Gaussian 09 GINC-KIMIK2069 CBGUSER 000286705 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 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,3,4,5,6,11,12,14,15,9,10,7,13,8,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36O1NCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s7;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27162.inp" -scrdir="/scratch/" chk=000286705.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 000286705 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 16 14 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 8 13 16 17 4 5 18 19 6 20 21 7 22 23 8 24 25 8 9 10 26 11 12 14 27 15 28 14 15 29 30 31 32 33 34 35 36 1.2113 1.4271 1.4896 1.4896 1.5346 1.5372 1.1061 1.1076 1.5327 1.1068 1.1084 1.5067 1.1108 1.1075 1.5178 1.1087 1.1081 1.4971 1.3403 1.4677 1.0977 1.4046 1.4063 1.3915 1.0966 1.3908 1.0899 1.4141 1.4158 1.0879 1.0871 1.1011 1.1048 1.102 1.101 1.1022 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 1 1 6 7 7 10 9 9 11 10 10 14 10 10 15 2 2 14 11 11 13 12 12 13 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 6 7 7 10 26 26 11 12 12 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.3644 116.3524 111.3577 111.4464 109.978 109.8291 109.8108 109.4967 106.1389 111.5359 110.0564 109.9457 109.6355 109.5607 105.952 110.7056 110.2327 109.8822 109.1148 111.2518 105.529 110.539 110.6756 110.6905 108.9137 109.9512 105.9586 112.2686 122.5969 125.0995 121.7417 123.9612 114.2744 127.0853 119.3864 113.5153 122.173 119.1211 118.6791 120.8747 119.5612 119.5617 121.0157 119.7146 119.2669 120.7197 120.4782 118.4965 120.5596 118.8331 120.6052 120.3656 119.2054 120.4205 113.8176 109.4415 109.4591 108.4519 108.6076 106.8241 113.7829 109.4113 109.4962 108.5533 108.5366 106.8235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 26 26 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 2 2 15 15 2 2 14 14 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 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 10 26 10 26 11 12 11 12 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 25.0231 -161.4216 159.3798 -27.0649 64.325 -57.1886 -173.9476 -72.2075 166.2789 49.5199 -64.5757 173.8258 57.0636 71.9624 -49.636 -166.3983 -55.1385 -177.0529 66.6048 -177.1608 60.9248 -55.4176 66.3842 -55.5303 -171.8726 55.2726 -65.5518 178.5541 177.3915 56.5671 -59.327 -66.4429 172.7327 56.8385 52.4544 -68.3005 174.5278 174.6116 53.8568 -63.3149 -69.5113 169.7338 52.5621 -53.9668 123.9798 67.5188 -114.5347 -176.4533 1.4932 126.1466 -52.1873 -112.0546 69.6115 3.6399 -174.694 -124.6199 53.6718 57.4947 -124.2137 -178.7837 -0.1847 -1.1065 177.4925 -48.6689 133.2412 132.6624 -45.4275 -178.6756 1.8839 -0.5777 179.9818 179.2186 -1.3799 1.0616 -179.537 0.1278 179.5984 179.5683 -0.9611 -1.0913 179.9628 179.5046 0.5587 173.5442 -5.917 -0.1365 -179.5977 -173.0833 5.8498 0.6132 179.5463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8736 LenP2D= 28404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00486 0.00529 0.00588 0.00606 0.00688 0.01075 0.01323 0.01358 0.01795 0.01817 0.01880 0.01964 0.02024 0.02050 0.02100 0.02103 0.02138 0.02274 0.02308 0.02871 0.02950 0.03717 0.04142 0.04291 0.04898 0.05215 0.05689 0.05962 0.06963 0.06972 0.07216 0.07233 0.07267 0.07790 0.07924 0.09570 0.09675 0.09896 0.11903 0.12277 0.15716 0.15752 0.15954 0.15983 0.16000 0.16000 0.16002 0.16022 0.16056 0.16066 0.16222 0.17616 0.17962 0.21970 0.22868 0.23007 0.23621 0.24088 0.24719 0.24917 0.25015 0.25246 0.27417 0.27874 0.28449 0.29134 0.30058 0.31131 0.31398 0.32526 0.32735 0.32768 0.32795 0.32849 0.32866 0.32950 0.33029 0.33107 0.33153 0.33233 0.33433 0.33458 0.33523 0.33571 0.33783 0.33934 0.34029 0.34828 0.35081 0.35311 0.35400 0.40460 0.41331 0.42398 0.44216 0.44977 0.45737 0.47603 0.55104 0.84221 0.94869 RFO step: Lambda=-7.21823007D-07. 1 2 3 0.00198852 0.00000458 0.00000000 0.00000608 0.00000553 0.00000553 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 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 2.41355 2.63528 2.77761 2.77651 2.91248 2.91763 2.09209 2.09489 2.91510 2.09155 2.09498 2.91005 2.10135 2.09130 2.91216 2.10039 2.08720 2.80575 2.63416 2.76186 2.08740 2.70602 2.71105 2.64725 2.06558 2.64423 2.07541 2.70955 2.71050 2.06705 2.06658 2.09441 2.09503 2.08112 2.09564 2.08095 2.09503 2.09589 2.09815 2.08911 1.91272 1.92920 1.91540 1.91312 1.92128 1.87181 1.92143 1.93789 1.90456 1.91579 1.91776 1.86560 1.99697 1.87810 1.92189 1.89697 1.91022 1.85386 2.02540 1.90079 1.95791 1.84278 1.87060 1.85586 2.04011 2.03254 2.21052 2.04306 2.16870 2.07012 2.40515 1.95098 1.92606 2.22761 2.02624 2.02928 2.12085 2.06078 2.10149 2.14303 2.07253 2.06758 2.11937 2.11739 2.04640 2.12435 2.06311 2.09565 2.10223 2.07778 2.10318 1.94874 1.95083 1.91052 1.88308 1.88400 1.88433 1.95036 1.91021 1.95022 1.88394 1.88398 1.88270 0.01763 -3.13143 -3.13323 0.00089 1.03065 -1.08063 3.11574 -2.10172 2.07018 -0.01664 -1.06251 3.13484 1.05065 2.06985 -0.01599 -2.10018 -1.04695 3.11103 1.05908 3.12583 1.00063 -1.05132 1.06480 -1.06040 -3.11235 0.96697 -1.14281 3.12696 3.08708 0.97729 -1.03612 -1.14123 3.03217 1.01876 0.82766 -1.24775 2.98591 2.96595 0.89054 -1.15899 -1.27041 2.93736 0.88783 -0.63606 2.51141 1.46326 -1.67246 -2.80229 0.34518 2.68971 -0.50438 -1.48664 1.60246 0.48674 -2.70734 -2.80286 0.39530 0.33218 -2.75285 3.13104 -0.06511 -0.00402 3.08301 -0.17835 2.97574 3.01728 -0.11181 3.13394 -0.02029 -0.02017 3.10878 -3.13083 -0.00005 0.02181 -3.13061 0.00428 3.13283 -3.12438 0.00417 -0.00719 3.13427 -3.13799 0.00347 -3.13777 0.01710 0.01100 -3.11731 3.13922 -0.00223 -0.00954 3.13219 0.00016 0.00015 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00010 0.00013 0.00009 0.00001 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00012 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00016 -0.00011 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 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0.00018 0.00042 0.00032 0.00043 0.00034 0.00045 -0.00020 -0.00044 0.00061 0.00037 0.00004 -0.00008 -0.00077 -0.00088 2.41380 2.63558 2.77767 2.77644 2.91252 2.91774 2.09210 2.09489 2.91537 2.09152 2.09502 2.91008 2.10136 2.09127 2.91198 2.10035 2.08719 2.80569 2.63412 2.76192 2.08741 2.70601 2.71100 2.64726 2.06558 2.64424 2.07544 2.70968 2.71051 2.06701 2.06663 2.09439 2.09502 2.08113 2.09555 2.08097 2.09517 2.09652 2.09796 2.08871 1.91264 1.92922 1.91560 1.91311 1.92121 1.87175 1.92161 1.93801 1.90451 1.91574 1.91763 1.86551 1.99665 1.87818 1.92186 1.89718 1.91029 1.85388 2.02560 1.90075 1.95764 1.84295 1.87057 1.85585 2.03988 2.03241 2.21087 2.04287 2.16874 2.07028 2.40514 1.95105 1.92602 2.22761 2.02633 2.02919 2.12091 2.06077 2.10143 2.14307 2.07255 2.06752 2.11991 2.11701 2.04624 2.12438 2.06289 2.09584 2.10232 2.07775 2.10311 1.94858 1.95105 1.91035 1.88319 1.88411 1.88421 1.95013 1.91023 1.95030 1.88387 1.88397 1.88291 0.01428 -3.13562 -3.12964 0.00365 1.03217 -1.07930 3.11718 -2.10711 2.06460 -0.02209 -1.06153 3.13603 1.05151 2.07774 -0.00788 -2.09240 -1.04656 3.11127 1.05939 3.12627 1.00092 -1.05096 1.06519 -1.06017 -3.11205 0.96802 -1.14189 3.12784 3.08809 0.97819 -1.03527 -1.14034 3.03295 1.01949 0.82637 -1.24936 2.98451 2.96491 0.88918 -1.16014 -1.27167 2.93579 0.88647 -0.63760 2.50995 1.46176 -1.67387 -2.80361 0.34394 2.69039 -0.50362 -1.48576 1.60342 0.48767 -2.70634 -2.80210 0.39598 0.33285 -2.75226 3.13154 -0.06413 -0.00343 3.08409 -0.17934 2.97441 3.01580 -0.11363 3.13313 -0.02127 -0.02064 3.10815 -3.13022 0.00053 0.02211 -3.13032 0.00429 3.13308 -3.12420 0.00459 -0.00687 3.13470 -3.13765 0.00392 -3.13797 0.01666 0.01161 -3.11694 3.13926 -0.00231 -0.01030 3.13132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000046 0.006942 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.419269e-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 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 8 13 16 17 4 5 18 19 6 20 21 7 22 23 8 24 25 8 9 10 26 11 12 14 27 15 28 14 15 29 30 31 32 33 34 35 36 1.2772 1.3945 1.4698 1.4693 1.5412 1.5439 1.1071 1.1086 1.5426 1.1068 1.1086 1.5399 1.112 1.1067 1.5411 1.1115 1.1045 1.4847 1.3939 1.4615 1.1046 1.432 1.4346 1.4009 1.0931 1.3993 1.0983 1.4338 1.4343 1.0938 1.0936 1.1083 1.1086 1.1013 1.109 1.1012 1.1086 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 13 13 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 1 1 6 7 7 10 9 9 11 10 10 14 10 10 15 2 2 14 11 11 13 12 12 13 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 6 7 7 10 26 26 11 12 12 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.0858 120.215 119.6971 109.591 110.535 109.7445 109.6139 110.0811 107.2468 110.0899 111.0329 109.1235 109.7664 109.8797 106.8909 114.4178 107.6072 110.1163 108.6884 109.4476 106.2183 116.0469 108.9072 112.1799 105.5837 107.1775 106.333 116.8895 116.4561 126.6534 117.059 124.2571 118.6092 137.8051 111.7832 110.355 127.6324 116.0951 116.269 121.5155 118.074 120.4065 122.7866 118.747 118.4636 121.431 121.3176 117.2501 121.7161 118.2076 120.0721 120.4487 119.0482 120.5032 111.6546 111.7745 109.4646 107.8923 107.9453 107.964 111.7476 109.4468 111.7397 107.9419 107.944 107.8705 -DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 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 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 26 26 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 2 2 15 15 2 2 14 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 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 10 26 10 26 11 12 11 12 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 1.0102 -179.4177 -179.5209 0.0512 59.0517 -61.9156 178.5185 -120.4199 118.6128 -0.9532 -60.8774 179.613 60.1976 118.5935 -0.916 -120.3315 -59.9858 178.249 60.6809 179.097 57.3318 -60.2363 61.0088 -60.7564 -178.3245 55.4034 -65.4785 179.1618 176.8766 55.9947 -59.3651 -65.3874 173.7307 58.3709 47.4216 -71.4908 171.0801 169.9365 51.0241 -66.4051 -72.7894 168.2982 50.869 -36.4435 143.8931 83.8387 -95.8247 -160.5592 19.7774 154.1088 -28.899 -85.178 91.8142 27.8884 -155.1194 -160.5919 22.6491 19.0324 -157.7266 179.3954 -3.7305 -0.2303 176.6437 -10.2186 170.4976 172.8775 -6.4063 179.5617 -1.1625 -1.1555 178.1202 -179.3832 -0.0031 1.2493 -179.3706 0.2451 179.4979 -179.014 0.2388 -0.4119 179.5803 -179.7937 0.1985 -179.781 0.9798 0.6302 -178.609 179.8643 -0.1278 -0.5464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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1.542607 2.967866 0.000000 2.443471 6.907139 2.592464 3.006306 1.539934 2.602014 0.000000 1.277194 7.213383 2.975816 2.615759 2.577593 1.541051 1.484738 0.000000 3.057648 5.753182 3.768844 4.387283 2.495417 3.900356 1.393937 2.572651 0.000000 3.312986 4.297688 5.149223 5.615471 3.946395 4.835962 2.664160 3.369591 1.461513 0.000000 2.893086 3.750641 5.904909 6.033950 4.863104 4.951633 3.379369 3.482696 2.596591 1.431965 0.000000 4.744721 3.738411 6.123767 6.814435 4.852951 6.162890 3.831864 4.744711 2.457377 1.434624 2.434566 0.000000 5.358014 1.394532 8.005317 8.366713 6.849184 7.353572 5.521784 5.899799 4.359180 2.903178 2.475918 2.459562 0.000000 4.113484 2.466977 7.279058 7.413571 6.226001 6.270285 4.764447 4.841344 3.856584 2.471865 1.400863 2.800813 1.433830 0.000000 5.586763 2.466048 7.462174 8.068404 6.222710 7.274137 5.103412 5.826171 3.772638 2.488008 2.828291 1.399268 1.434334 2.448777 0.000000 6.825961 1.469846 10.127249 10.259458 9.071814 9.043762 7.633027 7.672232 6.639080 5.189314 4.280134 4.941087 2.481980 2.879551 3.809497 0.000000 7.838530 1.469266 10.267538 10.762319 9.070216 9.795998 7.858215 8.354354 6.589462 5.197950 4.958828 4.279084 2.483084 3.810415 2.879817 2.541453 0.000000 5.294509 10.313497 1.107087 2.190442 2.181041 3.496586 3.533753 4.025979 4.608372 6.041627 6.896069 6.906206 8.925101 8.268500 8.279939 11.115753 11.126933 0.000000 4.473657 9.266848 1.108569 2.181435 2.188153 2.775465 2.897182 3.252416 3.905137 5.176350 5.935079 6.072542 7.916963 7.247236 7.364221 10.018671 10.112205 1.783905 0.000000 4.563199 10.645179 2.196544 1.106799 3.495639 2.181616 4.042142 3.545198 5.404736 6.607996 6.979730 7.797473 9.311574 8.334990 9.037327 11.144535 11.702326 2.529785 2.540177 0.000000 3.973285 10.039231 2.173449 1.108616 2.754510 2.184429 3.331633 2.981659 4.688588 5.926498 6.324440 7.137442 8.686122 7.710547 8.397306 10.566124 11.096132 2.520019 3.092582 1.779621 0.000000 4.092192 8.681743 2.158455 2.774929 1.111987 3.402974 2.169166 3.026050 3.044724 4.436136 5.293073 5.339117 7.296874 6.649078 6.690504 9.487645 9.515984 2.458817 3.084334 3.771389 2.544780 0.000000 4.595684 8.197093 2.187180 3.487924 1.106668 3.967206 2.175067 3.479150 2.567750 3.988191 5.142614 4.587907 6.818700 6.418479 5.985478 9.171262 8.863351 2.517024 2.518525 4.351015 3.770830 1.774440 0.000000 2.845120 8.661807 2.854794 2.173980 3.496566 1.111479 3.072310 2.128502 4.215528 5.038480 5.126662 6.297912 7.410509 6.365188 7.350337 9.042185 9.792670 3.840137 2.654146 2.449046 3.088165 4.173996 4.326934 0.000000 2.505886 9.032102 3.501587 2.210425 3.917595 1.104498 3.457622 2.144788 4.698555 5.476457 5.344112 6.870410 7.799503 6.590393 7.889325 9.270806 10.272024 4.364021 3.826025 2.593285 2.499318 4.151364 4.969205 1.773631 0.000000 4.125079 6.148891 3.889680 4.823401 2.515990 4.641822 2.075089 3.485328 1.104603 2.116424 3.476802 2.492978 4.788932 4.580943 3.891552 7.204438 6.770903 4.526776 4.020165 5.817446 5.096082 3.027607 2.119502 4.944005 5.530583 0.000000 1.954790 4.634163 5.574672 5.438275 4.695324 4.222982 3.164874 2.822945 2.845392 2.172213 1.093055 3.424683 3.465299 2.169605 3.921174 4.912513 5.933744 6.608274 5.672833 6.344765 5.693114 5.071221 5.200279 4.460749 4.452657 3.890886 0.000000 5.392525 4.614747 5.987155 6.894218 4.687618 6.471191 3.988526 5.151188 2.629039 2.186287 3.433810 1.098257 3.445154 3.899028 2.151502 5.912913 4.898478 6.634715 5.928943 7.865011 7.214453 5.171265 4.185916 6.614155 7.287708 2.180358 4.337292 0.000000 4.333939 2.720112 7.937806 7.887469 6.979271 6.619315 5.466976 5.275277 4.738000 3.447098 2.146493 3.894289 2.196390 1.093833 3.449362 2.528243 4.183438 8.965457 7.916338 8.761104 8.163243 7.368130 7.287803 6.699002 6.774854 5.557753 2.471207 4.992527 0.000000 6.652722 2.725683 8.228458 8.955539 6.968255 8.245826 5.983176 6.820712 4.611013 3.464552 3.921578 2.154033 2.201274 3.451909 1.093585 4.189404 2.535704 8.976979 8.097742 9.919773 9.289966 7.430988 6.590568 8.299137 8.910311 4.517975 5.014361 2.453704 4.373920 0.000000 6.489126 2.142682 9.884369 9.942945 8.965544 8.645278 7.485252 7.375087 6.610936 5.209561 4.178633 5.149431 2.807890 2.856505 4.165872 1.108316 3.288824 10.915342 9.697210 10.757359 10.330380 9.465798 9.126735 8.537475 8.838662 7.272694 4.678030 6.160772 2.322161 4.672859 0.000000 6.584689 2.144412 10.114110 10.133173 9.023802 8.910889 7.570055 7.522074 6.654412 5.248251 4.212136 5.178085 2.829062 2.883077 4.186618 1.108643 3.279367 11.099390 10.117764 11.043856 10.335442 9.325797 9.214761 9.024948 9.039920 7.285096 4.704242 6.188840 2.328939 4.685645 1.792332 0.000000 7.924413 2.109993 11.187896 11.349605 10.120172 10.134660 8.700029 8.767982 7.665532 6.206970 5.364620 5.820342 3.386730 3.964474 4.575788 1.101284 2.575803 12.167854 11.054907 12.230675 11.663119 10.539201 10.174118 10.108391 10.361724 8.170990 6.013707 6.723088 3.616563 4.740002 1.786988 1.787466 0.000000 8.023744 2.143819 10.118540 10.722302 8.986981 9.802867 7.845013 8.420915 6.560144 5.244055 5.189190 4.204216 2.823375 4.182211 2.875952 3.279243 1.108963 10.955313 9.860185 11.621516 11.145387 9.533080 8.688939 9.702752 10.366756 6.651947 6.204050 4.684624 4.681884 2.339383 3.760106 4.161046 3.335814 0.000000 8.675820 2.109194 11.297877 11.736320 10.119294 10.708800 8.867383 9.277977 7.629589 6.213009 5.834315 5.362206 3.387155 4.576084 3.964554 2.575198 1.101193 12.178912 11.132574 12.664324 12.068517 10.557611 9.943359 10.685965 11.128299 7.853289 6.742126 5.999650 4.732631 3.624009 3.361272 3.335524 2.133095 1.787400 0.000000 8.065159 2.143472 10.298348 10.855935 8.999532 9.997942 7.882632 8.509996 6.560137 5.241343 5.181964 4.196495 2.818552 4.174397 2.867341 3.289486 1.108641 11.092809 10.230595 11.844655 11.106483 9.348008 8.735010 10.095925 10.500783 6.619815 6.190952 4.677224 4.667678 2.327780 4.170901 3.761101 3.361902 1.793442 1.786329 0.000000 1.4238057 0.1801655 0.1624430 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= 201 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8533 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.644260089163 -711.718735066416 -0.074474977253 -711.898694422139 -0.179959355722 -711.204614363046 0.694080059093 -711.888154881195 -0.683540518149 -711.970485292623 -0.082330411428 -711.971173053147 -0.000687760524 -711.971307124274 -0.000134071127 -711.971332635312 -0.000025511037 -711.971318035320 0.000014599992 -711.971318207226 -0.000000171906 -711.971318386231 -0.000000179005 -711.971318600738 -0.000000214506 -711.971318625358 -0.000000024620 -711.971318627135 -0.000000001778 -711.971318627283 -0.000000000148 -711.971318627284 0.000000000000 -711.971318627267 0.000000000017 -711.971318627 18 7.089736914221e+02 -3.953900971724e+03 1.384192559188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51270067e-03 -6.58086104e-01 -7.59637031e-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 8 7 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 0.042105265 0.009985476 0.066323429 0.001093286 -0.022132422 0.004423162 -0.008995595 -0.000017343 -0.003573880 -0.010614407 -0.004202983 -0.001500093 -0.006312643 0.008217984 -0.005357597 0.000339345 -0.012348157 0.005150494 -0.019382451 -0.000142592 0.010106166 -0.033181459 -0.011675516 -0.053601570 0.021209436 0.007423653 -0.011204430 -0.010033316 0.003203744 -0.002341678 -0.002884740 0.002441508 0.013478464 0.000407311 0.001506286 -0.005446119 0.018726932 0.004577408 0.000585320 0.003922693 -0.001310034 0.004400122 0.003750164 -0.002734798 -0.004580732 0.002387949 0.015255370 -0.002714846 0.002898431 0.015080700 -0.002954561 -0.001235088 0.000309819 0.000349587 0.001586301 -0.000344221 0.000088276 -0.000294338 -0.000276592 -0.000076166 0.000996823 0.001253346 -0.000023801 -0.002423812 -0.001843420 0.000802315 0.002323647 -0.000448272 -0.000340841 -0.000818689 0.002087629 -0.003115463 0.001567547 0.003323936 0.000107735 -0.005660542 -0.000823910 -0.003518699 0.002203155 -0.000166776 -0.003404884 -0.002380789 0.000026924 -0.004180380 0.000097730 0.000448237 0.002692206 0.000599299 -0.001088296 -0.003304005 -0.003806515 -0.005960440 0.000906373 0.002122840 -0.002003602 -0.000199462 0.000833406 -0.000269911 -0.001712858 -0.003872345 -0.006051889 0.001115361 0.000536031 0.000430607 0.001604660 0.002189139 -0.001731454 0.001018392 0.066323429 0.011430755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.992571229853 -711.992834785440 -0.000263555586 -711.992823998911 0.000010786529 -711.992837194224 -0.000013195313 -711.992871077968 -0.000033883744 -711.992870580736 0.000000497232 -711.992871452093 -0.000000871357 -711.992871546388 -0.000000094295 -711.992871581083 -0.000000034695 -711.992871585335 -0.000000004252 -711.992871585374 -0.000000000039 -711.992871585386 -0.000000000013 -711.992871585386 0.000000000001 -711.992871585 13 7.082691420907e+02 -3.895542074527e+03 1.355516232716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 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 -18.725918 -14.030494 -9.963807 -9.946081 -9.935758 -9.934082 -9.905412 -9.900239 -9.900043 -9.899934 -9.895873 -9.892037 -9.890754 -9.889939 -9.888974 -9.887235 -9.883637 -0.917598 -0.872883 -0.764561 -0.744099 -0.704979 -0.678554 -0.672545 -0.655713 -0.646775 -0.616637 -0.574277 -0.546011 -0.533107 -0.524902 -0.503309 -0.475794 -0.449830 -0.437654 -0.419727 -0.414477 -0.405701 -0.395791 -0.388321 -0.375549 -0.373067 -0.369912 -0.367490 -0.363813 -0.352082 -0.349168 -0.343129 -0.331968 -0.324148 -0.323155 -0.315837 -0.291134 -0.283244 -0.281238 -0.273083 -0.271042 -0.264975 -0.216702 -0.212017 -0.174967 -0.160283 -0.081156 -0.025560 -0.011624 0.045527 0.065641 0.077595 0.091366 0.099179 0.101919 0.110837 0.115093 0.120656 0.125718 0.130394 0.132815 0.136992 0.138345 0.156518 0.158548 0.164227 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22.521038 22.554644 22.565040 22.587366 22.594546 22.619171 22.631025 22.668674 22.675349 22.690465 22.764586 22.801764 22.808629 31.546523 41.595490 29.116825 22.047349 15.956429 15.956911 15.957801 15.957810 15.954278 15.954204 15.955014 15.954708 15.954196 15.957102 15.954125 15.958393 15.958139 15.955899 15.953240 2.606109 1.834307 1.512060 1.412469 1.513719 1.461511 1.540999 1.584874 1.558859 1.557179 1.581658 1.398514 1.467443 1.476365 1.386336 1.140463 1.353831 1.337211 1.005225 1.270372 1.201853 1.203468 1.341426 1.053876 1.371487 0.996592 1.198907 1.244411 1.234163 1.485165 1.221016 1.503051 1.211395 1.219243 1.574583 1.360809 1.233921 1.381138 1.433121 1.435246 1.332457 1.142910 1.383381 2.335693 1.533335 1.696619 1.358977 1.673677 1.646192 1.449744 1.129093 1.204018 1.202658 1.154651 1.061070 1.164714 1.360481 1.213723 1.174858 1.340945 0.829210 1.213648 1.242945 1.246964 1.015048 1.174219 1.280731 1.387970 1.433357 1.294162 1.378041 1.300244 1.331859 1.566140 1.317943 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57.390752 57.399551 57.398358 57.384617 80.069617 105.842192 7.082691420907D+02 PT2991.900S 2018-04-16T07:01:12.000+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 O N 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 -0.182838 -0.172584 -0.404894 -0.410365 -0.588786 -0.505490 0.385827 0.071746 -0.504942 0.404928 -0.399625 -0.439871 0.462563 -0.388566 -0.371852 -0.646032 -0.644373 0.217575 0.210237 0.220158 0.212243 0.220281 0.223881 0.230832 0.240476 0.234897 0.285845 0.234870 0.223929 0.218782 0.224141 0.234155 0.223883 0.223186 0.224892 0.230887 0.00000 -9.93408 -9.90541 -9.90024 -9.90004 -9.89993 -9.89587 -9.89204 -9.89075 -9.88994 -9.88897 -9.88724 -9.88364 -0.91760 -0.87288 -0.76456 -0.74410 -0.70498 -0.67855 -0.67255 -0.65571 -0.64678 -0.61664 -0.57428 -0.54601 -0.53311 -0.52490 -0.50331 -0.47579 -0.44983 -0.43765 -0.41973 -0.41448 -0.40570 -0.39579 -0.38832 -0.37555 -0.37307 -0.36991 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1.03728 1.05060 1.05697 1.08177 1.09320 1.09566 1.10250 1.11834 1.12157 1.12940 1.13744 1.14819 1.16358 1.17285 1.18603 1.24120 1.29777 1.30529 1.34105 1.37250 1.38373 1.42533 1.47809 1.48216 1.56110 1.79423 22.31261 22.48641 22.52104 22.55464 22.56504 22.58737 22.59455 22.61917 22.63103 22.66867 22.67535 22.69046 22.76459 22.80176 22.80863 31.54652 41.59549 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 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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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85918 0.96833 0.88674 1.17417 1.05227 1.14701 0.32842 0.39272 0.33473 1.15908 0.83121 0.80891 0.70151 0.94887 1.19419 0.95008 0.08322 0.40515 0.06586 1.17430 0.81427 0.72253 0.63071 0.88399 0.90025 0.87195 0.13176 0.17504 0.09647 1.17429 0.81428 0.72287 0.62710 0.88321 0.91267 0.86146 0.15113 0.19123 0.05778 1.17428 0.81416 0.72198 0.66904 0.86780 0.89375 0.90414 0.10169 0.18676 0.21604 1.17428 0.81414 0.72622 0.64000 0.85510 0.89739 0.92327 0.06401 0.18708 0.21355 1.17438 0.81388 0.74558 0.44147 0.90115 0.80902 0.86909 -0.11874 0.16794 -0.10263 1.17464 0.81375 0.78589 0.40258 0.86885 0.72105 0.86194 0.04792 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0.51061 0.25313 0.51331 0.26853 0.51072 0.25249 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 O N 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 -0.276086 -0.148091 -0.401272 -0.396020 -0.549631 -0.495043 0.298864 0.039377 -0.378142 0.474279 -0.396083 -0.433263 0.404089 -0.375577 -0.381918 -0.646701 -0.645098 0.209120 0.202864 0.210918 0.203027 0.213474 0.208122 0.225988 0.242100 0.189589 0.326244 0.216052 0.236528 0.235383 0.240447 0.238804 0.216443 0.236263 0.218158 0.236792 0.00000 1.21169316e+00 -6.68535302e-02 -9.91114283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0798 -0.1699 -2.5192 3.9825 -64.1268 -104.4183 -101.4712 -2.7560 1.8544 -2.4477 25.8787 -14.4129 -11.4658 -2.7560 1.8544 -2.4477 122.6780 16.4992 -24.6172 -9.2645 -11.3824 -0.9937 23.2024 12.5937 1.4338 -4.4221 -6492.0924 -285.4937 -981.9711 -26.8091 208.5754 54.6857 128.3115 286.5559 120.0663 -1317.3559 -1356.6861 -213.1044 8.3036 94.4765 9.0885 0 -711.9928716 6.532E-9 4.409E-5 19.2401541,-10.7156194,-8.5245347,-2.0490259,1.3787107,-1.819798 C01 [X(C15H19N1O1)] 1.2116932 -0.0668535 -0.9911143 @ 0.000066621 -0.000028552 0.000154028 0.000119206 -0.000146781 -0.000027086 -0.000025391 -0.000000586 0.000002076 -0.000038462 -0.000014603 -0.000042019 0.000069426 -0.000031712 0.000038887 0.000113350 -0.000041392 -0.000050021 -0.000080113 -0.000056520 -0.000046653 -0.000167802 0.000125426 -0.000014602 -0.000003766 -0.000045795 -0.000058255 -0.000036378 0.000003883 -0.000027992 0.000061157 -0.000016748 0.000013874 0.000023546 -0.000009439 0.000042687 -0.000006404 -0.000040012 -0.000039289 -0.000088097 0.000048167 0.000057327 -0.000010335 0.000018323 -0.000018101 0.000054290 0.000044181 0.000026188 0.000011516 0.000020072 0.000027824 0.000002973 -0.000009609 -0.000021937 0.000001933 -0.000006301 -0.000014493 0.000007525 0.000011127 0.000022997 -0.000013247 0.000017791 0.000016493 -0.000004863 0.000031249 -0.000001660 -0.000001645 0.000023096 -0.000005969 -0.000031115 -0.000009469 0.000009980 -0.000004789 0.000008082 0.000014304 0.000011294 0.000034301 -0.000004240 0.000024637 0.000055892 0.000002815 -0.000010254 -0.000004176 -0.000030963 -0.000030845 -0.000031097 -0.000011135 0.000019629 -0.000005675 -0.000016388 -0.000028065 -0.000005466 0.000002606 0.000031977 0.000007573 -0.000011712 0.000002331 0.000043848 -0.000010298 -0.000021022 0.000002441 0.000007484 -0.000003370 -0.000029897 0.000009941 -0.000015444 0.000038377 0.000003299 210.1665999999999 AuxInfo=1/0/N:16,17,3,4,5,6,11,12,14,15,9,10,7,13,8,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36O1NCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s7;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000286705 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,3,4,5,6,11,12,14,15,9,10,7,13,8,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36O1NCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s7;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27868.inp" -scrdir="/scratch/" chk=000286705-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 000286705 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 16 14 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 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 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 (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| 0.000246 0.000062 0.078495 0.015494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.896002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.7638198138 208 484 208 62 62 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 36 36 36 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,3,4,5,6,11,12,14,15,9,10,7,13,8,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36O1NCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s7;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.571053 0.000000 4.249773 9.386358 0.000000 3.726592 9.717772 1.541217 0.000000 3.761174 8.243575 1.543942 2.520883 0.000000 2.407650 8.646282 2.527509 1.542607 2.967866 0.000000 2.443470 6.907138 2.592465 3.006307 1.539935 2.602015 0.000000 1.277194 7.213383 2.975816 2.615759 2.577593 1.541051 1.484737 0.000000 3.057648 5.753181 3.768844 4.387283 2.495417 3.900356 1.393937 2.572652 0.000000 3.312987 4.297688 5.149223 5.615471 3.946395 4.835963 2.664159 3.369592 1.461513 0.000000 2.893087 3.750640 5.904909 6.033950 4.863104 4.951634 3.379369 3.482697 2.596592 1.431966 0.000000 4.744721 3.738410 6.123767 6.814435 4.852952 6.162891 3.831864 4.744712 2.457377 1.434624 2.434565 0.000000 5.358014 1.394532 8.005317 8.366713 6.849184 7.353573 5.521783 5.899799 4.359180 2.903179 2.475918 2.459562 0.000000 4.113485 2.466976 7.279058 7.413572 6.226002 6.270286 4.764447 4.841344 3.856585 2.471866 1.400863 2.800813 1.433830 0.000000 5.586763 2.466048 7.462174 8.068404 6.222710 7.274137 5.103412 5.826171 3.772638 2.488008 2.828291 1.399268 1.434335 2.448777 0.000000 6.825962 1.469847 10.127249 10.259458 9.071814 9.043763 7.633027 7.672233 6.639081 5.189315 4.280134 4.941087 2.481981 2.879551 3.809497 0.000000 7.838530 1.469267 10.267538 10.762319 9.070217 9.795999 7.858215 8.354354 6.589463 5.197950 4.958828 4.279084 2.483085 3.810415 2.879817 2.541453 0.000000 5.294509 10.313497 1.107088 2.190443 2.181041 3.496586 3.533754 4.025979 4.608372 6.041626 6.896070 6.906206 8.925101 8.268501 8.279940 11.115754 11.126934 0.000000 4.473656 9.266848 1.108568 2.181435 2.188152 2.775465 2.897182 3.252416 3.905136 5.176350 5.935079 6.072542 7.916962 7.247236 7.364221 10.018671 10.112205 1.783905 0.000000 4.563199 10.645178 2.196544 1.106799 3.495639 2.181616 4.042142 3.545197 5.404736 6.607996 6.979731 7.797474 9.311574 8.334990 9.037327 11.144536 11.702327 2.529785 2.540178 0.000000 3.973285 10.039231 2.173450 1.108615 2.754510 2.184429 3.331634 2.981659 4.688589 5.926498 6.324441 7.137442 8.686123 7.710547 8.397306 10.566125 11.096133 2.520020 3.092582 1.779621 0.000000 4.092192 8.681743 2.158456 2.774929 1.111987 3.402975 2.169167 3.026049 3.044724 4.436136 5.293073 5.339117 7.296873 6.649078 6.690504 9.487645 9.515984 2.458818 3.084334 3.771390 2.544780 0.000000 4.595683 8.197093 2.187180 3.487924 1.106668 3.967207 2.175068 3.479149 2.567750 3.988191 5.142615 4.587907 6.818701 6.418480 5.985479 9.171263 8.863352 2.517024 2.518524 4.351015 3.770830 1.774440 0.000000 2.845120 8.661806 2.854795 2.173981 3.496567 1.111479 3.072310 2.128502 4.215529 5.038480 5.126662 6.297912 7.410508 6.365188 7.350337 9.042185 9.792670 3.840138 2.654146 2.449046 3.088166 4.173997 4.326934 0.000000 2.505886 9.032102 3.501587 2.210425 3.917595 1.104497 3.457621 2.144788 4.698555 5.476457 5.344112 6.870410 7.799503 6.590393 7.889325 9.270806 10.272025 4.364021 3.826024 2.593284 2.499318 4.151365 4.969204 1.773630 0.000000 4.125079 6.148891 3.889680 4.823401 2.515991 4.641823 2.075089 3.485329 1.104603 2.116424 3.476803 2.492978 4.788932 4.580943 3.891551 7.204438 6.770903 4.526776 4.020165 5.817446 5.096083 3.027607 2.119502 4.944006 5.530583 0.000000 1.954790 4.634163 5.574672 5.438275 4.695324 4.222982 3.164873 2.822945 2.845392 2.172214 1.093055 3.424682 3.465298 2.169606 3.921174 4.912514 5.933745 6.608274 5.672832 6.344765 5.693114 5.071221 5.200279 4.460748 4.452657 3.890886 0.000000 5.392524 4.614746 5.987155 6.894218 4.687618 6.471191 3.988526 5.151188 2.629039 2.186286 3.433811 1.098258 3.445154 3.899028 2.151502 5.912914 4.898478 6.634715 5.928942 7.865012 7.214454 5.171265 4.185917 6.614155 7.287708 2.180357 4.337292 0.000000 4.333939 2.720112 7.937806 7.887469 6.979270 6.619315 5.466975 5.275277 4.738000 3.447098 2.146492 3.894289 2.196390 1.093833 3.449362 2.528244 4.183439 8.965457 7.916337 8.761104 8.163243 7.368129 7.287803 6.699001 6.774854 5.557753 2.471207 4.992526 0.000000 6.652722 2.725683 8.228458 8.955539 6.968255 8.245827 5.983176 6.820713 4.611013 3.464552 3.921579 2.154034 2.201275 3.451909 1.093585 4.189405 2.535704 8.976979 8.097741 9.919774 9.289966 7.430988 6.590569 8.299137 8.910311 4.517975 5.014361 2.453704 4.373920 0.000000 6.489126 2.142682 9.884369 9.942945 8.965544 8.645279 7.485251 7.375088 6.610936 5.209562 4.178633 5.149431 2.807890 2.856505 4.165873 1.108317 3.288825 10.915342 9.697209 10.757359 10.330380 9.465798 9.126736 8.537474 8.838662 7.272695 4.678031 6.160772 2.322161 4.672859 0.000000 6.584690 2.144412 10.114110 10.133173 9.023802 8.910889 7.570054 7.522075 6.654412 5.248252 4.212136 5.178085 2.829062 2.883077 4.186618 1.108643 3.279367 11.099390 10.117763 11.043857 10.335442 9.325797 9.214761 9.024948 9.039920 7.285096 4.704243 6.188840 2.328940 4.685644 1.792332 0.000000 7.924413 2.109993 11.187896 11.349605 10.120172 10.134660 8.700029 8.767982 7.665533 6.206970 5.364620 5.820341 3.386730 3.964474 4.575788 1.101284 2.575803 12.167854 11.054907 12.230675 11.663120 10.539201 10.174118 10.108391 10.361724 8.170990 6.013707 6.723088 3.616564 4.740002 1.786989 1.787466 0.000000 8.023743 2.143818 10.118540 10.722302 8.986981 9.802867 7.845012 8.420915 6.560144 5.244054 5.189189 4.204216 2.823375 4.182210 2.875952 3.279243 1.108963 10.955313 9.860184 11.621516 11.145387 9.533079 8.688939 9.702751 10.366755 6.651946 6.204049 4.684624 4.681883 2.339382 3.760106 4.161045 3.335814 0.000000 8.675819 2.109194 11.297877 11.736320 10.119294 10.708800 8.867382 9.277977 7.629589 6.213009 5.834315 5.362206 3.387155 4.576084 3.964554 2.575197 1.101193 12.178912 11.132573 12.664324 12.068517 10.557611 9.943360 10.685964 11.128299 7.853289 6.742126 5.999650 4.732630 3.624009 3.361271 3.335524 2.133094 1.787400 0.000000 8.065158 2.143473 10.298348 10.855935 8.999532 9.997942 7.882632 8.509996 6.560137 5.241343 5.181964 4.196494 2.818552 4.174397 2.867341 3.289486 1.108640 11.092809 10.230594 11.844655 11.106483 9.348007 8.735011 10.095924 10.500783 6.619815 6.190951 4.677224 4.667678 2.327780 4.170901 3.761100 3.361901 1.793442 1.786329 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,3,4,5,6,11,12,14,15,9,10,7,13,8,2,1/E:(1,2)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36O1NCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s7;s9;s10;s10;s2;s11s13;s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4238057 0.1801655 0.1624430 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= 9870 NPrTT= 49869 LenC2= 8533 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.670659377246 -711.702952376959 -0.032292999713 -711.872958507290 -0.170006130331 -709.603860401511 2.269098105778 -711.760557999646 -2.156697598134 -711.981571079128 -0.221013079482 -711.989103215277 -0.007532136149 -711.992222570756 -0.003119355479 -711.992776891714 -0.000554320958 -711.992786207363 -0.000009315649 -711.992789519169 -0.000003311806 -711.992863444756 -0.000073925587 -711.992863601114 -0.000000156358 -711.992863641234 -0.000000040120 -711.992863728001 -0.000000086767 -711.992863752819 -0.000000024818 -711.992863753278 -0.000000000459 -711.992863753360 -0.000000000081 -711.992863753346 0.000000000014 -711.992863753356 -0.000000000010 -711.992863753 20 7.082691770649e+02 -3.895542039891e+03 1.355516179259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812869. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.60D+03 3.65D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 4.64D+02 4.17D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.55D+00 1.51D-01. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 5.82D-04 2.98D-03. 60 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 5.63D-08 1.60D-05. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 3.67D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.61D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.510 -3.145 166.272 4.174 -0.677 98.072 732.987 -26.987 338.142 20.604 -8.472 161.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.500S 2018-04-16T07:09:56.000+02:00 -18.72593 -14.03049 -9.96381 -9.94608 -9.93576 -9.93408 -9.90541 -9.90024 -9.90005 -9.89993 -9.89587 -9.89204 -9.89075 -9.88994 -9.88898 -9.88723 -9.88363 -0.91760 -0.87288 -0.76456 -0.74410 -0.70498 -0.67855 -0.67255 -0.65571 -0.64678 -0.61664 -0.57428 -0.54601 -0.53311 -0.52490 -0.50331 -0.47579 -0.44983 -0.43765 -0.41972 -0.41448 -0.40570 -0.39579 -0.38832 -0.37555 -0.37307 -0.36991 -0.36749 -0.36381 -0.35208 -0.34917 -0.34313 -0.33197 -0.32415 -0.32316 -0.31584 -0.29114 -0.28325 -0.28124 -0.27309 -0.27104 -0.26498 -0.21670 -0.21202 -0.17498 -0.16028 -0.08115 -0.02556 -0.01163 0.04553 0.06565 0.07760 0.09137 0.09918 0.10192 0.11084 0.11509 0.12067 0.12572 0.13040 0.13282 0.13703 0.13835 0.15651 0.15855 0.16423 0.16558 0.17994 0.18026 0.18450 0.19479 0.19683 0.20310 0.20667 0.21191 0.21276 0.22530 0.22991 0.23420 0.23532 0.25509 0.26034 0.27170 0.27593 0.28430 0.29250 0.29321 0.30427 0.30716 0.31527 0.32022 0.32507 0.32747 0.33878 0.34490 0.34851 0.34985 0.35538 0.36153 0.36886 0.37641 0.38361 0.38913 0.39831 0.40358 0.41107 0.41905 0.42518 0.43471 0.43804 0.44910 0.45348 0.45828 0.46059 0.47134 0.48409 0.49039 0.51209 0.52129 0.52865 0.54779 0.56059 0.57603 0.59289 0.60193 0.62282 0.63243 0.64440 0.66310 0.67253 0.69380 0.72189 0.73730 0.76536 0.78852 0.80030 0.82012 0.84060 0.86119 0.89532 0.90808 0.93492 0.94461 0.96336 0.97406 0.98911 1.00671 1.01458 1.02554 1.03728 1.05061 1.05694 1.08177 1.09320 1.09566 1.10250 1.11834 1.12156 1.12941 1.13744 1.14820 1.16358 1.17283 1.18605 1.24119 1.29777 1.30529 1.34105 1.37251 1.38372 1.42532 1.47809 1.48216 1.56112 1.79425 22.31261 22.48641 22.52105 22.55464 22.56505 22.58736 22.59454 22.61917 22.63102 22.66867 22.67535 22.69046 22.76459 22.80176 22.80863 31.54652 41.59548 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 O N 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 -0.276056 -0.148202 -0.401300 -0.396016 -0.549558 -0.494953 0.298962 0.039211 -0.378169 0.474238 -0.396086 -0.433253 0.404195 -0.375608 -0.381901 -0.646489 -0.645110 0.209119 0.202851 0.210923 0.203015 0.213462 0.208123 0.225950 0.242079 0.189574 0.326252 0.216067 0.236531 0.235379 0.240408 0.238763 0.216373 0.236268 0.218154 0.236802 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 O N C C C C C C C C C C C C C C C -0.276056 -0.148202 0.010670 0.017922 -0.127974 -0.026923 0.298962 0.039211 -0.188594 0.474238 -0.069834 -0.217185 0.404195 -0.139078 -0.146522 0.049056 0.046113 0.00000 1.29048416e+00 -8.21964489e-01 3.37289864e-01 3.74509743e+02 -3.14534995e+00 1.66271756e+02 4.17441415e+00 -6.76679650e-01 9.80718980e+01 -14.8402 -8.7453 -0.0008 -0.0007 0.0003 4.2431 21.7718 40.9969 63.8964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2642 40.8938 63.8779 80.6710 91.0659 107.4505 113.3246 154.1471 189.9013 202.0096 219.7288 250.7785 276.7211 308.9770 341.8597 390.4803 396.9027 425.5100 439.9460 448.5852 475.6562 494.6567 534.2446 550.5315 620.7481 629.6818 643.5556 693.2591 723.6814 745.7855 805.5518 814.8125 821.0484 841.5808 884.0510 888.3595 930.2931 930.4094 941.8226 961.5358 977.1074 997.1539 1026.8135 1055.0703 1074.1287 1086.8051 1105.8751 1108.7744 1110.9773 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