22.1385 -158.3814 64.8871 -174.014 -55.9575 -172.6964 -51.5976 66.4589 -58.617 62.4818 -179.4617 179.3018 -0.9739 -0.1836 179.5408 -179.3244 0.7064 0.1595 -179.8097 0.1119 179.9161 -179.6128 0.1913 -0.0648 -179.9115 179.9047 0.058 -179.9977 0.1933 -0.0156 -179.8247 179.9714 -0.1854 -0.0081 179.8351 -27.8799 153.2629 89.4626 -89.3946 -145.5604 35.5824 -178.8714 1.7879 -0.0242 -179.3649 178.5618 -1.4814 -0.3032 179.6536 0.3146 -179.7404 179.6479 -0.407 0.342 -179.8237 -179.6151 0.2192 1.4131 120.2315 -117.606 -176.4458 -57.6274 64.5351 -0.2766 179.8136 179.7785 -0.1313 -0.0532 179.8566 -179.8873 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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= 12561 NPrTT= 64023 LenC2= 10117 LenP2D= 31897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00073 0.00334 0.00503 0.00747 0.00907 0.01084 0.01509 0.01548 0.01681 0.01835 0.02020 0.02040 0.02052 0.02070 0.02089 0.02090 0.02095 0.02100 0.02102 0.02107 0.02110 0.02115 0.02116 0.02125 0.02144 0.02551 0.03695 0.04047 0.04298 0.05277 0.05434 0.06440 0.07262 0.07343 0.07457 0.09303 0.09421 0.11633 0.12832 0.12868 0.14171 0.15110 0.15924 0.15992 0.15997 0.15998 0.16000 0.16001 0.16009 0.16018 0.16053 0.16091 0.16232 0.16389 0.21357 0.21928 0.21959 0.22001 0.22029 0.22102 0.22987 0.23037 0.23425 0.23957 0.24255 0.24506 0.24997 0.25191 0.26412 0.28463 0.31361 0.31807 0.32155 0.32295 0.32448 0.32562 0.32721 0.32932 0.33122 0.33532 0.33914 0.34034 0.34116 0.34546 0.34769 0.34813 0.34883 0.34945 0.34974 0.35047 0.35104 0.35140 0.35752 0.38356 0.40966 0.41649 0.41789 0.42131 0.43497 0.44848 0.45213 0.45345 0.45622 0.45839 0.45891 0.45998 0.46436 0.50509 0.54586 0.84346 RFO step: Lambda=-4.33202637D-07. 1 2 3 0.00120398 0.00000190 0.00000000 0.00000172 0.00000119 0.00000119 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 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 2.65478 2.78131 2.39734 2.77492 2.62566 1.93151 2.87503 2.94322 2.09247 2.08907 2.68816 2.67671 2.08585 2.09309 2.66061 2.07238 2.67160 2.07369 2.67718 2.67848 2.06831 2.06722 2.86626 2.10116 2.09678 2.67623 2.67735 2.66977 2.06746 2.67020 2.07416 2.89199 2.67274 2.07095 2.67195 2.07066 2.07060 2.07773 2.08898 2.08982 2.05201 2.14160 2.05986 2.07949 1.97130 1.92482 1.92934 1.87505 1.88845 1.87126 2.11350 2.11516 2.05390 1.97123 1.85646 1.91139 1.91891 1.91040 1.89346 2.11934 2.08234 2.08136 2.12632 2.08302 2.07382 2.01300 2.17847 2.09171 2.09225 2.12015 2.07076 2.08286 2.08316 2.11716 1.89629 1.89831 1.92065 1.93015 1.93097 1.88731 2.11507 2.08571 2.08179 2.09819 2.07815 2.10671 2.10309 2.09255 2.08754 2.13693 2.14637 1.99988 2.10053 2.08935 2.09330 2.09535 2.09162 2.09618 2.08735 2.09851 2.09731 1.89806 1.94148 1.93870 1.90085 1.89915 1.88488 -3.09787 0.04203 3.08202 0.97992 -1.08457 1.93589 -0.17056 -2.21341 -1.13323 3.04351 1.00066 0.02776 -3.11564 3.09609 -0.04730 -1.64117 1.46116 2.54379 -0.63707 0.47751 -2.70335 1.06424 3.13471 -1.07020 -3.09245 -1.02198 1.05629 -1.07740 0.99307 3.07135 3.10074 -0.05956 -0.00292 3.11996 -3.10084 0.04809 0.00278 -3.13147 0.00098 3.13382 -3.12191 0.01093 -0.00070 -3.13854 3.13359 -0.00424 3.14119 0.00810 0.00119 -3.13189 -3.14116 -0.00340 -0.00133 3.13643 -0.52651 2.65308 1.55576 -1.54783 -2.63676 0.54283 -3.09865 0.06070 0.00502 -3.11881 3.09209 -0.05232 -0.01223 3.12654 0.00509 -3.13614 3.12863 -0.01259 0.00933 -3.14142 -3.12945 0.00299 0.02760 2.12099 -2.06199 -3.11218 -1.01879 1.08142 -0.00804 3.13970 3.13318 -0.00226 0.00086 3.13631 -3.13156 0.00389 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00006 -0.00006 -0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00000 -0.00002 0.00001 0.00006 -0.00013 0.00014 0.00001 0.00007 0.00002 0.00011 -0.00016 -0.00006 0.00001 -0.00002 0.00002 -0.00017 0.00012 0.00005 0.00015 -0.00004 -0.00012 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00040 0.00012 0.00018 -0.00007 0.00010 -0.00009 0.00010 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00009 -0.00015 0.00006 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00009 -0.00008 0.00033 -0.00020 0.00004 -0.00001 0.00135 0.00144 -0.00066 -0.00069 -0.00063 0.00229 0.00212 0.00216 0.00122 0.00105 0.00110 -0.00055 -0.00065 0.00052 0.00042 0.00129 0.00156 0.00110 0.00136 0.00111 0.00138 -0.00080 -0.00065 -0.00072 -0.00063 -0.00048 -0.00055 -0.00072 -0.00057 -0.00064 0.00014 -0.00010 -0.00011 -0.00036 -0.00020 -0.00020 0.00006 0.00006 0.00001 -0.00005 0.00026 0.00020 0.00009 0.00018 0.00009 0.00018 0.00023 0.00029 0.00014 0.00021 -0.00029 -0.00038 -0.00019 -0.00028 -0.00144 -0.00146 -0.00177 -0.00179 -0.00158 -0.00160 -0.00006 -0.00005 -0.00003 -0.00003 0.00001 0.00025 -0.00001 0.00023 -0.00001 0.00007 -0.00001 0.00006 0.00010 0.00006 -0.00014 -0.00018 -0.00420 -0.00455 -0.00439 -0.00410 -0.00445 -0.00429 0.00009 0.00001 0.00001 -0.00007 -0.00014 -0.00005 -0.00010 -0.00001 2.65481 2.78150 2.39732 2.77496 2.62565 1.93151 2.87505 2.94320 2.09246 2.08909 2.68816 2.67668 2.08586 2.09312 2.66064 2.07237 2.67161 2.07368 2.67719 2.67848 2.06829 2.06719 2.86625 2.10115 2.09676 2.67626 2.67732 2.66975 2.06748 2.67022 2.07414 2.89192 2.67276 2.07094 2.67192 2.07065 2.07060 2.07775 2.08898 2.08979 2.05202 2.14165 2.05973 2.07964 1.97131 1.92489 1.92936 1.87516 1.88830 1.87120 2.11351 2.11514 2.05391 1.97106 1.85658 1.91145 1.91907 1.91037 1.89335 2.11934 2.08235 2.08135 2.12631 2.08299 2.07386 2.01299 2.17849 2.09171 2.09223 2.12014 2.07079 2.08287 2.08316 2.11715 1.89636 1.89791 1.92077 1.93033 1.93090 1.88740 2.11498 2.08582 2.08178 2.09820 2.07817 2.10667 2.10310 2.09250 2.08758 2.13702 2.14623 1.99994 2.10050 2.08939 2.09330 2.09534 2.09165 2.09616 2.08737 2.09849 2.09730 1.89797 1.94140 1.93902 1.90066 1.89918 1.88487 -3.09652 0.04347 3.08136 0.97924 -1.08520 1.93818 -0.16844 -2.21125 -1.13201 3.04456 1.00175 0.02721 -3.11628 3.09662 -0.04688 -1.63987 1.46272 2.54489 -0.63570 0.47862 -2.70198 1.06344 3.13406 -1.07092 -3.09308 -1.02246 1.05574 -1.07811 0.99250 3.07071 3.10089 -0.05967 -0.00303 3.11960 -3.10104 0.04789 0.00284 -3.13141 0.00100 3.13377 -3.12164 0.01113 -0.00061 -3.13836 3.13368 -0.00407 3.14141 0.00839 0.00133 -3.13169 -3.14145 -0.00378 -0.00152 3.13615 -0.52795 2.65162 1.55399 -1.54962 -2.63835 0.54123 -3.09871 0.06064 0.00499 -3.11884 3.09210 -0.05207 -0.01224 3.12677 0.00508 -3.13607 3.12862 -0.01253 0.00942 -3.14136 -3.12959 0.00281 0.02340 2.11644 -2.06638 -3.11628 -1.02324 1.07713 -0.00795 3.13971 3.13319 -0.00233 0.00073 3.13626 -3.13165 0.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.006602 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.941705e-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 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 9 12 16 6 16 29 5 6 21 22 7 8 23 24 10 25 11 26 10 11 27 28 13 30 31 14 15 17 32 18 33 20 19 34 19 35 36 37 38 39 1.4048 1.4718 1.2686 1.4684 1.3894 1.0221 1.5214 1.5575 1.1073 1.1055 1.4225 1.4165 1.1038 1.1076 1.4079 1.0967 1.4138 1.0974 1.4167 1.4174 1.0945 1.0939 1.5168 1.1119 1.1096 1.4162 1.4168 1.4128 1.0941 1.413 1.0976 1.5304 1.4144 1.0959 1.4139 1.0957 1.0957 1.0995 1.1054 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 16 5 5 5 6 6 21 4 4 7 3 3 3 4 4 23 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 1 1 1 13 13 30 12 12 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 16 16 16 37 37 38 1 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 16 29 29 6 21 22 21 22 22 7 8 8 4 23 24 23 24 24 10 25 25 11 26 26 10 11 11 9 27 27 9 28 28 13 30 31 30 31 31 14 15 15 17 32 32 18 33 33 3 20 20 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 117.5716 122.7044 118.0214 119.1462 112.9471 110.284 110.543 107.4324 108.2003 107.2155 121.0944 121.1895 117.6795 112.943 106.3672 109.5148 109.9457 109.458 108.4875 121.429 119.3091 119.2534 121.8293 119.3481 118.8213 115.3364 124.8173 119.8462 119.8768 121.4755 118.6458 119.3388 119.3563 121.3045 108.6496 108.7649 110.0454 110.5894 110.6365 108.1347 121.1843 119.5027 119.2777 120.2172 119.0691 120.7057 120.4984 119.8944 119.607 122.4371 122.9782 114.5846 120.3516 119.711 119.9374 120.0548 119.8408 120.1023 119.5961 120.2359 120.167 108.7507 111.2384 111.079 108.9108 108.8131 107.9955 -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|-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 = -0.0001|-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 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 12 12 9 9 9 16 16 16 29 29 29 6 6 29 29 6 6 21 21 22 22 5 5 5 21 21 21 22 22 22 4 4 8 8 4 4 7 7 5 5 25 25 5 5 26 26 1 1 11 11 1 1 10 10 1 1 30 30 31 31 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 2 2 2 3 3 3 14 14 34 34 15 15 35 1 1 1 1 1 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 9 9 12 12 12 6 6 6 6 6 6 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 10 11 13 30 31 4 23 24 4 23 24 2 20 2 20 7 8 7 8 7 8 3 23 24 3 23 24 3 23 24 10 25 10 25 11 26 11 26 9 27 9 27 9 28 9 28 7 27 7 27 8 28 8 28 14 15 14 15 14 15 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 37 38 39 37 38 39 18 36 18 36 17 36 17 -177.4952 2.4082 176.5869 56.1455 -62.1413 110.9183 -9.7721 -126.8191 -64.9292 174.3803 57.3333 1.5903 -178.5128 177.3932 -2.71 -94.0319 83.7183 145.7486 -36.5012 27.3591 -154.8907 60.9766 179.6058 -61.3178 -177.1846 -58.5554 60.521 -61.7302 56.899 175.9754 177.6594 -3.4128 -0.1672 178.7606 -177.6651 2.7553 0.1594 -179.4202 0.0563 179.5547 -178.872 0.6263 -0.0404 -179.825 179.5414 -0.2432 179.9767 0.4642 0.0682 -179.4443 -179.9753 -0.1951 -0.076 179.7042 -30.167 152.0102 89.1385 -88.6842 -151.0754 31.1019 -177.5396 3.4776 0.2879 -178.6948 177.1639 -2.9979 -0.7007 179.1375 0.2914 -179.6874 179.2573 -0.7215 0.5344 -179.9899 -179.3043 0.1714 1.5812 121.5238 -118.1431 -178.315 -58.3724 61.9607 -0.4608 179.8915 179.518 -0.1297 0.0493 179.6973 -179.425 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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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 1.13229 0.85935 0.94232 0.90633 1.00216 1.26054 1.18628 0.19499 0.42708 0.36678 1.13243 0.85928 0.97005 0.83334 1.11015 1.23676 1.06939 0.26593 0.37637 0.38786 1.15919 0.83119 0.82629 0.69840 0.98239 0.97146 1.15102 0.13831 0.16484 0.44029 1.17424 0.81416 0.72249 0.68400 0.87263 0.90689 0.90786 0.09187 0.18107 0.19883 1.17434 0.81400 0.75316 0.37721 0.90656 0.82856 0.87424 -0.14426 0.05336 -0.12733 1.17433 0.81428 0.73148 0.63249 0.96105 0.76256 0.90133 0.19343 0.05496 0.15402 1.17438 0.81402 0.75272 0.53231 0.92532 0.82108 0.88065 0.13356 0.20156 0.18454 1.17435 0.81397 0.74881 0.55937 0.91551 0.83027 0.88319 0.08630 0.22254 0.17434 1.17441 0.81400 0.77796 0.28119 0.78043 0.85593 0.92034 -0.06186 0.10043 -0.01334 1.17432 0.81406 0.74939 0.54231 0.92122 0.84152 0.87918 0.07453 0.22226 0.17789 1.17427 0.81410 0.74585 0.51578 0.93058 0.84429 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0.51935 0.24785 0.50476 0.23700 0.50821 0.25185 0.50905 0.25729 4.2815 -0.0856 -1.3414 4.4876 -148.7467 -113.4437 -109.0558 0.5955 -2.2672 -6.1805 -24.9980 10.3051 14.6929 0.5955 -2.2672 -6.1805 438.6239 -5.9857 22.1766 -37.2021 -28.8511 -7.5186 28.9558 -1.5455 1.6445 1.5997 -14966.6283 -1059.9582 -618.5394 -306.4605 72.5680 102.1074 86.7936 43.7126 81.2417 -2171.5441 -2089.3790 -280.5693 -35.0105 30.4004 -15.6252 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.639583 0.000000 6.437289 2.330415 0.000000 5.777223 3.893026 2.522912 0.000000 4.256940 4.965833 3.060750 1.521399 0.000000 6.513487 2.868214 1.468423 1.557487 2.566733 0.000000 3.687404 5.257759 3.386115 2.563906 1.422514 3.461932 0.000000 3.764682 6.070649 4.024791 2.559884 1.416454 3.367049 2.429374 0.000000 1.404848 7.382090 5.199761 4.376248 2.855442 5.158416 2.444691 2.443634 0.000000 2.384120 6.509632 4.495748 3.863413 2.468708 4.680547 1.407934 2.815149 1.416702 0.000000 2.501283 7.194198 5.005009 3.868180 2.473308 4.617142 2.823458 1.413752 1.417391 2.452492 0.000000 1.471808 9.707021 7.439634 6.660791 5.167754 7.357842 4.903452 4.311765 2.460464 3.732047 2.899255 0.000000 2.427864 10.987930 8.730921 8.073292 6.560288 8.769363 6.109688 5.800381 3.739775 4.802698 4.394532 1.516762 0.000000 2.809522 11.338051 9.175152 8.513334 6.997770 9.315732 6.301375 6.469229 4.179588 4.921505 5.132734 2.555517 1.416199 0.000000 3.702973 12.027515 9.725603 9.159827 7.672932 9.745479 7.343500 6.774274 4.929398 6.078940 5.366076 2.534644 1.416794 2.444467 0.000000 7.602676 1.268619 1.389440 3.550972 4.286364 2.508298 4.410514 5.369479 6.413364 5.540169 6.342870 8.691615 9.920836 10.267884 10.942325 0.000000 4.200447 12.648703 10.499922 9.910930 8.397440 10.698057 7.649493 7.879536 5.580944 6.256516 6.534076 3.850025 2.452646 1.412781 2.820143 11.553724 0.000000 4.846878 13.273694 10.987785 10.473164 8.969668 11.076869 8.530899 8.133231 6.164995 7.205338 6.720495 3.838600 2.456812 2.826593 1.413009 12.160939 2.444371 0.000000 5.049899 13.563566 11.342907 10.814077 9.292898 11.512571 8.668322 8.621358 6.441071 7.284873 7.223749 4.356098 2.840214 2.452697 2.448881 12.444691 1.414355 1.413935 0.000000 7.770631 2.462723 2.458025 4.763432 5.159045 3.853722 4.910120 6.227991 6.763777 5.791879 6.959002 8.940298 10.013992 10.256787 11.019156 1.530377 11.447888 12.140458 12.341160 0.000000 6.278185 4.552254 3.443536 1.107289 2.169971 2.164523 3.409292 2.736236 4.884381 4.596545 4.124888 6.991116 8.450082 8.963909 9.486899 4.421950 10.372544 10.828609 11.231802 5.745677 0.000000 6.244181 3.640019 2.777202 1.105489 2.171899 2.173347 2.703001 3.434569 4.884286 4.096442 4.623393 7.271281 8.609794 8.887948 9.785589 3.446539 10.257648 11.046148 11.262386 4.606026 1.781229 0.000000 7.586796 2.374969 2.070765 2.194765 3.511873 1.103782 4.395726 4.328020 6.217445 5.687899 5.642096 8.428640 9.850889 10.383328 10.830034 2.539660 11.768996 12.167306 12.600318 4.051587 2.486474 2.486875 0.000000 6.421118 3.681664 2.114171 2.191324 2.827983 1.107618 3.904584 3.151398 5.110631 4.923899 4.352088 7.076882 8.522364 9.223620 9.374539 3.259377 10.605592 10.739710 11.302546 4.482655 2.494036 3.089093 1.794575 0.000000 4.550108 4.768616 3.258608 2.767660 2.180255 3.573557 1.096655 3.425891 3.434360 2.166557 3.919966 5.862541 6.967760 7.005771 8.241673 3.979263 8.295540 9.365358 9.392849 4.373993 3.723454 2.483440 4.346162 4.270939 0.000000 4.660556 6.257818 4.363413 2.764304 2.175807 3.406237 3.427856 1.097350 3.432469 3.912435 2.167637 4.961623 6.476920 7.273253 7.316877 5.704920 8.670752 8.708254 9.313721 6.729489 2.551564 3.770455 4.222541 2.954280 4.338600 0.000000 2.561324 7.005763 5.121293 4.750786 3.466336 5.518042 2.188475 3.909476 2.166024 1.094503 3.435290 4.029205 4.798401 4.630147 6.124037 5.994609 5.852256 7.096610 6.984452 6.003428 5.550378 4.809898 6.489994 5.849400 2.515446 5.006678 0.000000 2.796460 8.076338 5.874436 4.729870 3.453459 5.392406 3.917181 2.170651 2.194751 3.452703 1.093927 2.599617 4.100459 5.068705 4.854266 7.243443 6.415107 6.248090 6.921039 7.880047 4.818651 5.566569 6.385725 4.950876 5.013684 2.479064 4.348406 0.000000 5.647164 3.232025 1.022111 2.882077 2.882295 2.147375 2.950214 3.730682 4.505224 3.827208 4.467675 6.670749 7.900327 8.339487 8.877154 2.087728 9.636294 10.109268 10.455408 2.573328 3.875866 3.234802 2.990601 2.502626 2.958609 4.245392 4.399543 5.344508 0.000000 2.110775 9.912970 7.698508 6.562836 5.123261 7.413204 5.044072 4.144758 2.710623 4.024918 2.800503 1.111885 2.173248 3.080365 3.055087 8.992660 4.333156 4.315233 4.835958 9.405329 6.730265 7.183666 8.435864 7.126210 6.041901 4.664111 4.463374 2.323872 7.037503 0.000000 2.125294 9.533600 7.217677 6.642158 5.212681 7.134790 5.130851 4.225475 2.772365 4.097886 2.868039 1.109568 2.172090 3.424010 2.682320 8.501355 4.596766 4.077851 4.862671 8.758879 6.961647 7.376224 8.210259 6.708513 6.135983 4.742289 4.528632 2.368166 6.433461 1.798728 0.000000 2.464693 10.681974 8.606600 7.886401 6.397657 8.771746 5.573725 6.050481 3.703413 4.205171 4.821450 2.755195 2.169833 1.094055 3.431828 9.643601 2.184359 3.920526 3.447566 9.636105 8.378693 8.153039 9.812541 8.798502 6.186922 6.941087 3.799151 4.972124 7.807357 3.196370 3.745342 0.000000 4.063285 11.959741 9.634412 9.094912 7.662723 9.579074 7.516535 6.630574 5.096880 6.359460 5.267590 2.736356 2.182233 3.440734 1.097601 10.895037 3.917685 2.175725 3.440611 11.043434 9.357925 9.822013 10.649256 9.092140 8.481364 7.035886 6.564958 4.591614 8.811774 3.165301 2.467745 4.339292 0.000000 4.840079 13.041873 10.977513 10.392431 8.903025 11.234097 8.032107 8.521736 6.168699 6.650068 7.235034 4.728534 3.443115 2.175237 3.916016 11.957575 1.095897 3.438300 2.179092 11.786947 10.892467 10.634837 12.285583 11.235284 8.565439 9.372126 6.099866 7.228557 10.124008 5.170317 5.550802 2.514645 5.013537 0.000000 5.814023 14.100359 11.793251 11.328035 9.843125 11.866221 9.477881 8.933077 7.086621 8.179256 7.530209 4.710061 3.447043 3.922316 2.176715 12.981393 3.439333 1.095744 2.180360 12.957997 11.652535 11.954552 12.954426 11.456771 10.340036 9.431274 8.113425 6.961255 10.910619 5.141939 4.773358 5.016206 2.500515 4.346574 0.000000 6.113527 14.583117 12.377151 11.883696 10.362355 12.582150 9.697039 9.712563 7.510416 8.303646 8.317166 5.451729 3.935928 3.445733 3.442551 13.451725 2.182145 2.181029 1.095714 13.291881 12.311947 12.307815 13.670709 12.382247 10.384377 10.408626 7.938768 8.012974 11.476664 5.907680 5.938134 4.354676 4.345603 2.513029 2.514125 0.000000 8.824388 2.574609 3.372077 5.583738 6.127190 4.652042 5.876549 7.247861 7.822166 6.795904 8.026584 10.019884 11.073767 11.269969 12.090057 2.152368 12.438371 13.190842 13.355619 1.099487 6.513209 5.300999 4.632255 5.331310 5.235550 7.712932 6.949827 8.957600 3.638844 10.481014 9.853917 10.619896 12.129454 12.733870 14.013079 14.289004 0.000000 7.705523 3.195676 2.754478 5.228193 5.460095 4.170412 5.255457 6.339926 6.786410 5.969636 6.956228 8.783270 9.821186 10.152646 10.720453 2.188541 11.312497 11.830079 12.106635 1.105440 6.194265 5.277826 4.485278 4.548686 4.904189 6.813673 6.195543 7.791036 2.620634 9.331227 8.486552 9.631431 10.682400 11.712117 12.585763 13.046261 1.794071 0.000000 7.174199 3.176569 2.777828 4.755700 4.920076 4.173956 4.380657 6.056505 6.250351 5.148992 6.650143 8.438390 9.426054 9.541131 10.496443 2.186871 10.694129 11.559324 11.653278 1.105883 5.818089 4.490219 4.538861 4.876677 3.727803 6.714328 5.202585 7.629556 2.634436 8.935030 8.369424 8.863656 10.622139 10.960601 12.421975 12.578146 1.793339 1.788947 0.000000 0.9702840 0.0968014 0.0930781 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= 225 225 225 225 225 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= 12561 NPrTT= 64023 LenC2= 10024 LenP2D= 31533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.899368381772 -862.932566230538 -0.033197848767 -863.147843425087 -0.215277194548 -862.442793551149 0.705049873938 -863.201903928225 -0.759110377076 -863.266669908564 -0.064765980339 -863.268472386564 -0.001802478000 -863.268561150376 -0.000088763812 -863.268587642901 -0.000026492525 -863.268641715360 -0.000054072459 -863.268641190384 0.000000524975 -863.268642060890 -0.000000870506 -863.268642089407 -0.000000028517 -863.268642115224 -0.000000025817 -863.268642117236 -0.000000002012 -863.268642117320 -0.000000000084 -863.268642117336 -0.000000000016 -863.268642117 17 8.597397152752e+02 -4.761037725094e+03 1.662711292671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68447845e+00 -3.36835524e-02 -5.27759157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009825461 -0.001780458 -0.000087504 -0.061459193 0.031481399 0.008097336 -0.006204875 0.011752959 0.000297945 -0.007263147 0.009988093 0.005764083 -0.008657499 0.004615825 0.004386885 -0.010128395 -0.002316015 -0.006976573 -0.004937776 -0.002939524 0.004063858 -0.001044411 0.002421130 -0.004150253 -0.000978466 -0.007806007 0.011501223 0.000990384 0.000285335 -0.001304613 0.002490192 0.001913632 -0.004363938 -0.003077050 -0.003762647 0.007032043 -0.004363490 0.004476390 -0.009667732 -0.005884842 0.002208870 0.008132104 -0.000737091 0.000897099 -0.002793062 0.055314531 -0.018600209 -0.013215236 0.001504479 -0.001465480 0.008798498 0.008193281 -0.001612809 -0.007394961 0.009752149 -0.003994879 0.002220031 -0.005424109 -0.015419102 0.005721317 0.000015356 -0.001322328 -0.003055472 0.000066758 -0.002624835 -0.003157749 0.007442098 -0.007954457 0.001442690 -0.000091002 0.001181835 0.003288016 -0.003038851 -0.000388383 0.003042097 -0.002305530 0.003108411 -0.002655507 0.003046107 -0.002287968 0.002109385 0.004452983 0.002144480 -0.004456218 0.004125751 -0.006464604 0.000077323 0.000101444 0.002804016 -0.003451326 0.003389708 0.002199046 -0.004301728 -0.000947374 -0.000137570 0.000035824 -0.001825512 0.001187562 -0.005829614 0.001006648 -0.000975672 0.004433165 0.003414291 -0.001074612 -0.003270880 0.004571397 -0.002054426 0.001172968 -0.000209284 0.002638598 -0.000423538 0.003351774 -0.000970185 -0.004400086 0.005523107 0.000647491 0.003339201 0.061459193 0.009678998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.133545304954 -862.924361894973 0.209183409982 -863.254254308871 -0.329892413898 -863.261357087747 -0.007102778876 -863.279256112272 -0.017899024525 -863.279685879370 -0.000429767098 -863.279982369887 -0.000296490517 -863.279998569060 -0.000016199173 -863.280024997659 -0.000026428599 -863.280023959080 0.000001038579 -863.280025446485 -0.000001487405 -863.280025511988 -0.000000065503 -863.280025551838 -0.000000039850 -863.280025560457 -0.000000008620 -863.280025560635 -0.000000000177 -863.280025560672 -0.000000000037 -863.280025560663 0.000000000009 -863.280025561 17 8.588811352828e+02 -4.724113082532e+03 1.644712505073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797994 -18.723241 -14.019043 -9.995169 -9.970559 -9.966829 -9.931780 -9.923728 -9.916011 -9.914518 -9.913872 -9.912906 -9.912505 -9.912084 -9.910522 -9.910208 -9.909998 -9.907170 -9.904919 -9.897733 -0.974867 -0.935664 -0.837111 -0.788051 -0.780179 -0.723283 -0.704837 -0.685163 -0.679246 -0.674967 -0.647880 -0.624284 -0.577055 -0.563162 -0.552865 -0.536396 -0.526957 -0.519677 -0.486116 -0.468883 -0.452882 -0.435361 -0.431690 -0.426583 -0.413730 -0.409941 -0.399740 -0.397614 -0.391116 -0.382976 -0.377792 -0.376505 -0.372998 -0.366508 -0.351134 -0.343019 -0.331983 -0.331724 -0.322771 -0.315619 -0.308688 -0.305496 -0.304561 -0.302592 -0.286018 -0.277745 -0.235526 -0.230515 -0.225422 -0.211209 -0.197064 -0.192722 -0.048925 -0.043028 -0.042419 -0.033276 -0.013811 0.045873 0.057934 0.080452 0.083728 0.091201 0.092893 0.098331 0.102310 0.108802 0.113014 0.123303 0.128039 0.135714 0.140145 0.141119 0.144546 0.150867 0.155236 0.158115 0.158986 0.161097 0.169883 0.176596 0.181464 0.185025 0.187489 0.189992 0.207069 0.210845 0.219437 0.230202 0.240967 0.243713 0.248628 0.252157 0.255643 0.264654 0.268288 0.277916 0.283476 0.290377 0.294357 0.302426 0.304006 0.308855 0.317252 0.327435 0.332586 0.336664 0.340506 0.350452 0.354559 0.358463 0.359724 0.364030 0.369079 0.374213 0.381887 0.385361 0.391176 0.391661 0.400134 0.404708 0.404966 0.415415 0.419698 0.421934 0.426393 0.430314 0.434639 0.439714 0.464285 0.467821 0.468657 0.475666 0.491054 0.494373 0.514290 0.525028 0.531644 0.557411 0.586942 0.595787 0.603376 0.610442 0.614141 0.619313 0.623465 0.641442 0.654265 0.663856 0.667347 0.675065 0.708355 0.727765 0.748324 0.756746 0.783217 0.810739 0.821512 0.849908 0.858449 0.865830 0.886960 0.899282 0.901598 0.907947 0.922680 0.928382 0.948785 0.963831 0.967814 0.980498 1.009688 1.021026 1.040555 1.043193 1.054325 1.059024 1.073773 1.081750 1.108840 1.117548 1.125784 1.141869 1.148168 1.157113 1.166904 1.180910 1.235043 1.254632 1.269394 1.309339 1.319263 1.339332 1.347839 1.443662 1.473956 1.489216 1.654473 1.807047 22.292252 22.330508 22.399011 22.513348 22.515808 22.550285 22.565958 22.571544 22.597029 22.613914 22.633155 22.653703 22.664752 22.674989 22.707823 22.771042 22.779761 31.468731 41.552243 41.563577 29.115944 29.118013 22.046205 15.959588 15.956906 15.957832 15.958866 15.954769 15.955703 15.954634 15.954654 15.954979 15.955077 15.956051 15.955967 15.956199 15.954446 15.954709 15.956718 15.955229 2.522694 2.455546 2.083751 1.509407 1.525083 1.571648 1.565519 1.599364 1.599873 1.585629 1.603015 1.650217 1.568617 1.448031 1.455380 1.555233 1.544948 1.457655 1.447001 1.050104 1.260221 1.337227 1.155934 1.394942 1.345147 1.385705 1.276051 1.227072 1.366786 1.198690 1.315345 1.197201 1.193322 1.301537 1.195485 1.176329 2.004881 1.489547 1.004430 1.567017 1.447254 1.359986 1.534188 1.398574 1.936657 1.565079 1.130897 1.136387 1.189455 1.962320 1.882837 2.172860 1.364445 1.391306 1.416970 1.636030 2.097509 1.988761 1.228182 1.355502 1.371094 1.514558 1.562164 1.237089 1.277133 1.226265 1.171458 1.171936 1.140029 1.212648 1.303962 1.217926 1.445418 1.355169 1.258431 1.408481 1.124143 1.404120 1.127371 1.417578 1.389785 1.638116 1.453542 1.431989 1.114627 1.462757 1.089418 1.131829 1.274366 1.497671 1.229738 1.484511 1.241889 1.291171 1.237694 1.301240 1.362971 1.530819 1.540122 1.384170 1.623665 1.689731 1.432888 1.410227 1.455691 1.671364 1.555403 1.912544 2.163118 1.962793 1.742134 1.953708 1.378163 1.523875 2.042517 1.606319 2.010764 1.991332 1.688768 1.822878 2.085823 1.963063 1.716017 2.067462 1.946448 2.308360 2.085663 2.353032 1.799264 1.873402 1.755369 1.887459 1.935675 2.051431 3.339363 1.856293 2.039381 2.182648 2.212131 2.175106 2.417085 2.281379 2.344430 2.709347 3.177099 2.397076 1.905540 1.992775 2.257949 2.300812 2.786587 2.386928 2.305013 2.424912 2.579124 2.656005 2.629278 2.787792 2.908163 2.712585 2.853209 2.861460 2.828166 2.905064 2.877200 2.897609 2.917467 2.995177 2.976881 3.024204 2.974653 2.943787 3.048252 2.849442 2.601773 2.729793 2.653498 2.899280 2.671184 2.840222 2.689242 2.715048 2.771779 2.701338 2.711724 2.711543 2.766452 2.564222 2.733792 2.694974 2.949163 2.726530 2.870625 3.312961 2.902375 3.013926 5.105073 5.384274 57.407817 57.408041 57.406643 57.410791 57.410606 57.406227 57.403870 57.407271 57.399911 57.386308 57.396408 57.386944 57.383622 57.395017 57.397328 57.381281 57.383085 80.074506 105.846830 105.841710 8.588811352828D+02 PT4439.900S 2018-03-22T23:36:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278113 -0.241563 -0.363391 -0.554036 0.490160 -0.379925 -0.420126 -0.408673 0.370500 -0.396678 -0.365356 -0.420164 0.428512 -0.380078 -0.434996 0.235043 -0.225451 -0.226766 -0.243501 -0.795966 0.213151 0.226674 0.257071 0.221865 0.250515 0.239280 0.256307 0.254894 0.314295 0.224264 0.223226 0.266539 0.235952 0.231339 0.230553 0.232809 0.258234 0.239944 0.233655 0.00000 -9.96683 -9.93178 -9.92373 -9.91601 -9.91452 -9.91387 -9.91291 -9.91251 -9.91208 -9.91052 -9.91021 -9.91000 -9.90717 -9.90492 -9.89773 -0.97487 -0.93566 -0.83711 -0.78805 -0.78018 -0.72328 -0.70484 -0.68516 -0.67925 -0.67497 -0.64788 -0.62428 -0.57705 -0.56316 -0.55286 -0.53640 -0.52696 -0.51968 -0.48612 -0.46888 -0.45288 -0.43536 -0.43169 -0.42658 -0.41373 -0.40994 -0.39974 -0.39761 -0.39112 -0.38298 -0.37779 -0.37650 -0.37300 -0.36651 -0.35113 -0.34302 -0.33198 -0.33172 -0.32277 -0.31562 -0.30869 -0.30550 -0.30456 -0.30259 -0.28602 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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 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 N 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|39 H 1S|2S 1.13233 0.85935 0.94309 0.91370 0.98675 1.25032 1.19324 0.20255 0.42508 0.37648 1.13252 0.85921 0.97277 0.85742 1.07197 1.23827 1.06718 0.27450 0.40268 0.40313 1.15918 0.83121 0.82612 0.69097 0.98426 0.97784 1.14746 0.14904 0.15367 0.43168 1.17426 0.81417 0.72250 0.68908 0.86334 0.89995 0.91291 0.09381 0.16632 0.21134 1.17439 0.81403 0.75242 0.40153 0.89689 0.82319 0.86515 -0.13783 0.04986 -0.11399 1.17432 0.81428 0.73286 0.62605 0.96563 0.76391 0.90279 0.17955 0.04588 0.16140 1.17441 0.81405 0.75216 0.54651 0.91442 0.81785 0.87633 0.13403 0.19289 0.18051 1.17439 0.81399 0.74856 0.57515 0.90565 0.82973 0.87399 0.08411 0.22661 0.17948 1.17446 0.81404 0.77572 0.30979 0.77268 0.84818 0.91126 -0.06280 0.10210 -0.00554 1.17434 0.81410 0.74833 0.55356 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0.000028832 0.000001078 0.000034573 0.000038926 0.000013271 0.000007957 -0.000022484 -0.000005782 0.000014563 0.000036670 -0.000001896 -0.000007520 0.000004560 0.000018868 -0.000019737 0.000007231 -0.000003953 0.000000917 -0.000001348 0.000000644 0.000003884 0.000011530 -0.000002151 0.000004286 -0.000001035 0.000011983 -0.000004772 0.000001224 0.000010517 -0.000002218 -0.000002029 -0.000004003 -0.000000792 0.000011734 0.000019626 0.000014059 0.000014468 -0.000024273 -0.000038126 0.000028584 0.000007637 0.000037392 0.000010726 0.000012040 0.000001129 -0.000013624 -0.000001885 0.000003124 -0.000011506 0.000001602 -0.000000144 -0.000000848 -0.000005935 -0.000001823 0.000000400 0.000001332 -0.000001166 -0.000009435 -0.000004313 0.000001105 0.000006668 -0.000006501 -0.000007290 -0.000012252 -0.000009102 0.000015654 -0.000021817 -0.000015445 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000279265 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9979.inp" -scrdir="/scratch/" chk=000279265-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279265 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000037 0.068510 0.012770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.597974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.2394250086 238 556 238 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 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.639582 0.000000 6.437288 2.330415 0.000000 5.777224 3.893025 2.522912 0.000000 4.256941 4.965832 3.060749 1.521399 0.000000 6.513487 2.868213 1.468423 1.557488 2.566733 0.000000 3.687404 5.257759 3.386115 2.563906 1.422514 3.461932 0.000000 3.764683 6.070649 4.024790 2.559885 1.416454 3.367049 2.429374 0.000000 1.404849 7.382090 5.199761 4.376248 2.855442 5.158416 2.444690 2.443635 0.000000 2.384120 6.509631 4.495748 3.863412 2.468707 4.680547 1.407933 2.815149 1.416701 0.000000 2.501283 7.194198 5.005009 3.868180 2.473308 4.617142 2.823457 1.413752 1.417391 2.452492 0.000000 1.471808 9.707020 7.439634 6.660792 5.167755 7.357843 4.903451 4.311766 2.460465 3.732047 2.899256 0.000000 2.427864 10.987930 8.730921 8.073292 6.560288 8.769363 6.109687 5.800381 3.739775 4.802698 4.394532 1.516762 0.000000 2.809522 11.338051 9.175153 8.513334 6.997771 9.315733 6.301375 6.469230 4.179588 4.921505 5.132734 2.555517 1.416200 0.000000 3.702974 12.027515 9.725603 9.159828 7.672933 9.745480 7.343500 6.774275 4.929399 6.078940 5.366077 2.534645 1.416795 2.444467 0.000000 7.602676 1.268618 1.389439 3.550971 4.286363 2.508298 4.410513 5.369479 6.413363 5.540169 6.342869 8.691614 9.920835 10.267885 10.942325 0.000000 4.200447 12.648703 10.499922 9.910930 8.397440 10.698058 7.649493 7.879536 5.580944 6.256517 6.534076 3.850025 2.452646 1.412781 2.820143 11.553724 0.000000 4.846878 13.273694 10.987785 10.473164 8.969668 11.076869 8.530898 8.133231 6.164995 7.205338 6.720495 3.838600 2.456812 2.826593 1.413008 12.160939 2.444371 0.000000 5.049899 13.563566 11.342907 10.814077 9.292898 11.512571 8.668321 8.621358 6.441071 7.284873 7.223749 4.356098 2.840214 2.452696 2.448880 12.444691 1.414354 1.413935 0.000000 7.770631 2.462723 2.458026 4.763432 5.159045 3.853722 4.910121 6.227991 6.763778 5.791879 6.959003 8.940298 10.013993 10.256787 11.019157 1.530378 11.447888 12.140458 12.341160 0.000000 6.278185 4.552254 3.443536 1.107290 2.169970 2.164524 3.409292 2.736236 4.884381 4.596544 4.124887 6.991116 8.450081 8.963910 9.486899 4.421949 10.372543 10.828609 11.231802 5.745678 0.000000 6.244181 3.640020 2.777203 1.105489 2.171899 2.173348 2.703001 3.434569 4.884286 4.096442 4.623393 7.271281 8.609794 8.887948 9.785589 3.446540 10.257649 11.046148 11.262386 4.606026 1.781229 0.000000 7.586796 2.374969 2.070765 2.194764 3.511872 1.103782 4.395726 4.328019 6.217445 5.687898 5.642095 8.428640 9.850888 10.383328 10.830034 2.539660 11.768996 12.167306 12.600317 4.051587 2.486474 2.486875 0.000000 6.421118 3.681664 2.114171 2.191325 2.827983 1.107618 3.904584 3.151398 5.110631 4.923899 4.352088 7.076882 8.522364 9.223621 9.374539 3.259377 10.605592 10.739710 11.302546 4.482656 2.494036 3.089093 1.794576 0.000000 4.550108 4.768615 3.258608 2.767660 2.180255 3.573557 1.096656 3.425891 3.434360 2.166557 3.919966 5.862541 6.967760 7.005772 8.241673 3.979262 8.295540 9.365358 9.392849 4.373993 3.723454 2.483440 4.346161 4.270940 0.000000 4.660556 6.257818 4.363413 2.764305 2.175806 3.406238 3.427855 1.097350 3.432470 3.912435 2.167636 4.961623 6.476919 7.273253 7.316877 5.704920 8.670752 8.708253 9.313721 6.729490 2.551564 3.770455 4.222541 2.954280 4.338600 0.000000 2.561324 7.005763 5.121293 4.750786 3.466336 5.518042 2.188475 3.909476 2.166024 1.094504 3.435291 4.029205 4.798401 4.630147 6.124037 5.994608 5.852257 7.096610 6.984452 6.003428 5.550378 4.809898 6.489994 5.849400 2.515446 5.006678 0.000000 2.796461 8.076338 5.874436 4.729870 3.453460 5.392407 3.917181 2.170651 2.194752 3.452703 1.093928 2.599618 4.100459 5.068706 4.854267 7.243443 6.415107 6.248090 6.921039 7.880048 4.818651 5.566570 6.385725 4.950877 5.013685 2.479064 4.348407 0.000000 5.647164 3.232024 1.022111 2.882076 2.882295 2.147374 2.950214 3.730682 4.505224 3.827208 4.467675 6.670749 7.900327 8.339488 8.877154 2.087727 9.636294 10.109268 10.455408 2.573329 3.875866 3.234802 2.990601 2.502626 2.958608 4.245392 4.399543 5.344508 0.000000 2.110776 9.912970 7.698508 6.562837 5.123262 7.413205 5.044072 4.144759 2.710624 4.024918 2.800504 1.111886 2.173248 3.080365 3.055087 8.992660 4.333156 4.315233 4.835957 9.405331 6.730265 7.183666 8.435864 7.126210 6.041902 4.664111 4.463374 2.323873 7.037503 0.000000 2.125294 9.533599 7.217677 6.642158 5.212681 7.134790 5.130851 4.225475 2.772365 4.097885 2.868039 1.109568 2.172090 3.424010 2.682320 8.501355 4.596766 4.077851 4.862671 8.758879 6.961647 7.376224 8.210259 6.708513 6.135983 4.742289 4.528632 2.368166 6.433461 1.798728 0.000000 2.464693 10.681974 8.606601 7.886402 6.397658 8.771746 5.573725 6.050481 3.703413 4.205172 4.821450 2.755195 2.169833 1.094055 3.431828 9.643601 2.184359 3.920525 3.447565 9.636106 8.378693 8.153039 9.812542 8.798502 6.186923 6.941088 3.799151 4.972125 7.807357 3.196370 3.745342 0.000000 4.063285 11.959740 9.634412 9.094913 7.662723 9.579075 7.516535 6.630575 5.096880 6.359460 5.267591 2.736356 2.182233 3.440734 1.097601 10.895037 3.917685 2.175725 3.440611 11.043435 9.357925 9.822013 10.649256 9.092140 8.481364 7.035886 6.564958 4.591614 8.811774 3.165302 2.467745 4.339292 0.000000 4.840079 13.041873 10.977513 10.392431 8.903025 11.234098 8.032107 8.521737 6.168699 6.650069 7.235035 4.728534 3.443115 2.175237 3.916016 11.957575 1.095897 3.438300 2.179091 11.786948 10.892467 10.634837 12.285583 11.235284 8.565440 9.372126 6.099867 7.228557 10.124008 5.170316 5.550802 2.514645 5.013537 0.000000 5.814023 14.100359 11.793252 11.328036 9.843126 11.866222 9.477881 8.933078 7.086622 8.179256 7.530210 4.710061 3.447043 3.922317 2.176715 12.981393 3.439333 1.095745 2.180360 12.957998 11.652536 11.954553 12.954426 11.456772 10.340037 9.431274 8.113426 6.961256 10.910619 5.141940 4.773358 5.016206 2.500515 4.346574 0.000000 6.113527 14.583117 12.377150 11.883696 10.362355 12.582150 9.697039 9.712564 7.510416 8.303646 8.317166 5.451729 3.935928 3.445733 3.442551 13.451725 2.182145 2.181029 1.095715 13.291881 12.311947 12.307815 13.670709 12.382247 10.384377 10.408626 7.938768 8.012974 11.476665 5.907679 5.938134 4.354676 4.345603 2.513028 2.514125 0.000000 8.824388 2.574609 3.372077 5.583737 6.127189 4.652041 5.876549 7.247860 7.822165 6.795903 8.026583 10.019884 11.073767 11.269969 12.090057 2.152368 12.438370 13.190841 13.355619 1.099486 6.513208 5.300999 4.632255 5.331310 5.235549 7.712932 6.949826 8.957600 3.638844 10.481014 9.853916 10.619896 12.129454 12.733870 14.013080 14.289004 0.000000 7.705523 3.195676 2.754478 5.228193 5.460095 4.170412 5.255457 6.339926 6.786410 5.969636 6.956229 8.783271 9.821187 10.152646 10.720454 2.188542 11.312498 11.830079 12.106636 1.105440 6.194265 5.277827 4.485278 4.548686 4.904189 6.813674 6.195543 7.791037 2.620635 9.331228 8.486552 9.631432 10.682401 11.712118 12.585763 13.046262 1.794071 0.000000 7.174199 3.176569 2.777828 4.755699 4.920076 4.173955 4.380658 6.056505 6.250351 5.148992 6.650143 8.438390 9.426054 9.541132 10.496443 2.186871 10.694129 11.559323 11.653277 1.105883 5.818089 4.490219 4.538861 4.876677 3.727802 6.714327 5.202585 7.629556 2.634436 8.935030 8.369424 8.863657 10.622139 10.960602 12.421976 12.578146 1.793338 1.788947 0.000000 C17H19NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,7,8,10,11,4,6,12,16,5,13,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1;s7s9;s8s9;s1;s12;s13;s13;s2s3;s14;s15;s17s18;s16;s4;s4;s6;s6;s7;s8;s10;s11;s3;s12;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9702840 0.0968014 0.0930781 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= 12561 NPrTT= 64023 LenC2= 10024 LenP2D= 31533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.924216259684 -862.907960853018 0.016255406666 -863.135804204322 -0.227843351305 -863.064510776613 0.071293427710 -863.256886869304 -0.192376092691 -863.277539876268 -0.020653006964 -863.279511520813 -0.001971644544 -863.279874215010 -0.000362694198 -863.279893652246 -0.000019437236 -863.279899269081 -0.000005616835 -863.280015308610 -0.000116039529 -863.280015511281 -0.000000202671 -863.280015468629 0.000000042653 -863.280015649139 -0.000000180511 -863.280015664247 -0.000000015108 -863.280015665031 -0.000000000784 -863.280015665154 -0.000000000123 -863.280015665149 0.000000000004 -863.280015665 18 8.588811764197e+02 -4.724113146994e+03 1.644712529900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296876. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.67D+02 8.81D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.36D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.61D-01 6.17D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D-04 8.79D-04. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.19D-08 9.97D-06. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.63D-12 8.50D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 8.16D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.023 -19.040 161.390 18.795 28.242 141.526 464.197 -49.776 297.772 50.499 87.347 268.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2741.200S 2018-03-22T23:48:28.000+01:00 -18.79800 -18.72324 -14.01905 -9.99517 -9.97055 -9.96683 -9.93178 -9.92373 -9.91600 -9.91450 -9.91386 -9.91291 -9.91250 -9.91209 -9.91053 -9.91021 -9.91000 -9.90717 -9.90492 -9.89773 -0.97487 -0.93567 -0.83711 -0.78805 -0.78018 -0.72328 -0.70484 -0.68516 -0.67925 -0.67497 -0.64788 -0.62428 -0.57705 -0.56316 -0.55287 -0.53640 -0.52696 -0.51967 -0.48611 -0.46889 -0.45288 -0.43536 -0.43169 -0.42658 -0.41373 -0.40994 -0.39974 -0.39762 -0.39112 -0.38297 -0.37779 -0.37650 -0.37300 -0.36651 -0.35113 -0.34302 -0.33198 -0.33172 -0.32277 -0.31562 -0.30869 -0.30550 -0.30456 -0.30259 -0.28602 -0.27774 -0.23552 -0.23051 -0.22542 -0.21121 -0.19706 -0.19272 -0.04892 -0.04303 -0.04242 -0.03327 -0.01381 0.04587 0.05793 0.08045 0.08372 0.09120 0.09290 0.09833 0.10231 0.10880 0.11304 0.12330 0.12804 0.13571 0.14015 0.14112 0.14455 0.15087 0.15525 0.15812 0.15898 0.16110 0.16988 0.17659 0.18146 0.18503 0.18749 0.18999 0.20708 0.21085 0.21944 0.23021 0.24093 0.24371 0.24862 0.25217 0.25564 0.26464 0.26829 0.27790 0.28348 0.29037 0.29436 0.30245 0.30403 0.30885 0.31723 0.32743 0.33258 0.33667 0.34048 0.35045 0.35456 0.35848 0.35972 0.36402 0.36909 0.37419 0.38188 0.38536 0.39118 0.39170 0.40009 0.40470 0.40495 0.41543 0.41970 0.42196 0.42637 0.43030 0.43465 0.43971 0.46431 0.46783 0.46867 0.47569 0.49106 0.49436 0.51429 0.52502 0.53166 0.55741 0.58691 0.59578 0.60338 0.61043 0.61414 0.61929 0.62345 0.64139 0.65436 0.66379 0.66734 0.67506 0.70836 0.72777 0.74834 0.75675 0.78323 0.81072 0.82150 0.84991 0.85844 0.86583 0.88696 0.89928 0.90161 0.90795 0.92269 0.92840 0.94878 0.96382 0.96781 0.98050 1.00968 1.02104 1.04053 1.04321 1.05432 1.05902 1.07376 1.08174 1.10885 1.11755 1.12577 1.14187 1.14817 1.15711 1.16691 1.18092 1.23505 1.25463 1.26939 1.30933 1.31925 1.33934 1.34784 1.44366 1.47396 1.48919 1.65448 1.80703 22.29226 22.33051 22.39901 22.51335 22.51581 22.55028 22.56597 22.57155 22.59703 22.61391 22.63316 22.65370 22.66476 22.67499 22.70783 22.77104 22.77977 31.46872 41.55224 41.56358 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282858 -0.279638 -0.351443 -0.547843 0.474502 -0.366487 -0.403219 -0.411569 0.360172 -0.386265 -0.344755 -0.412544 0.423253 -0.384715 -0.419786 0.232752 -0.218464 -0.223502 -0.239440 -0.779288 0.213292 0.225873 0.261022 0.219825 0.246726 0.232195 0.250501 0.248559 0.319378 0.223525 0.220338 0.261298 0.228163 0.227164 0.227358 0.229581 0.262456 0.232901 0.230985 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 N C C C C C C C C C C C C C C C C C -0.282858 -0.279638 -0.032065 -0.108678 0.474502 0.114359 -0.156493 -0.179374 0.360172 -0.135765 -0.096196 0.031318 0.423253 -0.123417 -0.191623 0.232752 0.008701 0.003856 -0.009859 -0.052946 0.00000 -1.80126778e+00 -2.59521017e-01 -5.58428776e-01 2.91022695e+02 -1.90401417e+01 1.61389746e+02 1.87949359e+01 2.82424640e+01 1.41526273e+02 -96.2971 -13.2058 -2.3905 -0.0008 -0.0005 0.0005 3.3639 14.4778 16.8119 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 -96.2964 13.3153 14.6672 21.5160 33.5391 37.9271 61.9454 83.3574 96.1627 116.8931 160.5575 196.1271 225.7123 261.0385 280.5607 314.8414 355.3670 402.0626 412.5634 415.7790 439.7582 453.1410 484.9900 489.7185 547.1782 570.7957 589.8792 597.5502 607.6935 617.3493 633.9320 701.6063 718.8242 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