Gaussian 09 GINC-KIMIK2065 CBGUSER 000286878 EM64L-G09RevD.01 16-Apr-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 204.18189999999993 0 1 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16226.inp" -scrdir="/scratch/" chk=000286878.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286878 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 7 18 4 8 9 19 5 20 21 5 22 23 24 25 8 10 9 11 12 13 14 26 15 27 16 28 17 29 16 30 17 31 32 33 1.5512 1.5168 1.5157 1.1158 1.5512 1.5168 1.5157 1.1158 1.5361 1.1069 1.1078 1.5361 1.1078 1.1069 1.1083 1.1101 1.4128 1.3943 1.4161 1.3934 1.3943 1.3934 1.4021 1.0875 1.4028 1.0875 1.4021 1.0875 1.4028 1.0875 1.3956 1.088 1.3948 1.088 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 6 6 7 4 4 4 8 8 9 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 1 1 9 2 2 6 2 2 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 19 9 19 19 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 10 10 9 11 11 6 12 12 7 13 13 14 26 26 15 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 108.9713 110.7604 108.584 108.2562 110.0541 110.2037 108.9713 110.7605 108.584 108.2562 110.054 110.2036 114.6638 108.6989 108.7584 108.578 109.6187 106.1826 114.6638 108.7584 108.6988 109.6187 108.578 106.1826 115.2744 108.6918 109.086 108.6918 109.086 105.5699 117.0692 122.8548 120.0746 117.0191 122.9402 120.0402 117.0692 122.8548 120.0746 117.0191 122.9403 120.0401 119.6282 120.5252 119.8465 119.6414 120.5472 119.8114 119.6283 120.5253 119.8464 119.6414 120.5472 119.8114 120.2971 119.6585 120.0443 120.3185 119.6135 120.068 120.2971 119.6585 120.0443 120.3185 119.6135 120.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 6 7 7 7 18 18 18 3 3 7 7 18 18 3 3 6 6 18 18 8 8 8 9 9 9 19 19 19 4 4 9 9 19 19 4 4 8 8 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 2 2 6 6 2 2 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 20 21 5 20 21 5 20 21 8 10 8 10 8 10 9 11 9 11 9 11 5 22 23 5 22 23 5 22 23 6 12 6 12 6 12 7 13 7 13 7 13 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 2 12 2 12 14 26 14 26 2 13 2 13 15 27 15 27 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33 -85.3032 152.993 37.7992 33.6814 -88.0223 156.7838 154.8202 33.1164 -82.0774 75.4301 -104.1424 -45.1063 135.3211 -165.6072 14.8203 -74.335 105.4203 45.0807 -135.164 165.4882 -14.7565 85.3032 -37.7992 -152.9931 -33.6815 -156.7839 88.0222 -154.8202 82.0774 -33.1165 -75.4302 104.1423 45.1063 -135.3212 165.6071 -14.8204 74.335 -105.4202 -45.0807 135.1641 -165.4882 14.7565 53.6125 175.8802 -69.4806 175.3822 -62.3502 52.289 -69.0265 53.2411 167.8803 -53.6125 -175.8801 69.4807 69.0265 -53.2411 -167.8803 -175.3822 62.3502 -52.289 0.0001 -179.585 179.5851 0.0001 179.5084 -0.5841 -0.0518 179.8558 0.0 179.7627 -179.7627 0.0 -179.7644 0.2774 -0.0162 -179.9745 -179.5084 0.584 0.0517 -179.8558 179.7644 -0.2774 0.0163 179.9745 0.0518 179.9347 -179.8563 0.0266 0.0163 -179.8997 179.9748 0.0589 -0.0519 -179.9347 179.8563 -0.0265 -0.0163 179.8996 -179.9748 -0.0589 0.0001 179.8824 -179.8824 -0.0001 0.0 -179.9155 179.9156 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8566 LenP2D= 29277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00642 0.01155 0.01214 0.01384 0.01521 0.01654 0.01694 0.01925 0.02082 0.02086 0.02099 0.02101 0.02106 0.02106 0.02113 0.02114 0.02130 0.02130 0.02135 0.02136 0.03738 0.03820 0.04413 0.04495 0.04687 0.04830 0.05026 0.05498 0.05627 0.06565 0.07238 0.08572 0.08689 0.08881 0.09067 0.09320 0.09324 0.12526 0.14023 0.15799 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16105 0.16828 0.17927 0.21284 0.22000 0.22000 0.22609 0.22890 0.24587 0.24592 0.25977 0.26372 0.28275 0.28599 0.29017 0.29122 0.29268 0.30893 0.31994 0.32018 0.32645 0.32765 0.32839 0.32850 0.32928 0.32931 0.35040 0.35040 0.35041 0.35097 0.35101 0.35102 0.35104 0.35484 0.36745 0.39946 0.41697 0.41732 0.43659 0.44155 0.45675 0.46007 0.46066 0.46067 0.46593 0.49870 RFO step: Lambda=-8.70045582D-07. 1 2 3 0.00188417 0.00000145 0.00000000 0.00000071 0.00000033 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.97980 2.88830 2.88857 2.09017 2.97980 2.88830 2.88857 2.09017 2.93178 2.09339 2.09227 2.93178 2.09227 2.09339 2.09390 2.09103 2.68344 2.66549 2.69296 2.66531 2.66549 2.66531 2.67608 2.07324 2.67617 2.07321 2.67608 2.07324 2.67617 2.07321 2.67049 2.07090 2.67027 2.07089 2.07090 2.07089 1.91915 1.92860 1.88369 1.89754 1.91146 1.92343 1.91915 1.92860 1.88369 1.89754 1.91146 1.92343 1.99894 1.89434 1.88858 1.88144 1.92780 1.86825 1.99894 1.88858 1.89434 1.92780 1.88144 1.86825 2.02736 1.89627 1.89084 1.89627 1.89084 1.85484 2.03876 2.15261 2.09174 2.03687 2.15642 2.08985 2.03876 2.15261 2.09174 2.03687 2.15642 2.08985 2.09918 2.09030 2.09370 2.10092 2.08854 2.09372 2.09918 2.09030 2.09370 2.10092 2.08854 2.09372 2.09226 2.09476 2.09614 2.09241 2.09458 2.09617 2.09226 2.09476 2.09614 2.09241 2.09458 2.09617 -1.47434 2.70586 0.68423 0.62046 -1.48252 2.77903 2.72471 0.62172 -1.39991 1.32225 -1.80584 -0.79130 2.36380 -2.89383 0.26127 -1.31740 1.81438 0.79033 -2.36107 2.88545 -0.26595 1.47434 -0.68423 -2.70586 -0.62046 -2.77903 1.48252 -2.72471 1.39991 -0.62172 -1.32225 1.80584 0.79129 -2.36380 2.89383 -0.26127 1.31740 -1.81438 -0.79033 2.36107 -2.88545 0.26595 0.89731 3.04063 -1.23452 3.00742 -1.13245 0.87559 -1.24013 0.90319 2.91122 -0.89731 -3.04063 1.23452 1.24013 -0.90319 -2.91122 -3.00742 1.13245 -0.87559 0.00000 -3.12859 3.12859 0.00000 3.12372 -0.02215 -0.00398 3.13334 0.00000 3.13218 -3.13218 0.00000 -3.12978 0.01547 0.00172 -3.13622 -3.12372 0.02215 0.00398 -3.13334 3.12978 -0.01547 -0.00172 3.13622 0.00399 3.13808 -3.13333 0.00076 -0.00172 -3.13633 3.13620 0.00159 -0.00399 -3.13808 3.13333 -0.00076 0.00172 3.13633 -3.13620 -0.00159 0.00000 3.13408 -3.13408 0.00000 0.00000 -3.13460 3.13460 0.00000 -0.00002 0.00006 0.00002 0.00002 -0.00002 0.00006 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00007 0.00007 0.00023 0.00002 0.00022 0.00023 0.00022 0.00010 -0.00003 0.00012 -0.00003 0.00010 -0.00003 0.00012 -0.00003 0.00011 0.00002 0.00010 0.00002 0.00002 0.00002 -0.00001 -0.00007 -0.00002 0.00007 0.00002 0.00001 -0.00001 -0.00007 -0.00002 0.00007 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00004 0.00003 0.00000 -0.00003 0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00008 0.00006 0.00000 -0.00001 -0.00005 -0.00004 -0.00007 -0.00006 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00008 -0.00006 0.00000 0.00001 0.00005 0.00004 0.00007 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 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-0.00134 -0.00205 0.00006 -0.00065 -0.00055 -0.00095 -0.00098 -0.00089 -0.00128 -0.00131 -0.00041 -0.00080 -0.00083 -0.00046 -0.00085 -0.00134 -0.00173 -0.00006 -0.00045 0.00088 0.00159 0.00134 0.00205 -0.00006 0.00065 -0.00064 -0.00042 -0.00100 -0.00076 -0.00054 -0.00113 -0.00064 -0.00042 -0.00101 0.00064 0.00042 0.00100 0.00064 0.00042 0.00101 0.00076 0.00054 0.00113 0.00000 0.00037 -0.00037 0.00000 -0.00034 -0.00035 0.00006 0.00004 0.00000 -0.00068 0.00068 0.00000 0.00072 0.00095 -0.00001 0.00022 0.00034 0.00035 -0.00006 -0.00004 -0.00072 -0.00095 0.00001 -0.00022 -0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00005 -0.00022 -0.00027 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00005 0.00022 0.00027 0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00005 0.00005 0.00000 2.97988 2.88827 2.88857 2.09023 2.97988 2.88827 2.88857 2.09023 2.93203 2.09340 2.09224 2.93203 2.09224 2.09340 2.09386 2.09120 2.68346 2.66599 2.69296 2.66579 2.66599 2.66579 2.67617 2.07318 2.67628 2.07315 2.67617 2.07318 2.67628 2.07315 2.67074 2.07093 2.67054 2.07092 2.07093 2.07092 1.91878 1.92757 1.88330 1.89854 1.91195 1.92374 1.91878 1.92757 1.88330 1.89854 1.91195 1.92374 1.99852 1.89460 1.88847 1.88117 1.92839 1.86821 1.99852 1.88847 1.89460 1.92839 1.88117 1.86821 2.02843 1.89601 1.89066 1.89601 1.89066 1.85454 2.03889 2.15258 2.09164 2.03699 2.15636 2.08978 2.03889 2.15258 2.09164 2.03699 2.15636 2.08978 2.09935 2.09007 2.09376 2.10103 2.08833 2.09381 2.09935 2.09007 2.09376 2.10103 2.08833 2.09381 2.09220 2.09502 2.09594 2.09237 2.09486 2.09594 2.09220 2.09502 2.09594 2.09237 2.09486 2.09594 -1.47379 2.70684 0.68518 0.62135 -1.48120 2.78031 2.72511 0.62255 -1.39911 1.32271 -1.80499 -0.78995 2.36553 -2.89376 0.26172 -1.31828 1.81279 0.78899 -2.36312 2.88551 -0.26660 1.47379 -0.68518 -2.70684 -0.62135 -2.78031 1.48120 -2.72511 1.39911 -0.62255 -1.32272 1.80499 0.78995 -2.36553 2.89376 -0.26172 1.31828 -1.81279 -0.78899 2.36312 -2.88551 0.26660 0.89667 3.04021 -1.23553 3.00666 -1.13299 0.87446 -1.24077 0.90276 2.91021 -0.89667 -3.04021 1.23553 1.24077 -0.90276 -2.91021 -3.00666 1.13299 -0.87446 0.00000 -3.12822 3.12822 0.00000 3.12338 -0.02250 -0.00393 3.13338 0.00000 3.13149 -3.13149 0.00000 -3.12906 0.01642 0.00171 -3.13600 -3.12338 0.02250 0.00393 -3.13338 3.12906 -0.01642 -0.00171 3.13600 0.00393 3.13808 -3.13337 0.00078 -0.00171 -3.13638 3.13598 0.00132 -0.00393 -3.13808 3.13337 -0.00078 0.00171 3.13638 -3.13598 -0.00132 0.00000 3.13415 -3.13415 0.00000 0.00000 -3.13466 3.13466 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000045 0.007566 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233823e-06 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 7 18 4 8 9 19 5 20 21 5 22 23 24 25 8 10 9 11 12 13 14 26 15 27 16 28 17 29 16 30 17 31 32 33 1.5768 1.5284 1.5286 1.1061 1.5768 1.5284 1.5286 1.1061 1.5514 1.1078 1.1072 1.5514 1.1072 1.1078 1.108 1.1065 1.42 1.4105 1.4251 1.4104 1.4105 1.4104 1.4161 1.0971 1.4162 1.0971 1.4161 1.0971 1.4162 1.0971 1.4132 1.0959 1.413 1.0959 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 7 4 4 4 8 8 9 1 1 1 5 5 20 2 2 2 5 5 22 3 3 3 4 4 24 1 1 8 1 1 9 2 2 6 2 2 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 19 9 19 19 5 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 8 10 10 9 11 11 6 12 12 7 13 13 14 26 26 15 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 109.9593 110.5009 107.9274 108.7213 109.5185 110.2044 109.9593 110.5009 107.9274 108.7213 109.5185 110.2044 114.5309 108.5375 108.2078 107.7984 110.4549 107.0429 114.5309 108.2078 108.5375 110.4549 107.7984 107.0429 116.1594 108.6484 108.3373 108.6485 108.3374 106.2742 116.8124 123.3353 119.8479 116.704 123.554 119.7396 116.8124 123.3352 119.8479 116.704 123.554 119.7396 120.274 119.7652 119.9603 120.3738 119.6645 119.9614 120.274 119.7652 119.9603 120.3738 119.6645 119.9614 119.8777 120.0207 120.1002 119.8865 120.0109 120.1014 119.8777 120.0207 120.1002 119.8865 120.0109 120.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 6 7 7 7 18 18 18 3 3 7 7 18 18 3 3 6 6 18 18 8 8 8 9 9 9 19 19 19 4 4 9 9 19 19 4 4 8 8 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 2 2 6 6 2 2 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 20 21 5 20 21 5 20 21 8 10 8 10 8 10 9 11 9 11 9 11 5 22 23 5 22 23 5 22 23 6 12 6 12 6 12 7 13 7 13 7 13 4 24 25 4 24 25 4 24 25 3 24 25 3 24 25 3 24 25 2 12 2 12 14 26 14 26 2 13 2 13 15 27 15 27 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 -84.4735 155.0346 39.2035 35.5499 -84.9421 159.2268 156.1141 35.6221 -80.209 75.7594 -103.4671 -45.3379 135.4357 -165.8042 14.9694 -75.4815 103.9563 45.2826 -135.2795 165.3241 -15.238 84.4734 -39.2035 -155.0346 -35.5499 -159.2269 84.942 -156.1141 80.2089 -35.6222 -75.7595 103.467 45.3378 -135.4357 165.8041 -14.9694 75.4816 -103.9563 -45.2826 135.2795 -165.3241 15.2381 51.4119 174.215 -70.733 172.3124 -64.8844 50.1675 -71.0543 51.7488 166.8007 -51.4119 -174.215 70.7331 71.0544 -51.7487 -166.8007 -172.3124 64.8845 -50.1675 0.0 -179.2549 179.2549 0.0 178.9757 -1.269 -0.2283 179.527 0.0 179.4605 -179.4605 0.0 -179.3231 0.8864 0.0985 -179.6919 -178.9758 1.2689 0.2283 -179.527 179.3231 -0.8864 -0.0985 179.6919 0.2284 179.7985 -179.5265 0.0436 -0.0987 -179.6986 179.6911 0.0912 -0.2284 -179.7985 179.5265 -0.0437 0.0987 179.6986 -179.6911 -0.0912 0.0 179.5698 -179.5698 0.0 0.0 -179.5996 179.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793269 0.000000 1.551179 3.107218 0.000000 3.107218 1.551178 2.595041 0.000000 2.598933 2.598933 1.536117 1.536117 0.000000 1.516802 2.499392 2.497324 3.146880 3.299875 0.000000 1.515728 2.500604 2.523961 3.169425 2.848621 2.457347 0.000000 2.499392 1.516802 3.146879 2.497324 3.299874 1.412779 2.835350 0.000000 2.500604 1.515727 3.169425 2.523961 2.848622 2.835350 1.416115 2.457347 0.000000 2.557264 3.793337 3.475355 4.401231 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4.802354 7.168142 5.762682 5.082956 6.367448 7.161224 7.293744 4.349612 7.745446 2.512297 6.883578 2.512350 9.059447 0.000000 5.455942 4.768204 6.166057 5.603906 5.715285 6.086194 3.929302 5.785697 3.443733 7.277046 3.443031 6.772048 2.181493 8.089470 2.179654 7.866974 1.095868 5.969397 4.820000 6.414573 7.179290 6.646077 5.505379 6.634648 4.926264 7.742094 4.349598 6.879892 2.512192 9.059446 2.512274 8.704129 0.000000 0.8363381 0.3815688 0.3748763 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8526 LenP2D= 29127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.59D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.239716858677 -656.335115222729 -0.095398364052 -656.499896003568 -0.164780780839 -656.497034359058 0.002861644510 -656.508727868119 -0.011693509061 -656.509925809156 -0.001197941036 -656.509951996745 -0.000026187589 -656.509953686258 -0.000001689513 -656.509983619218 -0.000029932960 -656.509984061990 -0.000000442772 -656.509984007825 0.000000054165 -656.509984265067 -0.000000257242 -656.509984267547 -0.000000002480 -656.509984267640 -0.000000000094 -656.509984267673 -0.000000000033 -656.509984267722 -0.000000000049 -656.509984268 16 6.536131742674e+02 -3.851954764865e+03 1.377694374708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01914640e-02 -3.17176613e-01 3.68776397e-06 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 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 0.001721861 0.006090836 0.006942519 0.001721843 0.006090902 -0.006943128 0.001907933 -0.010261644 0.007723793 0.001907256 -0.010261664 -0.007723692 -0.007638677 -0.006963478 0.000000137 -0.006029459 -0.000226628 0.000895785 0.006075184 -0.002706696 0.001881113 -0.006029459 -0.000226619 -0.000895603 0.006074248 -0.002706411 -0.001881339 0.001979850 0.000581630 0.003946345 -0.003003105 0.001219228 0.003722255 0.001979507 0.000581475 -0.003947128 -0.003002121 0.001218735 -0.003721657 0.008216115 0.003031970 0.007359030 -0.007778236 0.003275924 0.008132772 0.008215772 0.003031940 -0.007359027 -0.007778695 0.003275840 -0.008131994 0.000598765 -0.001378396 -0.005934602 0.000599042 -0.001378464 0.005934949 -0.001404811 -0.000947883 -0.000317377 0.000245944 0.000499802 0.000593666 0.000246274 0.000499619 -0.000593749 -0.001404774 -0.000947938 0.000317435 0.000353687 -0.000008660 -0.000000018 0.002041022 0.000349432 -0.000000027 -0.000910218 -0.000082188 0.006108712 0.000969601 -0.000244675 0.006084582 -0.000910527 -0.000082340 -0.006108252 0.000969368 -0.000244802 -0.006085152 0.004555227 0.002159116 0.002336120 -0.004521635 0.002301458 0.002303625 0.004555221 0.002159053 -0.002336385 -0.004522003 0.002301527 -0.002303709 0.010261664 0.004238078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.514637233751 -656.514724525945 -0.000087292194 -656.514723905452 0.000000620493 -656.514725259544 -0.000001354092 -656.514732649511 -0.000007389967 -656.514733153724 -0.000000504213 -656.514733012090 0.000000141634 -656.514733220356 -0.000000208267 -656.514733221711 -0.000000001355 -656.514733222119 -0.000000000407 -656.514733222165 -0.000000000046 -656.514733222148 0.000000000017 -656.514733222 12 6.529399668700e+02 -3.827273736702e+03 1.365763298330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -9.908860 -9.908841 -9.905822 -9.905549 -9.904279 -9.903998 -9.900491 -9.900190 -9.899767 -9.899465 -9.899321 -9.899310 -9.898462 -9.898448 -9.893652 -9.893642 -9.888926 -0.800166 -0.766443 -0.734076 -0.712685 -0.684479 -0.669002 -0.662129 -0.648954 -0.590766 -0.576264 -0.550535 -0.535486 -0.529280 -0.497186 -0.482560 -0.458024 -0.444296 -0.418295 -0.404553 -0.399517 -0.394157 -0.390146 -0.385983 -0.373476 -0.360734 -0.353088 -0.351489 -0.339594 -0.335186 -0.324063 -0.312368 -0.310786 -0.299161 -0.282508 -0.276129 -0.275403 -0.272415 -0.269375 -0.217735 -0.217086 -0.208701 -0.204646 -0.038083 -0.036728 -0.023639 -0.021147 0.087760 0.089583 0.100636 0.108025 0.109985 0.111392 0.118622 0.124373 0.130300 0.132443 0.136606 0.137914 0.138448 0.144860 0.153829 0.161921 0.170523 0.179653 0.186092 0.188492 0.191083 0.203858 0.209879 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22.712474 22.719821 22.727190 22.749511 22.807492 22.813609 15.955190 15.957343 15.953584 15.953381 15.953631 15.952991 15.955727 15.956070 15.955775 15.956118 15.953723 15.955728 15.953599 15.955714 15.957450 15.958734 15.958133 1.393891 1.494796 1.423197 1.464802 1.473734 1.612876 1.659784 1.574458 1.518800 1.465914 1.301974 1.500254 1.493540 1.249473 1.540136 1.002658 1.087580 1.094822 1.332584 1.085608 1.236911 1.359151 1.164240 1.173309 1.212732 1.273249 1.219737 1.204509 1.272864 1.112106 1.365631 1.024340 1.301423 1.226964 1.359471 1.339360 1.237772 1.500233 1.170755 1.174597 1.275719 1.251140 1.453466 1.373801 1.428932 1.486021 1.099251 1.636207 1.155970 1.140681 1.304338 1.715413 1.128666 1.030443 1.096593 1.165527 1.135896 1.181495 1.131000 1.191597 1.152963 1.349072 1.236404 1.439510 1.275710 1.211556 1.464978 1.237438 1.538218 1.526342 0.987061 1.279834 0.933086 1.284086 1.429649 1.167907 1.178435 1.154639 1.223841 1.394203 1.330176 1.721097 1.407490 1.588472 1.527600 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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 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 -0.524700 -0.524700 -0.422533 -0.422533 -0.427298 0.394421 0.399759 0.394421 0.399758 -0.480051 -0.479894 -0.480051 -0.479893 -0.244457 -0.244050 -0.244457 -0.244050 0.220810 0.220810 0.211297 0.218697 0.218697 0.211297 0.204830 0.224775 0.247994 0.246961 0.247993 0.246962 0.227446 0.227147 0.227446 0.227147 0.00000 -9.90400 -9.90049 -9.90019 -9.89977 -9.89946 -9.89932 -9.89931 -9.89846 -9.89845 -9.89365 -9.89364 -9.88893 -0.80017 -0.76644 -0.73408 -0.71268 -0.68448 -0.66900 -0.66213 -0.64895 -0.59077 -0.57626 -0.55054 -0.53549 -0.52928 -0.49719 -0.48256 -0.45802 -0.44430 -0.41830 -0.40455 -0.39952 -0.39416 -0.39015 -0.38598 -0.37348 -0.36073 -0.35309 -0.35149 -0.33959 -0.33519 -0.32406 -0.31237 -0.31079 -0.29916 -0.28251 -0.27613 -0.27540 -0.27241 -0.26938 -0.21774 -0.21709 -0.20870 -0.20465 -0.03808 -0.03673 -0.02364 -0.02115 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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 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|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 1.17427 0.81390 0.71277 0.74201 0.86596 0.86331 0.91402 0.13186 0.10114 0.19117 1.17427 0.81390 0.71277 0.74201 0.86596 0.86330 0.91402 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0.81416 0.75383 0.53238 0.89928 0.78841 0.91697 0.13448 0.22546 0.00159 1.17441 0.81416 0.75396 0.53030 0.90277 0.78486 0.91686 0.13259 0.22741 0.00401 1.17441 0.81416 0.75383 0.53238 0.89928 0.78841 0.91697 0.13448 0.22546 0.00158 0.51708 0.26352 0.51708 0.26352 0.51542 0.27643 0.51369 0.26855 0.51369 0.26855 0.51542 0.27643 0.51436 0.28322 0.51328 0.26345 0.51692 0.24360 0.51682 0.24448 0.51692 0.24360 0.51682 0.24448 0.51633 0.25989 0.51630 0.26028 0.51633 0.25989 0.51630 0.26028 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 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 -0.510387 -0.510387 -0.415824 -0.415824 -0.422455 0.380223 0.380948 0.380223 0.380948 -0.462705 -0.462247 -0.462705 -0.462247 -0.241349 -0.240969 -0.241349 -0.240970 0.219399 0.219399 0.208152 0.217756 0.217756 0.208152 0.202422 0.223270 0.239485 0.238702 0.239485 0.238702 0.223780 0.223418 0.223780 0.223418 0.00000 -3.97205557e-02 -3.23618157e-01 3.68847429e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1010 -0.8226 0.0000 0.8287 -95.3129 -102.5994 -89.7459 -0.0854 0.0001 0.0001 0.5732 -6.7133 6.1402 -0.0854 0.0001 0.0001 2.1749 -2.5731 0.0004 -0.8240 36.7461 -0.0002 -0.3590 10.0722 0.0005 -0.0005 -2753.0949 -1025.8709 -865.5385 -16.7430 0.0184 -19.9778 0.0007 0.0168 0.0012 -646.7378 -588.6369 -328.9522 0.0006 0.0060 -3.5183 0 -656.5147332 3.097E-9 7.142E-5 0.4261306,-4.9912032,4.5650726,-0.0635042,0.0000769,0.0000951 C01 [X(C17H16)] -0.0397206 -0.3236182 0.0000037 @ 0.000053670 0.000170962 -0.000054607 0.000053676 0.000170953 0.000054605 -0.000044273 0.000012119 0.000051996 -0.000044261 0.000012121 -0.000052007 0.000084117 0.000157861 -0.000000006 -0.000129804 -0.000131351 -0.000048554 0.000113360 -0.000160133 -0.000069872 -0.000129806 -0.000131343 0.000048550 0.000113362 -0.000160132 0.000069869 0.000120998 0.000038392 0.000136544 -0.000099902 0.000008695 0.000163856 0.000120991 0.000038391 -0.000136537 -0.000099911 0.000008693 -0.000163852 0.000065177 0.000026874 0.000097139 -0.000072696 0.000034468 0.000082148 0.000065175 0.000026873 -0.000097140 -0.000072695 0.000034465 -0.000082142 -0.000019040 -0.000033625 0.000030402 -0.000019041 -0.000033619 -0.000030404 0.000020058 -0.000056246 0.000003962 0.000003518 -0.000004618 0.000051418 0.000003511 -0.000004614 -0.000051415 0.000020054 -0.000056237 -0.000003967 -0.000033990 0.000004079 -0.000000005 -0.000074715 -0.000032442 0.000000002 -0.000009603 -0.000002847 -0.000029482 0.000012686 0.000010378 -0.000028492 -0.000009600 -0.000002840 0.000029483 0.000012691 0.000010385 0.000028495 0.000028322 0.000013727 -0.000019688 -0.000030176 0.000008436 -0.000021629 0.000028322 0.000013732 0.000019695 -0.000030174 0.000008441 0.000021636 204.18189999999993 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000286878 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16666.inp" -scrdir="/scratch/" chk=000286878-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286878 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000073 0.011999 0.004434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.0557820932 202 472 202 59 59 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 33 33 33 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 0 204.18189999999993 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798872 0.000000 1.576841 3.139700 0.000000 3.139701 1.576841 2.633665 0.000000 2.631494 2.631494 1.551434 1.551434 0.000000 1.528425 2.512077 2.543204 3.194956 3.344816 0.000000 1.528567 2.514966 2.551712 3.203800 2.889804 2.484420 0.000000 2.512076 1.528426 3.194954 2.543205 3.344816 1.420017 2.862855 0.000000 2.514965 1.528567 3.203800 2.551711 2.889804 2.862855 1.425050 2.484420 0.000000 2.587490 3.820894 3.531978 4.462337 4.573332 1.410516 3.704444 2.449437 4.212754 0.000000 2.590184 3.822834 3.547139 4.474438 3.941935 3.705088 1.410420 4.211687 2.452373 4.723790 0.000000 3.820894 2.587489 4.462335 3.531977 4.573331 2.449438 4.212755 1.410516 3.704443 2.824041 5.503661 0.000000 3.822834 2.590184 4.474438 3.547138 3.941935 4.211687 2.452373 3.705088 1.410421 5.503661 2.824355 4.723790 0.000000 3.877714 4.357973 4.714170 5.093643 5.539106 2.451313 4.831201 2.831191 5.035308 1.416119 5.912142 2.448718 6.240568 0.000000 3.880342 4.360274 4.732286 5.110383 4.770944 4.830198 2.452497 5.033624 2.833444 5.910619 1.416170 6.239064 2.448772 6.972994 0.000000 4.357973 3.877714 5.093642 4.714170 5.539105 2.831192 5.035308 2.451312 4.831201 2.448718 6.240568 1.416119 5.912141 1.413162 7.114739 0.000000 4.360274 3.880341 5.110384 4.732285 4.770944 5.033623 2.833444 4.830198 2.452498 6.239064 2.448772 5.910619 1.416170 7.114739 1.413047 6.972994 0.000000 1.106069 3.878068 2.187126 4.217113 3.518045 2.165440 2.174337 3.420341 3.429605 2.692093 2.709525 4.603002 4.613387 4.098518 4.115205 4.875820 4.889796 0.000000 3.878068 1.106068 4.217111 2.187125 3.518045 3.420342 3.429605 2.165440 2.174337 4.603002 4.613387 2.692092 2.709525 4.875819 4.889797 4.098518 4.115205 4.936283 0.000000 2.196424 4.110736 1.107773 3.548008 2.164434 3.450945 2.993495 4.246733 3.886958 4.298492 3.592724 5.537099 5.009138 5.581802 4.790805 6.103496 5.389570 2.358866 5.182524 0.000000 2.191647 3.607789 1.107184 2.992309 2.198496 2.608459 3.466185 3.312229 4.024426 3.257910 4.533199 4.347488 5.370055 4.309775 5.766858 4.766638 6.115799 2.638093 4.630792 1.781002 0.000000 3.607790 2.191647 2.992309 1.107185 2.198496 3.312231 4.024427 2.608460 3.466185 4.347490 5.370056 3.257910 4.533199 4.766640 6.115799 4.309775 5.766858 4.630794 2.638092 3.978719 2.934335 0.000000 4.110737 2.196425 3.548008 1.107774 2.164434 4.246734 3.886958 3.450947 2.993495 5.537102 5.009138 4.298492 3.592723 6.103498 5.389569 5.581804 4.790804 5.182525 2.358866 4.313835 3.978720 1.781003 0.000000 3.565469 3.565470 2.175794 2.175795 1.108044 4.224786 3.968535 4.224786 3.968535 5.322191 4.935564 5.322190 4.935564 6.231673 5.745016 6.231672 5.745017 4.334463 4.334463 2.512336 2.467012 2.467012 2.512337 0.000000 2.948020 2.948020 2.170607 2.170607 1.106526 3.934949 2.685212 3.934950 2.685212 5.243991 3.432868 5.243991 3.432869 6.290308 4.047956 6.290308 4.047956 3.750711 3.750711 2.409537 3.086906 3.086906 2.409537 1.771820 0.000000 2.813990 4.686562 3.728312 5.207360 5.023188 2.174789 4.053971 3.443203 4.856528 1.097112 4.844997 3.921132 6.135730 2.181931 6.134060 3.442726 6.687126 2.474313 5.558193 4.249578 3.423991 5.142842 6.301321 5.714767 5.639527 0.000000 2.816619 4.688233 3.741738 5.217057 4.455928 4.056060 2.173601 4.855719 3.446184 4.846254 1.097094 6.136667 3.921440 6.136905 2.181974 6.689812 3.442733 2.493692 5.566985 3.534139 4.651264 6.029948 5.842875 5.355767 4.013363 4.715801 0.000000 4.686561 2.813990 5.207358 3.728311 5.023186 3.443204 4.856530 2.174790 4.053971 3.921132 6.135732 1.097112 4.844997 3.442726 6.687127 2.181931 6.134061 5.558194 2.474312 6.301319 5.142839 3.423989 4.249578 5.714765 5.639526 5.018207 6.886418 0.000000 4.688233 2.816618 5.217057 3.741736 4.455927 4.855719 3.446184 4.056061 2.173602 6.136667 3.921440 4.846255 1.097094 6.689812 3.442733 6.136905 2.181974 5.566985 2.493692 5.842875 6.029947 4.651263 3.534138 5.355767 4.013363 6.886417 5.018517 4.715802 0.000000 4.765562 5.453653 5.584356 6.148311 6.522519 3.442990 5.786928 3.927054 6.088411 2.181557 6.774245 3.442988 7.279159 1.095872 7.867673 2.179746 8.090139 4.802355 5.955189 6.367449 5.082956 5.762684 7.168144 7.161226 7.293744 2.512298 6.883579 4.349612 7.745446 0.000000 4.768204 5.455942 5.603907 6.166057 5.715285 5.785697 3.443733 6.086195 3.929302 6.772048 2.181493 7.277046 3.443032 7.866973 1.095869 8.089470 2.179654 4.820000 5.969397 5.505380 6.646078 7.179290 6.414572 6.634649 4.926264 6.879891 2.512191 7.742095 4.349597 8.704129 0.000000 5.453652 4.765561 6.148309 5.584355 6.522518 3.927055 6.088411 3.442989 5.786926 3.442988 7.279159 2.181556 6.774244 2.179746 8.090139 1.095872 7.867672 5.955189 4.802353 7.168141 5.762682 5.082956 6.367449 7.161224 7.293743 4.349613 7.745446 2.512297 6.883578 2.512350 9.059447 0.000000 5.455942 4.768204 6.166057 5.603906 5.715284 6.086195 3.929302 5.785698 3.443733 7.277046 3.443031 6.772049 2.181493 8.089470 2.179653 7.866974 1.095869 5.969396 4.820000 6.414573 7.179290 6.646078 5.505379 6.634648 4.926264 7.742094 4.349597 6.879893 2.512192 9.059447 2.512274 8.704129 0.000000 C17H16 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 0 204.18189999999993 AuxInfo=1/0/N:14,16,15,17,5,10,12,11,13,3,4,6,8,7,9,1,2/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s1;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8363381 0.3815689 0.3748763 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= 9045 NPrTT= 46158 LenC2= 8526 LenP2D= 29127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.59D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.263797320460 -656.353303268875 -0.089505948415 -656.506634395190 -0.153331126316 -656.502857374193 0.003777020997 -656.513607298135 -0.010749923942 -656.514698246753 -0.001090948618 -656.514723172462 -0.000024925709 -656.514724945547 -0.000001773085 -656.514727197419 -0.000002251872 -656.514727567159 -0.000000369741 -656.514727529698 0.000000037461 -656.514727768048 -0.000000238350 -656.514727770450 -0.000000002402 -656.514727770611 -0.000000000161 -656.514727770675 -0.000000000064 -656.514727770720 -0.000000000045 -656.514727771 16 6.529399989769e+02 -3.827273841296e+03 1.365763332455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389076. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 3.47D+02 9.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 6.82D+01 1.38D+00. 99 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 2.76D-01 6.31D-02. 99 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 8.13D-05 9.28D-04. 63 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 1.85D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 2.38D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 1.28D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.775 1.594 124.755 0.001 0.000 170.502 363.761 5.152 200.397 0.000 0.002 371.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2419.900S 2018-04-16T02:00:54.000+02:00 -9.90886 -9.90884 -9.90582 -9.90555 -9.90427 -9.90399 -9.90049 -9.90019 -9.89977 -9.89946 -9.89932 -9.89931 -9.89846 -9.89845 -9.89365 -9.89364 -9.88893 -0.80017 -0.76644 -0.73408 -0.71269 -0.68448 -0.66900 -0.66213 -0.64895 -0.59077 -0.57626 -0.55054 -0.53549 -0.52928 -0.49719 -0.48256 -0.45802 -0.44430 -0.41830 -0.40455 -0.39952 -0.39416 -0.39015 -0.38598 -0.37348 -0.36073 -0.35309 -0.35149 -0.33960 -0.33519 -0.32406 -0.31237 -0.31079 -0.29916 -0.28251 -0.27613 -0.27540 -0.27242 -0.26938 -0.21774 -0.21709 -0.20870 -0.20464 -0.03808 -0.03673 -0.02364 -0.02115 0.08776 0.08958 0.10064 0.10802 0.10998 0.11139 0.11862 0.12437 0.13030 0.13244 0.13661 0.13792 0.13845 0.14486 0.15383 0.16192 0.17052 0.17965 0.18609 0.18849 0.19108 0.20386 0.20988 0.22231 0.22659 0.23107 0.23276 0.25208 0.25398 0.26067 0.27452 0.27759 0.28901 0.28924 0.29517 0.29816 0.30763 0.31091 0.32478 0.32922 0.33843 0.35216 0.35536 0.35719 0.36223 0.36659 0.36881 0.37097 0.37946 0.37963 0.38709 0.38937 0.40854 0.41609 0.41810 0.42193 0.42275 0.43883 0.44592 0.46079 0.46166 0.48210 0.48234 0.48592 0.49706 0.50978 0.52522 0.53087 0.54208 0.54727 0.56082 0.56647 0.59439 0.60515 0.60560 0.61412 0.63329 0.64396 0.64675 0.67611 0.69150 0.70281 0.71538 0.73071 0.73604 0.75431 0.75731 0.76415 0.85953 0.87888 0.89273 0.92902 0.93255 0.93727 0.94111 0.95156 0.99524 1.00156 1.02068 1.02668 1.04722 1.07088 1.08097 1.08535 1.11735 1.13708 1.13993 1.14957 1.16803 1.17560 1.19731 1.21757 1.23062 1.26692 1.30808 1.31465 1.31577 1.34312 1.47950 1.49233 1.50181 1.56413 22.29911 22.41188 22.51676 22.56106 22.58302 22.58491 22.59933 22.64746 22.67069 22.69007 22.70301 22.71248 22.71982 22.72719 22.74951 22.80749 22.81361 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 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 -0.510411 -0.510411 -0.415807 -0.415807 -0.422461 0.380264 0.380939 0.380263 0.380938 -0.462722 -0.462240 -0.462722 -0.462240 -0.241349 -0.240976 -0.241349 -0.240975 0.219401 0.219401 0.208149 0.217752 0.217751 0.208148 0.202423 0.223272 0.239483 0.238702 0.239483 0.238702 0.223778 0.223421 0.223779 0.223421 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 C C C C C C C C C C C C C C C C C -0.291010 -0.291010 0.010093 0.010093 0.003233 0.380264 0.380939 0.380263 0.380938 -0.223239 -0.223538 -0.223239 -0.223538 -0.017570 -0.017555 -0.017570 -0.017555 0.00000 -4.54807461e-02 3.22879145e-01 -3.52828769e-06 2.10775296e+02 1.59398613e+00 1.24755494e+02 7.53929351e-04 4.64382915e-04 1.70501691e+02 -5.2988 -0.0005 0.0002 0.0003 8.5520 18.9732 65.2598 121.3808 126.2334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2553 121.3656 126.2327 143.5556 211.1792 250.5727 258.5814 331.6266 346.4093 369.2665 370.7777 378.0126 463.6910 469.7494 505.4953 564.4929 572.4153 588.4245 608.7613 640.8598 682.1176 722.4004 753.6897 753.7340 760.4709 784.1169 786.0734 807.2696 810.7828 853.4333 872.5010 880.7713 908.7421 915.6979 931.6943 943.1968 949.9077 982.3242 983.1905 1010.6916 1030.9926 1034.5572 1056.9664 1075.7049 1104.3374 1108.4627 1148.3958 1163.1402 1171.1263 1171.7824 1178.9029 1197.1141 1199.1835 1217.1893 1228.6358 1235.8131 1236.8838 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