Gaussian 09 GINC-KIMIK2026 CBGUSER 000052965 EM64L-G09RevD.01 18-May-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 234.18799999999987 0 1 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31949.inp" -scrdir="/scratch/" chk=000052965.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 000052965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 19 4 6 10 4 7 8 20 21 6 7 22 23 24 25 9 11 12 13 26 27 28 29 13 30 14 15 31 16 32 17 33 18 18 34 35 36 37 38 1.3611 1.4267 1.4736 1.468 1.4624 1.5115 1.4054 1.4016 1.0985 1.0956 1.5321 1.5066 1.0975 1.0965 1.0969 1.0986 1.4009 1.3946 1.4516 1.3946 1.0869 1.0956 1.0957 1.096 1.3931 1.0877 1.3923 1.3924 1.0861 1.3948 1.0878 1.3948 1.0875 1.3949 1.395 1.0862 1.0845 1.0952 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 16 4 4 6 4 4 7 2 2 2 3 3 20 6 6 6 7 7 22 2 2 2 5 5 24 3 3 5 3 3 11 7 7 13 2 2 2 27 27 28 8 8 13 8 8 14 9 9 11 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 7 8 8 3 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 5 9 9 11 12 12 13 26 26 27 28 29 28 29 29 13 30 30 14 15 15 11 31 31 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 36 37 38 37 38 38 117.074 110.2084 110.385 110.7935 120.5164 119.903 119.5093 113.3166 110.4937 106.8313 108.0661 109.65 108.3841 112.847 109.4589 108.7731 108.0552 109.8166 107.765 109.8666 110.6203 110.8159 108.0637 110.2266 107.1767 120.2282 119.662 120.0476 120.3886 121.9326 117.6768 120.3427 120.3228 119.3345 110.4904 110.5718 112.2623 106.6213 108.3158 108.38 120.0418 121.1101 118.848 119.837 119.8037 120.3593 120.0347 119.956 120.0093 119.8237 120.7262 119.4501 119.8251 121.0713 119.1036 120.0234 119.9797 119.9968 119.9914 119.9489 120.0597 120.0038 123.8569 116.1394 111.551 107.1733 111.5589 106.9658 112.2779 106.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 19 19 16 16 16 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 3 3 5 5 3 3 12 12 3 3 11 11 7 7 26 26 8 8 30 30 8 8 15 15 8 8 14 14 12 12 32 32 12 12 33 33 1 1 14 14 15 15 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 36 37 38 3 20 21 3 20 21 5 24 25 5 24 25 27 28 29 27 28 29 2 20 21 2 20 21 5 9 5 9 11 12 11 12 2 24 25 2 24 25 2 24 25 3 9 3 9 3 9 13 26 13 26 13 30 13 30 14 15 14 15 11 31 11 31 9 31 9 31 16 32 16 32 17 33 17 33 1 18 1 18 18 34 18 34 17 35 17 35 16 35 16 35 179.9232 0.0006 -63.219 -179.9901 63.2433 51.4721 -69.9678 172.3329 174.1792 52.7392 -64.96 -65.9407 174.8352 56.1091 171.5923 52.3682 -66.3579 176.889 59.0871 -62.0816 -60.7468 -178.5487 60.2825 -20.5897 102.2032 -139.845 162.4947 -74.7125 43.2393 4.1534 -178.7134 -178.9189 -1.7856 178.2776 -1.2029 1.3308 -178.1498 48.1114 168.89 -74.2883 -72.2567 48.5219 165.3436 170.2353 -68.9861 47.8356 -17.793 165.0848 103.3757 -73.7465 -139.3284 43.5494 1.2484 -178.7461 178.387 -1.6076 -0.3196 179.8229 179.1825 -0.6749 -90.5909 89.4928 89.9151 -90.0012 -0.2345 179.7312 179.7601 -0.2742 -0.2346 179.7998 179.6261 -0.3396 -179.9219 0.1258 -0.0061 -179.9584 179.9223 -0.1186 0.0065 179.9655 -179.919 0.0036 0.0339 179.9565 -0.0044 179.9873 -179.9643 0.0275 179.9211 -0.0602 -0.0015 -179.9828 0.002 179.9847 -179.9898 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10450 LenP2D= 33847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.98D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00597 0.00840 0.00875 0.01269 0.01289 0.01413 0.01621 0.01841 0.01925 0.02003 0.02117 0.02137 0.02152 0.02155 0.02157 0.02158 0.02167 0.02169 0.02171 0.02181 0.02184 0.02224 0.02334 0.02568 0.03333 0.04423 0.04634 0.05516 0.06007 0.06563 0.07082 0.07440 0.08239 0.08779 0.09244 0.09491 0.10089 0.10173 0.10699 0.12050 0.14494 0.14630 0.15441 0.15868 0.15967 0.15982 0.16000 0.16000 0.16003 0.16017 0.16039 0.16054 0.16087 0.16226 0.17265 0.20057 0.20810 0.21986 0.22124 0.23418 0.23477 0.23738 0.24527 0.24636 0.25103 0.27651 0.28130 0.28887 0.30355 0.32203 0.32899 0.33859 0.33903 0.33962 0.34020 0.34067 0.34078 0.34124 0.34166 0.34181 0.34207 0.34222 0.34359 0.34447 0.35073 0.35127 0.35186 0.35255 0.35275 0.35321 0.35666 0.36153 0.37969 0.39152 0.41006 0.42381 0.43623 0.43967 0.45232 0.46110 0.46196 0.46635 0.46693 0.47058 0.48409 0.51641 0.55034 RFO step: Lambda=-1.71499600D-08. 1 2 0.00111843 0.00000047 0.00000059 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.65605 2.76648 2.79514 2.79682 2.78565 2.88575 2.68702 2.70331 2.12490 2.08951 2.90471 2.87924 2.09320 2.09312 2.08894 2.12116 2.67746 2.68175 2.83563 2.66190 2.07373 2.08701 2.08802 2.11820 2.66529 2.07050 2.67347 2.69180 2.07029 2.67615 2.06851 2.66216 2.06849 2.67654 2.67380 2.07110 2.06723 2.09332 2.07858 2.09333 2.05061 1.93485 1.94410 1.97292 2.09025 2.10659 2.08616 1.97281 1.92284 1.89720 1.90027 1.91483 1.85204 1.96402 1.88992 1.92095 1.89772 1.91983 1.86853 1.90455 1.89746 1.94411 1.92091 1.92266 1.87387 2.11014 2.09259 2.07987 2.08311 2.14358 2.05634 2.10826 2.07902 2.09588 1.91460 1.91408 1.97805 1.88606 1.88672 1.88188 2.11166 2.07450 2.09678 2.08283 2.12908 2.07031 2.08441 2.10183 2.09693 2.10901 2.10637 2.06765 2.09883 2.09168 2.09212 2.00795 2.17253 2.10271 2.11554 2.08792 2.07969 2.06995 2.12033 2.09291 1.94447 1.83473 1.94399 1.91397 1.91115 1.91413 -3.13822 0.00389 -1.07061 3.14074 1.06896 0.90384 -1.22641 3.03426 3.11695 0.98669 -1.03582 -1.17623 3.01166 0.95029 2.90985 0.81455 -1.24681 3.07902 1.01017 -1.09371 -1.01202 -3.08088 1.09842 -0.32311 1.81974 -2.44361 2.79758 -1.34275 0.67708 0.02454 3.12913 -3.09640 0.00819 -3.11275 0.00943 0.00799 3.13017 0.83882 2.91961 -1.30062 -1.25931 0.82149 2.88444 2.98678 -1.21561 0.84735 -0.28538 2.89295 1.80824 -1.29662 -2.43398 0.74435 -0.01559 3.13457 3.08965 -0.04338 -0.01731 -3.13549 -3.14046 0.02455 -2.20396 0.98581 0.91851 -2.17491 0.00644 -3.14037 3.13939 -0.00742 0.01016 -3.12624 3.12803 -0.00836 -3.10274 0.05853 -0.00769 -3.12961 3.09758 -0.00820 0.00383 -3.10195 -3.13601 0.00509 -0.01366 3.12744 0.00270 -3.12970 3.10847 -0.02392 -3.14066 -0.00212 0.00147 3.14001 -0.00534 3.13925 3.12709 -0.01150 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00005 0.00006 0.00005 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00009 0.00000 -0.00006 -0.00008 0.00009 -0.00001 -0.00003 -0.00006 0.00003 0.00000 0.00004 0.00002 0.00007 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00007 0.00000 0.00001 0.00001 0.00005 0.00001 -0.00007 -0.00001 0.00007 -0.00006 0.00000 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0.00000 -0.00008 -0.00001 -0.00003 0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00010 0.00005 0.00003 -0.00002 0.00001 0.00006 -0.00002 0.00003 -0.00007 0.00000 -0.00005 -0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00011 -0.00005 0.00001 0.00001 0.00003 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00005 0.00009 -0.00002 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00009 -0.00007 -0.00001 0.00004 -0.00002 0.00007 0.00007 -0.00001 -0.00006 -0.00003 -0.00004 0.00001 0.00004 -0.00004 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00006 -0.00008 0.00002 -0.00003 -0.00001 -0.00003 0.00005 0.00000 0.00034 0.00049 -0.00034 -0.00030 -0.00027 0.00023 0.00035 0.00031 0.00015 0.00027 0.00023 0.00000 -0.00002 -0.00004 0.00010 0.00009 0.00006 0.00034 0.00034 0.00034 0.00022 0.00021 0.00022 -0.00038 -0.00051 -0.00052 -0.00031 -0.00044 -0.00045 0.00027 0.00014 0.00020 0.00007 -0.00013 -0.00013 -0.00006 -0.00007 -0.00009 0.00002 -0.00006 -0.00006 0.00004 -0.00004 -0.00007 0.00004 -0.00004 -0.00001 0.00012 -0.00001 0.00012 0.00001 0.00014 -0.00003 -0.00009 -0.00015 -0.00022 0.00001 0.00000 0.00001 0.00000 -0.00025 -0.00038 -0.00025 -0.00038 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 -0.00010 -0.00002 0.00002 0.00010 0.00010 0.00016 -0.00003 0.00003 0.00012 -0.00002 0.00004 -0.00010 0.00003 -0.00006 -0.00003 -0.00012 -0.00013 -0.00003 0.00002 0.00013 -0.00003 -0.00013 0.00006 -0.00004 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00017 -0.00004 -0.00006 -0.00009 0.00008 0.00001 -0.00005 -0.00012 0.00014 -0.00005 0.00005 0.00003 0.00010 0.00005 -0.00008 -0.00007 0.00000 0.00000 0.00008 0.00010 -0.00008 -0.00005 -0.00004 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00016 -0.00013 -0.00002 0.00004 -0.00002 0.00005 0.00006 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00037 0.00045 -0.00036 -0.00032 -0.00031 0.00065 0.00084 0.00079 0.00041 0.00060 0.00055 0.00000 -0.00004 -0.00005 0.00023 0.00019 0.00018 0.00037 0.00036 0.00035 0.00006 0.00006 0.00005 -0.00083 -0.00106 -0.00102 -0.00075 -0.00097 -0.00094 0.00032 0.00012 0.00023 0.00004 -0.00014 -0.00021 -0.00006 -0.00013 -0.00044 -0.00030 -0.00036 -0.00044 -0.00029 -0.00036 -0.00042 -0.00028 -0.00034 0.00033 0.00052 0.00040 0.00059 0.00036 0.00055 0.00000 -0.00003 -0.00019 -0.00022 0.00003 -0.00002 0.00010 0.00005 -0.00127 -0.00120 -0.00134 -0.00128 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00006 0.00004 0.00005 0.00008 -0.00002 0.00002 -0.00002 -0.00004 0.00005 0.00003 0.00004 -0.00003 0.00001 -0.00007 -0.00003 -0.00009 -0.00001 -0.00007 -0.00003 0.00002 0.00005 0.00010 -0.00002 -0.00007 0.00004 -0.00001 2.65601 2.76651 2.79513 2.79681 2.78565 2.88579 2.68702 2.70332 2.12494 2.08948 2.90473 2.87924 2.09319 2.09312 2.08895 2.12119 2.67744 2.68177 2.83560 2.66190 2.07373 2.08702 2.08803 2.11821 2.66528 2.07050 2.67346 2.69182 2.07029 2.67615 2.06852 2.66215 2.06849 2.67651 2.67382 2.07110 2.06724 2.09331 2.07858 2.09333 2.05056 1.93468 1.94407 1.97286 2.09016 2.10667 2.08617 1.97276 1.92272 1.89734 1.90022 1.91489 1.85207 1.96411 1.88997 1.92088 1.89765 1.91983 1.86853 1.90464 1.89756 1.94402 1.92085 1.92262 1.87386 2.11016 2.09261 2.07982 2.08307 2.14374 2.05621 2.10824 2.07906 2.09585 1.91464 1.91414 1.97802 1.88601 1.88670 1.88187 2.11169 2.07452 2.09674 2.08273 2.12917 2.07030 2.08441 2.10183 2.09693 2.10903 2.10632 2.06767 2.09881 2.09173 2.09209 2.00796 2.17254 2.10269 2.11555 2.08794 2.07966 2.06996 2.12038 2.09284 1.94447 1.83470 1.94397 1.91396 1.91121 1.91414 -3.13785 0.00433 -1.07097 3.14041 1.06865 0.90449 -1.22558 3.03505 3.11736 0.98729 -1.03528 -1.17623 3.01162 0.95024 2.91008 0.81474 -1.24663 3.07939 1.01053 -1.09337 -1.01196 -3.08082 1.09847 -0.32394 1.81869 -2.44463 2.79683 -1.34372 0.67614 0.02485 3.12925 -3.09616 0.00823 -3.11289 0.00922 0.00793 3.13004 0.83838 2.91931 -1.30098 -1.25974 0.82119 2.88408 2.98636 -1.21589 0.84700 -0.28505 2.89347 1.80864 -1.29603 -2.43362 0.74490 -0.01559 3.13454 3.08946 -0.04360 -0.01728 -3.13551 -3.14037 0.02460 -2.20523 0.98461 0.91716 -2.17619 0.00641 -3.14038 3.13939 -0.00740 0.01017 -3.12624 3.12809 -0.00831 -3.10269 0.05861 -0.00771 -3.12960 3.09756 -0.00824 0.00388 -3.10192 -3.13597 0.00506 -0.01365 3.12738 0.00267 -3.12979 3.10846 -0.02399 -3.14069 -0.00210 0.00152 3.14011 -0.00537 3.13918 3.12713 -0.01151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.005430 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.458994e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 19 4 6 10 4 7 8 20 21 6 7 22 23 24 25 9 11 12 13 26 27 28 29 13 30 14 15 31 16 32 17 33 18 18 34 35 36 37 38 1.4055 1.464 1.4791 1.48 1.4741 1.5271 1.4219 1.4305 1.1244 1.1057 1.5371 1.5236 1.1077 1.1076 1.1054 1.1225 1.4168 1.4191 1.5006 1.4086 1.0974 1.1044 1.1049 1.1209 1.4104 1.0957 1.4147 1.4244 1.0956 1.4162 1.0946 1.4088 1.0946 1.4164 1.4149 1.096 1.0939 1.1077 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 16 4 4 6 4 4 7 2 2 2 3 3 20 6 6 6 7 7 22 2 2 2 5 5 24 3 3 5 3 3 11 7 7 13 2 2 2 27 27 28 8 8 13 8 8 14 9 9 11 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 7 8 8 3 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 5 9 9 11 12 12 13 26 26 27 28 29 28 29 29 13 30 30 14 15 15 11 31 31 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 36 37 38 37 38 38 117.4911 110.8587 111.389 113.04 119.7625 120.6985 119.5283 113.0337 110.1703 108.7016 108.8774 109.7118 106.1139 112.5298 108.2847 110.0624 108.7315 109.9979 107.0589 109.1228 108.7167 111.389 110.0599 110.1602 107.3648 120.9024 119.8967 119.1675 119.3535 122.8179 117.8197 120.7942 119.1192 120.0848 109.6984 109.6687 113.3338 108.0635 108.101 107.8238 120.9893 118.8601 120.1369 119.3371 121.9871 118.6198 119.428 120.4262 120.1452 120.8372 120.6861 118.4674 120.2543 119.8443 119.8697 115.0471 124.4766 120.4763 121.2116 119.6289 119.1574 118.5992 121.4857 119.9149 111.4099 105.122 111.3823 109.6626 109.5011 109.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 19 19 16 16 16 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 3 3 5 5 3 3 12 12 3 3 11 11 7 7 26 26 8 8 30 30 8 8 15 15 8 8 14 14 12 12 32 32 12 12 33 33 1 1 14 14 15 15 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 36 37 38 3 20 21 3 20 21 5 24 25 5 24 25 27 28 29 27 28 29 2 20 21 2 20 21 5 9 5 9 11 12 11 12 2 24 25 2 24 25 2 24 25 3 9 3 9 3 9 13 26 13 26 13 30 13 30 14 15 14 15 11 31 11 31 9 31 9 31 16 32 16 32 17 33 17 33 1 18 1 18 18 34 18 34 17 35 17 35 16 35 16 -179.8067 0.2226 -61.3412 179.9511 61.2468 51.7863 -70.2682 173.8502 178.5878 56.5333 -59.3483 -67.393 172.5554 54.4478 166.722 46.6704 -71.4372 176.415 57.8785 -62.6652 -57.9847 -176.5212 62.9351 -18.5128 104.2637 -140.0086 160.2894 -76.9341 38.7936 1.4059 179.2858 -177.4104 0.4695 -178.3475 0.5405 0.4575 179.3455 48.0606 167.2811 -74.5202 -72.1529 47.0677 165.2663 171.1301 -69.6493 48.5493 -16.3509 165.7539 103.6043 -74.2908 -139.4565 42.6483 -0.8931 179.5975 177.0236 -2.4858 -0.992 -179.6503 -179.9353 1.4064 -126.2775 56.4827 52.6265 -124.6133 0.369 -179.9299 179.8737 -0.4252 0.5818 -179.1201 179.2231 -0.4789 -177.7737 3.3533 -0.4406 -179.3136 177.4784 -0.47 0.2195 -177.7289 -179.6801 0.2919 -0.7826 179.1893 0.1545 -179.3183 178.1024 -1.3704 -179.9466 -0.1217 0.0843 179.9092 -0.3062 179.8661 179.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13221 0.85947 0.93935 0.87960 1.02046 1.27534 1.17873 0.15956 0.43203 0.36468 1.15940 0.83084 0.83479 0.74613 0.90114 0.90121 1.21445 0.03995 0.04406 0.38731 1.17432 0.81366 0.75167 0.42205 0.92239 0.90367 0.78664 -0.01103 -0.00304 0.19812 1.17425 0.81400 0.72887 0.66610 0.87582 0.86858 0.92821 0.14028 0.09573 0.20894 1.17420 0.81412 0.72449 0.63564 0.89828 0.87733 0.92655 0.17923 0.10146 0.20574 1.17430 0.81417 0.73139 0.62288 0.83792 0.89849 0.91388 0.08957 0.11758 0.21312 1.17434 0.81378 0.75388 0.39155 0.91047 0.92316 0.77195 -0.10755 -0.12542 0.19177 1.17425 0.81371 0.75297 0.41671 0.91927 0.93515 0.79515 -0.14136 -0.09976 0.21540 1.17433 0.81399 0.75012 0.55187 0.93585 0.92436 0.77905 0.18932 0.05424 0.24865 1.17424 0.81426 0.73653 0.67251 0.95200 0.81670 0.93303 0.23559 0.10302 0.20630 1.17434 0.81396 0.75216 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0.26009 -1.2293 1.1651 -1.6933 2.3950 -87.9864 -107.7069 -114.5893 -3.9400 0.7230 -2.3055 15.4411 -4.2794 -11.1617 -3.9400 0.7230 -2.3055 -88.7784 -27.1618 -12.4722 10.2538 22.5180 3.9645 -10.1926 -7.5412 6.0571 -8.9449 -4537.8734 -1754.1361 -600.6292 -176.9925 -33.6908 -24.8390 -1.5273 35.9595 13.7406 -1166.6067 -1012.0058 -450.8035 5.2935 -2.7774 -12.5566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.489499 0.000000 6.013618 2.507452 0.000000 6.261900 1.479125 1.527071 0.000000 8.449832 2.458385 2.562922 2.962690 0.000000 8.584373 1.480013 2.874342 2.436634 1.537109 0.000000 7.191729 2.845240 1.421909 2.551376 1.523630 2.545365 0.000000 4.893113 3.816028 1.430531 2.570768 3.869705 4.299749 2.464397 0.000000 7.419235 4.249251 2.457157 3.853869 2.536357 3.848247 1.416848 2.833227 0.000000 8.056761 1.474101 3.814412 2.439497 3.786836 2.463965 4.302271 4.990653 5.713664 0.000000 5.245199 4.941874 2.459801 3.865839 4.349442 5.165027 2.826989 1.419123 2.434282 6.241027 0.000000 3.698429 4.446964 2.573877 3.023858 5.136224 5.245803 3.861571 1.500550 4.332452 5.298270 2.500632 0.000000 6.561738 5.124468 2.846884 4.373751 3.840204 4.993608 2.456659 2.462575 1.408616 6.550927 1.410411 3.811802 0.000000 2.380409 5.443052 3.679124 4.132921 6.165905 6.373768 4.862465 2.516614 5.150258 6.241042 3.061665 1.414740 4.413986 0.000000 4.225001 4.650478 3.237955 3.190126 5.678959 5.456805 4.588109 2.558359 5.250224 5.204030 3.642649 1.424438 4.876531 2.441528 0.000000 1.405519 6.415900 4.917366 5.095431 7.432530 7.467499 6.188298 3.826097 6.543670 6.979526 4.404791 2.461907 5.786817 1.416159 2.823188 0.000000 3.756646 5.755397 4.588991 4.361230 7.027559 6.697827 5.967310 3.843794 6.613391 6.069290 4.815789 2.456766 6.136449 2.811991 1.408753 2.434472 0.000000 2.497069 6.562995 5.301326 5.202827 7.819932 7.620757 6.669491 4.359356 7.187076 6.913108 5.145910 2.859723 6.541006 2.458904 2.460161 1.416365 1.414915 0.000000 1.463960 8.631700 7.315024 7.405796 9.778463 9.792525 8.555267 6.227466 8.838077 9.033339 6.635286 4.912934 7.979098 3.721798 5.132729 2.453224 4.299403 2.886041 0.000000 6.573887 2.144568 2.169666 1.124447 3.540245 2.787744 3.169505 2.987307 4.410527 2.679846 4.287386 3.209558 4.867631 4.481395 2.893852 5.282565 4.021670 5.105903 7.607585 0.000000 5.471032 2.111691 2.166472 1.105721 3.892718 3.385644 3.371414 2.742139 4.555311 2.671703 4.113415 2.718706 4.857526 3.569646 2.907752 4.371173 3.845780 4.499361 6.550023 1.782460 0.000000 8.667945 2.788271 3.162445 3.521533 1.107672 2.158239 2.152285 4.392319 2.921038 4.046341 4.791457 5.645661 4.206800 6.494242 6.344600 7.779220 7.648278 8.301643 10.020624 4.305005 4.256946 0.000000 9.332035 3.417889 3.381264 3.890626 1.107629 2.181202 2.168542 4.576513 2.728196 4.626168 4.847405 5.914193 4.104744 7.000661 6.399797 8.288597 7.781383 8.644024 10.672772 4.269726 4.893196 1.781462 0.000000 9.510914 2.112431 3.931074 3.384161 2.179516 1.105421 3.487137 5.361391 4.693755 2.608303 6.197634 6.286387 5.930578 7.362246 6.480846 8.431640 7.670700 8.580214 10.700949 3.727564 4.207887 2.412757 2.584949 0.000000 8.842723 2.159190 3.133189 2.675842 2.193609 1.122470 2.930566 4.456367 4.154682 2.848236 5.333441 5.323908 5.218156 6.592347 5.295599 7.621879 6.529416 7.606835 9.999319 2.559425 3.718111 3.085394 2.459555 1.795143 0.000000 8.452569 4.864354 3.446075 4.723815 2.719399 4.198988 2.173684 3.930569 1.097368 6.314598 3.431465 5.429775 2.176729 6.219226 6.324892 7.620347 7.697729 8.283657 9.884457 5.271699 5.490892 2.939150 2.545848 4.864588 4.527240 0.000000 8.997050 2.119000 4.621573 3.395349 4.026545 2.705192 4.851592 5.884437 6.228887 1.104398 7.051462 6.308440 7.205910 7.206306 6.292344 7.979754 7.164441 7.970472 9.985160 3.710113 3.662445 4.087145 4.776360 2.376684 3.230922 6.680874 0.000000 7.450128 2.119030 4.109968 2.673165 4.560984 3.412944 4.837480 5.074717 6.211930 1.104933 6.393177 5.118333 6.883358 5.874581 5.015994 6.457654 5.687840 6.382195 8.335227 2.999291 2.427010 4.717517 5.503524 3.627353 3.841742 6.913388 1.788105 0.000000 8.410689 2.176769 4.188367 2.773749 4.262595 2.806280 4.739959 5.307024 6.147854 1.120902 6.591825 5.513071 6.953335 6.583661 5.142175 7.229651 5.947469 6.957081 9.310640 2.533076 3.115343 4.743105 4.945686 2.995079 2.737881 6.763614 1.801484 1.798749 0.000000 4.732451 5.917137 3.447706 4.739698 5.445087 6.226809 3.922589 2.171492 3.429898 7.149209 1.095660 2.673787 2.177487 2.848038 3.803495 4.040660 4.751034 4.869566 6.080264 5.082787 4.829408 5.863859 5.923003 7.270292 6.354837 4.341031 8.007538 7.202886 7.469643 0.000000 7.073510 6.186731 3.942423 5.469301 4.714127 5.972981 3.450052 3.453303 2.178873 7.626221 2.177487 4.677855 1.095553 5.107994 5.761425 6.433053 6.952382 7.261963 8.479167 5.941885 5.932490 5.000149 4.822414 6.862224 6.183792 2.513539 8.247733 7.965404 8.032420 2.510697 0.000000 2.552037 5.719931 3.882371 4.555448 6.178323 6.597280 4.850258 2.734039 4.939665 6.647450 2.908455 2.186380 4.116689 1.094611 3.443261 2.163668 3.906254 3.438133 4.013050 5.103897 4.037263 6.354597 7.011941 7.547415 6.954263 5.941504 7.523120 6.300355 7.133417 2.630077 4.690285 0.000000 5.319017 4.314499 3.096081 2.920184 5.277148 4.924300 4.335410 2.782899 5.101638 4.828250 3.895612 2.186096 4.931614 3.435934 1.094600 3.917372 2.172252 3.447014 6.203689 2.286986 2.968344 6.080311 5.889855 5.944575 4.570314 6.114881 5.911265 4.834962 4.583547 4.239485 5.854948 4.355238 0.000000 4.658045 6.231802 5.318063 4.908993 7.623811 7.130247 6.674950 4.725995 7.395899 6.355223 5.728827 3.447525 6.998046 3.907910 2.170798 3.426819 1.095978 2.171221 4.958782 4.354465 4.463720 8.317462 8.326794 8.061979 6.828112 8.457103 7.449216 5.991725 6.052469 5.695153 7.824126 5.002185 2.495832 0.000000 2.792474 7.499795 6.373465 6.180489 8.873072 8.602776 7.752235 5.453204 8.280312 7.718017 6.210503 3.953559 7.612365 3.458213 3.445907 2.195733 2.177729 1.093931 2.587406 6.028403 5.426842 9.348392 9.704920 9.533962 8.565523 9.376677 8.765565 7.109371 7.712864 5.866834 8.301468 4.348823 4.341584 2.494485 0.000000 2.134059 8.474301 7.457802 7.320582 9.874498 9.726410 8.763344 6.523336 9.210464 8.699159 7.135433 5.147588 8.487214 4.094628 5.188250 2.778614 4.227008 2.872001 1.107736 7.487899 6.380583 10.108540 10.816375 10.578622 9.935700 10.273736 9.630840 7.912995 8.950141 6.716770 9.092463 4.512396 6.218532 4.756086 2.379519 0.000000 2.047729 9.381185 8.043061 8.210780 10.445534 10.547981 9.211618 6.937843 9.405276 9.823283 7.215043 5.731322 8.496791 4.427835 6.110613 3.329942 5.365094 3.958849 1.099937 8.507597 7.341280 10.601924 11.350068 11.435309 10.829424 10.413994 10.730299 9.100891 10.181085 6.603961 8.911487 4.477206 7.196048 6.055052 3.681197 1.804689 0.000000 2.133724 9.126608 7.672998 7.811590 10.203046 10.213885 8.924562 6.507435 9.156800 9.542269 6.851505 5.147140 8.224717 4.091831 5.187902 2.777528 4.226573 2.873232 1.107744 7.879218 7.037766 10.544993 11.035224 11.170646 10.310087 10.211857 10.544990 8.905544 9.711927 6.204420 8.679276 4.514231 6.208412 4.751469 2.382632 1.809265 1.804797 0.000000 0.6519090 0.2100308 0.1745021 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= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10330 LenP2D= 33316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.23D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.790786079410 -787.902196398656 -0.111410319246 -788.069639951499 -0.167443552843 -788.070484862043 -0.000844910544 -788.083803578953 -0.013318716910 -788.084530174174 -0.000726595221 -788.084559365559 -0.000029191385 -788.084570760349 -0.000011394790 -788.084525068874 0.000045691475 -788.084525118535 -0.000000049661 -788.084525390545 -0.000000272011 -788.084525505034 -0.000000114489 -788.084525522262 -0.000000017228 -788.084525523023 -0.000000000762 -788.084525523114 -0.000000000090 -788.084525523163 -0.000000000049 -788.084525523 16 7.852531447544e+02 -4.585934687112e+03 1.636394078624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83645277e-01 4.58395393e-01 -6.66196027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 0.003424955 0.000467287 0.035054081 0.003427731 -0.000027820 0.003310665 0.005233418 0.007495441 -0.002355671 0.002424584 -0.000183129 0.014082853 0.000366979 0.001656508 -0.003242178 0.004867959 -0.006029536 0.011219891 0.004626849 0.004545121 0.002814165 0.007574193 -0.007268049 0.002973534 0.004678432 -0.003345513 0.000225354 -0.001514553 0.003750244 0.010135187 -0.001737207 -0.012136884 0.000822842 -0.005802203 0.005628761 0.002272614 0.005231523 -0.010683697 0.002383072 -0.000417712 0.000822524 0.015625982 -0.000584854 -0.000067187 -0.019759905 -0.003986589 0.000543692 -0.014721903 0.001300176 -0.001045155 -0.005236037 -0.007347852 0.001543082 -0.022098654 -0.016137430 0.005886402 0.010755781 -0.004796596 0.003219455 -0.014462404 -0.007166821 0.001202825 -0.000721518 0.002997157 0.002606511 0.005422928 0.006605113 -0.003339595 -0.001540204 0.001464206 0.006556144 0.001883286 0.000604933 -0.001476848 -0.014839107 0.007126175 -0.000840067 0.000829575 0.005523347 0.002217014 0.001933598 -0.006311511 0.000636346 0.001430940 -0.000811115 0.003587570 -0.014778080 -0.006168519 -0.000459784 -0.000803522 0.001008998 -0.006730407 0.000904491 0.001362815 -0.000278781 0.004439751 0.005380028 -0.002059613 -0.002013436 -0.002691884 0.000504964 -0.005881342 -0.005950238 0.002202938 0.003571251 -0.001210746 0.004169475 -0.008286159 0.001104497 -0.000052202 0.006522803 -0.003698238 -0.003218035 -0.007874523 0.035054081 0.007128525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.101126512479 -788.101160999221 -0.000034486742 -788.101249847830 -0.000088848609 -788.101247252849 0.000002594981 -788.101251037786 -0.000003784937 -788.101250975210 0.000000062576 -788.101251080658 -0.000000105448 -788.101251082889 -0.000000002231 -788.101251082985 -0.000000000096 -788.101251083016 -0.000000000030 -788.101251083033 -0.000000000017 -788.101251083 11 7.840270119135e+02 -4.532678483369e+03 1.610518472290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790063 -13.985272 -9.962173 -9.949987 -9.916236 -9.915203 -9.914213 -9.907836 -9.907236 -9.907174 -9.906969 -9.905070 -9.904718 -9.897534 -9.897080 -9.896186 -9.894029 -9.894003 -9.892609 -0.965402 -0.841078 -0.783394 -0.764688 -0.711815 -0.693243 -0.684051 -0.675023 -0.645042 -0.629141 -0.620320 -0.573825 -0.559903 -0.550204 -0.534094 -0.512156 -0.484382 -0.474470 -0.441997 -0.433220 -0.430315 -0.423971 -0.413605 -0.411138 -0.402514 -0.394719 -0.382500 -0.377015 -0.371056 -0.369086 -0.359622 -0.349248 -0.340144 -0.333506 -0.330264 -0.324553 -0.322345 -0.319356 -0.305254 -0.294162 -0.282966 -0.277965 -0.274955 -0.270670 -0.232048 -0.205530 -0.202642 -0.190585 -0.158817 -0.049222 -0.030387 -0.022986 -0.009904 0.045553 0.075595 0.091018 0.092299 0.097422 0.098896 0.103297 0.107850 0.122246 0.125211 0.128961 0.139980 0.144666 0.153194 0.155419 0.159512 0.162201 0.164924 0.168702 0.170304 0.172550 0.177248 0.187003 0.191259 0.202402 0.205730 0.209078 0.217184 0.224606 0.225303 0.232592 0.235175 0.238088 0.244084 0.257955 0.264759 0.268788 0.281483 0.287499 0.291363 0.294348 0.302470 0.305543 0.312436 0.318148 0.328385 0.333565 0.341865 0.346582 0.351226 0.360055 0.365887 0.374694 0.377820 0.381776 0.388562 0.395328 0.399255 0.402697 0.406253 0.410122 0.414710 0.424506 0.425947 0.428034 0.432605 0.438780 0.445679 0.457266 0.461013 0.474587 0.495601 0.503734 0.507185 0.525847 0.540697 0.555348 0.557450 0.568942 0.587993 0.595405 0.602470 0.619769 0.641677 0.648342 0.650253 0.661523 0.670834 0.698608 0.715099 0.741649 0.755947 0.767576 0.789489 0.798708 0.815081 0.829544 0.851812 0.859161 0.867163 0.897046 0.899289 0.932374 0.951074 0.959982 0.965329 0.973567 1.000323 1.008230 1.026183 1.033252 1.040707 1.043531 1.050858 1.075221 1.079030 1.097503 1.117652 1.124246 1.145617 1.153553 1.176692 1.185685 1.202059 1.224164 1.231371 1.256025 1.261686 1.270141 1.295213 1.374491 1.388070 1.471441 1.490304 1.501296 1.596053 1.786039 22.297075 22.443225 22.513629 22.541516 22.551983 22.566455 22.591871 22.606074 22.639158 22.653040 22.666370 22.689645 22.708942 22.732272 22.742923 22.789001 22.823419 31.554200 41.560798 29.116535 22.049150 15.956753 15.958341 15.956573 15.958210 15.954200 15.953666 15.957397 15.953670 15.955640 15.954375 15.954703 15.953083 15.954368 15.955324 15.954228 15.954481 15.956128 2.537884 1.700517 1.512553 1.529340 1.523298 1.560782 1.623787 1.577372 1.618402 1.641585 1.547029 1.489250 1.471725 1.491608 1.528377 1.545462 1.445818 1.286713 1.132115 1.353158 1.368252 1.193564 1.204204 1.158545 1.152860 1.315518 1.314325 1.263689 1.212537 1.213069 1.296411 1.115976 1.267188 1.191614 1.203625 1.267926 1.342344 1.302448 1.454341 1.128229 1.700703 1.570010 1.775058 1.527729 1.183230 1.201538 1.271361 1.643757 1.649856 1.425541 1.451052 1.457101 1.570538 1.896215 1.167747 1.186009 1.407462 1.370304 1.389336 1.196095 1.640257 1.276640 1.339590 1.282558 1.201360 1.114418 1.331253 1.201041 1.616801 1.332031 1.292882 1.187015 1.063609 1.281503 1.130893 1.604435 1.404779 1.270214 1.275540 1.273872 1.423041 1.411217 1.340070 1.139885 1.375959 1.476834 1.442034 1.546434 1.461409 1.192721 1.679280 1.485536 1.485518 1.427302 1.610037 2.207323 1.495212 1.421457 1.365886 1.551724 1.565491 1.553606 1.810340 2.031212 1.637253 1.605904 1.701083 1.720143 1.867622 2.241469 1.973230 1.804095 2.182881 2.039154 1.698701 1.860369 1.862718 1.867319 2.099518 1.776475 1.892229 2.114096 2.254070 2.163334 1.860112 1.766828 1.951162 1.877737 2.233591 2.118704 1.721444 1.937739 1.983335 2.254148 2.253133 2.950788 2.366088 2.290756 2.891372 2.346540 2.232804 2.278085 2.173463 2.620619 2.497540 2.291096 2.496062 2.524372 2.358170 2.527617 2.577365 2.992795 2.632899 2.794207 2.746066 2.941207 3.059000 2.932204 2.956147 2.934612 2.961270 2.677595 2.874040 2.894481 2.820724 2.581981 2.633062 2.728216 2.707158 2.847913 2.632616 2.673351 2.659084 2.750220 2.665582 2.843947 2.818156 2.863061 2.661675 2.915687 2.980790 2.682901 2.802154 3.194630 2.855402 2.904883 2.922289 2.971913 3.794016 5.395604 57.409812 57.406666 57.390488 57.402372 57.404799 57.409281 57.405064 57.405659 57.403042 57.397763 57.402211 57.393022 57.398332 57.394608 57.395722 57.382870 57.387169 80.071878 105.841542 7.840270119135D+02 PT6540.100S 2017-05-18T03:12:48.000+02:00 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 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 -0.241420 -0.059284 0.041539 -0.500780 -0.537041 -0.413314 0.302073 0.218499 -0.421780 -0.644191 -0.420529 0.323285 -0.242543 -0.535093 -0.436178 0.367471 -0.240882 -0.411189 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85936 0.94547 0.90260 0.98510 1.28371 1.15939 0.16616 0.45950 0.37894 1.15940 0.83087 0.83214 0.74857 0.89658 0.89473 1.21852 0.04756 0.05092 0.39993 1.17437 0.81371 0.74863 0.46497 0.91292 0.88567 0.78602 -0.01963 -0.02063 0.19678 1.17430 0.81405 0.72733 0.68032 0.85924 0.86841 0.91882 0.12747 0.10640 0.19954 1.17424 0.81414 0.72357 0.65054 0.88681 0.88158 0.91500 0.17414 0.11470 0.18937 1.17434 0.81419 0.73017 0.63648 0.83839 0.88588 0.90308 0.10587 0.10969 0.20218 1.17438 0.81383 0.75284 0.41894 0.90029 0.90473 0.77755 -0.11833 -0.10080 0.17377 1.17434 0.81380 0.74930 0.47203 0.89822 0.90932 0.79576 -0.13715 -0.11813 0.21627 1.17437 0.81402 0.75026 0.56219 0.93052 0.90638 0.78069 0.17594 0.06851 0.24117 1.17429 0.81430 0.73496 0.68298 0.94879 0.80821 0.91880 0.23560 0.10202 0.20691 1.17438 0.81399 0.75146 0.55770 0.93387 0.90412 0.77690 0.15950 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 -0.272552 -0.079242 0.057180 -0.475878 -0.524095 -0.400279 0.302797 0.226245 -0.404056 -0.626852 -0.408997 0.335642 -0.254595 -0.544193 -0.414818 0.339981 -0.227432 -0.383574 -0.537505 0.183688 0.252963 0.234682 0.208060 0.216594 0.186156 0.232493 0.229213 0.227114 0.183728 0.251155 0.225732 0.272937 0.238451 0.222152 0.242477 0.219942 0.244709 0.219978 0.00000 -4.48345591e-01 4.68274025e-01 -5.87893866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1396 1.1902 -1.4943 2.2244 -85.6473 -108.8494 -114.5035 -3.4683 -0.7874 -5.2219 17.3528 -5.8494 -11.5035 -3.4683 -0.7874 -5.2219 -100.9679 -35.1913 -14.6715 15.3885 14.1120 7.8972 -6.2413 -4.5707 5.6338 -7.5385 -4935.2492 -1667.6169 -658.5232 -249.3534 28.1209 -135.9461 188.0189 135.8065 212.3153 -1273.4340 -1116.5572 -423.0465 51.9437 48.9133 -70.2512 0 -788.1012511 3.948E-9 1.086E-5 12.9013941,-4.3488556,-8.5525385,-2.5786041,-0.5854189,-3.8823657 C01 [X(C17H19N1O1)] -0.4483456 0.468274 -0.5878939 @ 0.000030954 0.000021105 -0.000014367 0.000009413 -0.000003405 -0.000018849 0.000008573 -0.000021823 0.000017001 -0.000000617 0.000023667 0.000019283 -0.000004790 -0.000009803 0.000007056 -0.000018136 0.000014210 0.000023321 0.000000695 -0.000010896 -0.000000475 0.000016468 0.000012358 0.000005077 -0.000001351 0.000009650 0.000003568 0.000004462 -0.000026981 0.000020621 -0.000011841 0.000006635 -0.000008633 -0.000028848 0.000000240 0.000014077 -0.000005246 -0.000000909 0.000004568 0.000015903 -0.000003959 -0.000011582 0.000003268 0.000003164 -0.000013582 -0.000041859 -0.000002880 0.000001416 0.000017117 -0.000005033 -0.000006184 0.000003632 -0.000003320 0.000022026 -0.000007404 0.000000381 -0.000016183 0.000006550 -0.000002709 -0.000011789 -0.000002655 -0.000008506 -0.000010520 -0.000004053 -0.000004544 0.000005637 0.000001151 -0.000002185 0.000001920 0.000011644 -0.000006824 0.000004758 0.000001621 -0.000008013 -0.000004813 -0.000003910 -0.000007518 0.000002789 0.000004537 0.000004905 -0.000000489 0.000001878 0.000008390 0.000001127 0.000001580 -0.000001180 -0.000007670 -0.000006180 -0.000000467 0.000005778 -0.000005263 -0.000000899 0.000003552 0.000004092 -0.000002697 -0.000001634 0.000001221 0.000001066 -0.000003658 -0.000000038 0.000004622 -0.000002187 -0.000000482 0.000008062 -0.000009852 -0.000000296 0.000004414 -0.000004161 -0.000002542 0.000005456 -0.000006832 0.000000750 0.000006225 -0.000010114 234.18799999999987 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000052965 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-513.inp" -scrdir="/scratch/" chk=000052965-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 000052965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 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 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 (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 0.000057 0.051026 0.016176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.660297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.0317363323 228 532 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.489499 0.000000 6.013617 2.507452 0.000000 6.261900 1.479126 1.527071 0.000000 8.449832 2.458385 2.562921 2.962691 0.000000 8.584373 1.480014 2.874342 2.436635 1.537109 0.000000 7.191729 2.845241 1.421910 2.551377 1.523630 2.545365 0.000000 4.893113 3.816028 1.430531 2.570768 3.869705 4.299749 2.464398 0.000000 7.419235 4.249251 2.457157 3.853869 2.536356 3.848247 1.416848 2.833227 0.000000 8.056760 1.474101 3.814412 2.439498 3.786837 2.463966 4.302271 4.990653 5.713664 0.000000 5.245200 4.941875 2.459802 3.865839 4.349441 5.165028 2.826989 1.419124 2.434282 6.241028 0.000000 3.698429 4.446964 2.573877 3.023858 5.136224 5.245803 3.861572 1.500550 4.332452 5.298270 2.500633 0.000000 6.561737 5.124468 2.846884 4.373751 3.840204 4.993608 2.456659 2.462575 1.408616 6.550928 1.410410 3.811802 0.000000 2.380409 5.443052 3.679124 4.132921 6.165906 6.373768 4.862466 2.516615 5.150258 6.241043 3.061665 1.414741 4.413987 0.000000 4.225001 4.650478 3.237956 3.190125 5.678959 5.456805 4.588109 2.558358 5.250223 5.204030 3.642649 1.424437 4.876531 2.441528 0.000000 1.405518 6.415900 4.917366 5.095431 7.432530 7.467500 6.188298 3.826098 6.543671 6.979526 4.404791 2.461907 5.786818 1.416160 2.823188 0.000000 3.756646 5.755397 4.588991 4.361229 7.027558 6.697827 5.967310 3.843793 6.613390 6.069289 4.815789 2.456765 6.136449 2.811991 1.408753 2.434473 0.000000 2.497068 6.562995 5.301326 5.202826 7.819932 7.620757 6.669492 4.359356 7.187075 6.913108 5.145911 2.859723 6.541006 2.458903 2.460160 1.416365 1.414916 0.000000 1.463960 8.631699 7.315023 7.405795 9.778462 9.792525 8.555267 6.227466 8.838076 9.033339 6.635287 4.912933 7.979098 3.721798 5.132728 2.453223 4.299403 2.886041 0.000000 6.573887 2.144568 2.169666 1.124446 3.540245 2.787744 3.169506 2.987307 4.410527 2.679846 4.287386 3.209558 4.867631 4.481396 2.893853 5.282566 4.021670 5.105903 7.607585 0.000000 5.471031 2.111692 2.166472 1.105721 3.892719 3.385645 3.371415 2.742138 4.555311 2.671703 4.113415 2.718705 4.857526 3.569646 2.907752 4.371173 3.845779 4.499361 6.550023 1.782460 0.000000 8.667945 2.788271 3.162445 3.521534 1.107672 2.158239 2.152285 4.392319 2.921039 4.046341 4.791457 5.645661 4.206801 6.494242 6.344600 7.779220 7.648278 8.301643 10.020624 4.305005 4.256947 0.000000 9.332034 3.417889 3.381264 3.890626 1.107629 2.181202 2.168541 4.576513 2.728196 4.626168 4.847404 5.914192 4.104744 7.000661 6.399796 8.288597 7.781382 8.644024 10.672771 4.269726 4.893196 1.781462 0.000000 9.510913 2.112431 3.931074 3.384161 2.179516 1.105421 3.487137 5.361391 4.693755 2.608303 6.197634 6.286387 5.930578 7.362246 6.480846 8.431640 7.670700 8.580214 10.700949 3.727564 4.207887 2.412756 2.584949 0.000000 8.842723 2.159191 3.133189 2.675842 2.193609 1.122469 2.930566 4.456367 4.154682 2.848237 5.333441 5.323908 5.218157 6.592348 5.295599 7.621879 6.529416 7.606835 9.999319 2.559425 3.718111 3.085394 2.459555 1.795143 0.000000 8.452569 4.864354 3.446075 4.723815 2.719398 4.198988 2.173683 3.930569 1.097369 6.314598 3.431464 5.429776 2.176729 6.219226 6.324892 7.620348 7.697728 8.283657 9.884457 5.271700 5.490892 2.939151 2.545848 4.864588 4.527240 0.000000 8.997049 2.118999 4.621572 3.395349 4.026545 2.705191 4.851592 5.884436 6.228887 1.104398 7.051462 6.308440 7.205909 7.206307 6.292344 7.979754 7.164441 7.970472 9.985160 3.710112 3.662445 4.087145 4.776360 2.376684 3.230921 6.680873 0.000000 7.450128 2.119029 4.109968 2.673164 4.560985 3.412944 4.837480 5.074717 6.211929 1.104933 6.393177 5.118332 6.883358 5.874582 5.015993 6.457654 5.687839 6.382195 8.335226 2.999290 2.427010 4.717517 5.503524 3.627353 3.841742 6.913388 1.788106 0.000000 8.410688 2.176769 4.188367 2.773749 4.262596 2.806280 4.739959 5.307024 6.147854 1.120902 6.591825 5.513070 6.953335 6.583661 5.142175 7.229650 5.947469 6.957080 9.310640 2.533075 3.115343 4.743105 4.945686 2.995079 2.737881 6.763614 1.801484 1.798749 0.000000 4.732451 5.917138 3.447707 4.739698 5.445087 6.226810 3.922590 2.171492 3.429898 7.149209 1.095660 2.673788 2.177487 2.848038 3.803496 4.040661 4.751033 4.869566 6.080264 5.082788 4.829408 5.863860 5.923003 7.270292 6.354837 4.341030 8.007538 7.202886 7.469643 0.000000 7.073510 6.186731 3.942423 5.469301 4.714127 5.972981 3.450052 3.453303 2.178873 7.626221 2.177486 4.677855 1.095552 5.107994 5.761425 6.433053 6.952381 7.261962 8.479166 5.941885 5.932489 5.000149 4.822413 6.862224 6.183792 2.513539 8.247732 7.965404 8.032420 2.510696 0.000000 2.552037 5.719932 3.882372 4.555448 6.178323 6.597281 4.850258 2.734039 4.939665 6.647450 2.908456 2.186381 4.116690 1.094611 3.443261 2.163668 3.906254 3.438133 4.013049 5.103898 4.037263 6.354597 7.011941 7.547415 6.954264 5.941504 7.523121 6.300356 7.133417 2.630077 4.690284 0.000000 5.319016 4.314499 3.096082 2.920184 5.277149 4.924300 4.335411 2.782899 5.101637 4.828250 3.895612 2.186096 4.931614 3.435935 1.094601 3.917372 2.172251 3.447014 6.203689 2.286987 2.968344 6.080311 5.889855 5.944575 4.570314 6.114881 5.911265 4.834962 4.583547 4.239485 5.854948 4.355239 0.000000 4.658045 6.231802 5.318063 4.908993 7.623811 7.130248 6.674951 4.725995 7.395899 6.355223 5.728828 3.447525 6.998046 3.907910 2.170798 3.426819 1.095978 2.171222 4.958782 4.354465 4.463720 8.317462 8.326794 8.061979 6.828112 8.457103 7.449216 5.991725 6.052468 5.695154 7.824126 5.002186 2.495832 0.000000 2.792474 7.499795 6.373465 6.180489 8.873072 8.602777 7.752236 5.453204 8.280312 7.718017 6.210503 3.953559 7.612365 3.458213 3.445907 2.195732 2.177730 1.093931 2.587406 6.028403 5.426842 9.348392 9.704919 9.533962 8.565523 9.376677 8.765565 7.109371 7.712864 5.866834 8.301468 4.348823 4.341584 2.494485 0.000000 2.134059 8.474301 7.457802 7.320581 9.874498 9.726410 8.763344 6.523336 9.210464 8.699159 7.135433 5.147588 8.487214 4.094628 5.188249 2.778613 4.227008 2.872000 1.107737 7.487900 6.380583 10.108540 10.816375 10.578623 9.935700 10.273736 9.630840 7.912995 8.950140 6.716770 9.092463 4.512396 6.218532 4.756086 2.379519 0.000000 2.047730 9.381185 8.043061 8.210780 10.445535 10.547981 9.211619 6.937844 9.405276 9.823283 7.215044 5.731323 8.496791 4.427835 6.110613 3.329942 5.365095 3.958849 1.099937 8.507598 7.341280 10.601925 11.350068 11.435310 10.829424 10.413995 10.730300 9.100891 10.181085 6.603961 8.911487 4.477206 7.196048 6.055052 3.681197 1.804689 0.000000 2.133724 9.126609 7.672999 7.811590 10.203046 10.213886 8.924563 6.507435 9.156800 9.542270 6.851506 5.147140 8.224717 4.091831 5.187902 2.777528 4.226574 2.873232 1.107744 7.879218 7.037765 10.544994 11.035224 11.170646 10.310087 10.211858 10.544990 8.905544 9.711927 6.204420 8.679276 4.514231 6.208412 4.751469 2.382632 1.809265 1.804797 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:10,19,17,13,9,15,18,11,5,6,14,4,7,12,16,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:38ONC3CCCC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s3;s7;s2;s8;s8;s9s11;s12;s12;s1s14;s15;s16s17;s1;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s11;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6519089 0.2100308 0.1745021 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= 11628 NPrTT= 59109 LenC2= 10330 LenP2D= 33316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.23D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.833012664344 -787.931193035437 -0.098180371093 -788.086497732515 -0.155304697078 -788.091252700107 -0.004754967592 -788.100325910567 -0.009073210460 -788.101053423858 -0.000727513291 -788.101077056714 -0.000023632856 -788.101084045386 -0.000006988672 -788.101278692850 -0.000194647464 -788.101278622330 0.000000070520 -788.101279022713 -0.000000400383 -788.101279206428 -0.000000183715 -788.101279221521 -0.000000015093 -788.101279222395 -0.000000000874 -788.101279222516 -0.000000000121 -788.101279222527 -0.000000000012 -788.101279223 16 7.840267604123e+02 -4.532677622035e+03 1.610517846068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790238. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.55D+02 1.07D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.05D+01 1.87D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.62D-01 6.23D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D-04 1.24D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.38D-08 9.52D-06. 8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.10D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.30D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.990 15.668 193.033 3.415 -14.179 128.045 441.610 32.087 352.726 11.441 -50.758 241.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3055.300S 2017-05-18T03:25:47.000+02:00 -18.79006 -13.98526 -9.96220 -9.94999 -9.91623 -9.91520 -9.91423 -9.90784 -9.90724 -9.90718 -9.90698 -9.90509 -9.90473 -9.89755 -9.89709 -9.89619 -9.89404 -9.89401 -9.89261 -0.96540 -0.84107 -0.78340 -0.76470 -0.71182 -0.69325 -0.68405 -0.67503 -0.64505 -0.62914 -0.62032 -0.57383 -0.55991 -0.55021 -0.53410 -0.51216 -0.48439 -0.47448 -0.44200 -0.43322 -0.43032 -0.42397 -0.41360 -0.41114 -0.40252 -0.39472 -0.38250 -0.37702 -0.37106 -0.36909 -0.35963 -0.34925 -0.34015 -0.33351 -0.33027 -0.32456 -0.32235 -0.31936 -0.30526 -0.29417 -0.28297 -0.27797 -0.27496 -0.27068 -0.23205 -0.20554 -0.20264 -0.19059 -0.15882 -0.04923 -0.03039 -0.02299 -0.00991 0.04555 0.07559 0.09101 0.09228 0.09741 0.09889 0.10328 0.10785 0.12224 0.12520 0.12896 0.13998 0.14466 0.15319 0.15541 0.15951 0.16219 0.16492 0.16870 0.17030 0.17255 0.17723 0.18700 0.19124 0.20240 0.20571 0.20907 0.21715 0.22458 0.22530 0.23257 0.23516 0.23808 0.24407 0.25794 0.26473 0.26874 0.28145 0.28747 0.29130 0.29433 0.30240 0.30552 0.31242 0.31809 0.32834 0.33356 0.34183 0.34656 0.35119 0.36004 0.36588 0.37466 0.37781 0.38176 0.38853 0.39530 0.39923 0.40266 0.40622 0.41010 0.41467 0.42441 0.42597 0.42801 0.43260 0.43876 0.44560 0.45726 0.46102 0.47458 0.49558 0.50372 0.50719 0.52585 0.54068 0.55538 0.55749 0.56895 0.58800 0.59539 0.60247 0.61977 0.64168 0.64834 0.65027 0.66152 0.67085 0.69865 0.71511 0.74165 0.75597 0.76757 0.78949 0.79873 0.81509 0.82956 0.85183 0.85916 0.86716 0.89707 0.89925 0.93237 0.95108 0.95999 0.96532 0.97352 1.00033 1.00823 1.02613 1.03326 1.04066 1.04352 1.05085 1.07520 1.07901 1.09750 1.11763 1.12423 1.14561 1.15345 1.17667 1.18558 1.20201 1.22413 1.23134 1.25603 1.26166 1.27011 1.29520 1.37448 1.38805 1.47147 1.49027 1.50129 1.59605 1.78601 22.29706 22.44321 22.51363 22.54151 22.55197 22.56645 22.59187 22.60606 22.63915 22.65304 22.66636 22.68964 22.70892 22.73226 22.74292 22.78899 22.82341 31.55421 41.56080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 -0.272527 -0.079111 0.057222 -0.475835 -0.524036 -0.400356 0.302628 0.226225 -0.404082 -0.626945 -0.408937 0.335599 -0.254542 -0.544216 -0.414649 0.339945 -0.227473 -0.383582 -0.537484 0.183658 0.252909 0.234700 0.208085 0.216569 0.186151 0.232520 0.229235 0.227132 0.183747 0.251115 0.225701 0.272956 0.238386 0.222192 0.242478 0.219929 0.244708 0.219985 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 O N C C C C C C C C C C C C C C C C C -0.272527 -0.079111 0.057222 -0.039268 -0.081251 0.002365 0.302628 0.226225 -0.171562 0.013169 -0.157822 0.335599 -0.028841 -0.271261 -0.176263 0.339945 -0.005281 -0.141104 0.147137 0.00000 -3.71513084e-01 -6.73957911e-01 4.16546679e-01 2.66989682e+02 1.56682755e+01 1.93033178e+02 3.41470483e+00 -1.41789245e+01 1.28045306e+02 -9.8869 -1.9754 -0.0006 -0.0004 -0.0002 8.3322 27.8492 50.2512 69.8707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4543 49.8804 69.8657 84.3439 95.3616 123.3312 179.1053 202.6885 204.6783 224.5785 230.5011 248.4882 265.8365 272.4140 308.9065 329.0057 359.1155 386.8202 424.3994 437.4076 474.1349 480.9471 505.6591 532.6323 553.1730 603.9108 624.9334 628.1940 673.2804 703.6791 728.9370 755.8184 769.9092 784.3460 806.0992 830.5633 866.4702 877.7645 893.5982 912.4970 947.8775 964.0371 971.4738 979.5731 986.2152 992.0411 1015.4914 1042.6145 1061.6869 1076.0036 1086.3993 1099.3479 1112.1242 1114.1860 1142.5070 1155.3787 1171.7270 1180.7126 1189.0994 1198.5645 1202.0567 1213.0386 1239.7487 1263.3360 1284.7164 1291.6032 1306.2124 1336.0531 1344.6248 1362.9658 1381.3327 1382.8586 1418.5667 1429.1875 1434.7157 1440.8956 1450.3951 1452.6602 1463.0513 1464.9929 1466.4179 1474.7340 1476.2692 1480.1152 1484.4422 1578.6182 1595.4733 1599.8322 1616.5224 2795.7898 2829.1970 2850.5170 2957.3647 2977.3507 3018.6249 3019.3695 3029.3023 3035.8385 3044.2334 3078.5223 3113.5572 3123.5058 3128.8944 3132.0350 3152.0996 3155.1072 3158.6110 3167.6146 4.5526 3.3101 3.6060 3.1918 3.5559 2.8906 2.9527 2.1535 1.9383 3.0910 1.4075 3.2406 1.8225 2.5440 3.3261 2.3426 2.8062 4.9374 3.5179 4.0857 3.3649 3.3246 3.7579 4.3052 3.8299 5.2527 4.6430 4.2431 5.3070 2.0592 2.5242 4.3970 1.8807 1.6268 1.9458 4.0336 2.7498 1.4732 1.5206 1.4420 2.8690 1.3437 1.4861 4.0021 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