Gaussian 09 GINC-KIMIK2121 CBGUSER 000158346 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11157.inp" -scrdir="/scratch/" chk=000158346.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158346 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 12 34 5 11 21 17 20 5 6 7 8 9 12 11 13 10 14 10 17 16 15 22 23 18 24 25 26 27 19 28 20 29 30 19 31 32 33 1.4194 0.9723 1.3752 1.3747 1.01 1.352 1.3489 1.3928 1.4105 1.4312 1.4006 1.4084 1.5004 1.3949 1.4108 1.4055 1.4969 1.4088 1.3962 1.3994 1.3995 1.089 1.0928 1.3994 1.0828 1.0953 1.0954 1.0934 1.3974 1.0848 1.3864 1.0848 1.0836 1.3929 1.0869 1.0869 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 11 17 5 5 6 2 2 4 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 1 1 6 6 22 7 7 18 8 8 8 25 25 26 11 11 19 10 10 20 3 3 9 13 13 19 15 15 18 3 3 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 11 21 21 20 6 7 7 4 8 8 9 12 12 11 13 13 10 14 14 10 17 17 9 16 16 7 15 15 6 22 23 22 23 23 18 24 24 25 26 27 26 27 27 19 28 28 20 29 29 9 30 30 19 31 31 18 32 32 16 33 33 108.4097 110.8287 125.2318 123.9395 116.3291 118.5577 107.4087 134.0336 107.2315 129.9124 122.8561 119.7387 120.5446 119.7167 107.352 134.0935 118.5545 118.2923 120.1516 121.5561 120.5003 122.0565 117.4432 120.0548 121.1069 118.8383 107.179 130.0599 122.7611 109.0538 109.7379 109.0132 112.3886 113.679 102.7806 119.3531 123.1264 117.5001 110.4089 110.4048 113.0914 109.3248 106.7161 106.7301 117.62 121.4306 120.9493 118.6533 122.9832 118.3635 124.5987 111.7041 123.6826 120.7326 119.5781 119.6884 120.9786 119.4301 119.5912 124.1374 115.163 120.6996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 11 11 21 21 5 5 21 21 20 20 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 5 10 10 10 6 6 17 17 6 6 10 10 8 8 9 9 2 2 7 7 7 7 24 24 11 11 28 28 10 10 29 29 13 13 31 31 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 5 5 5 5 11 11 11 11 17 17 20 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 6 22 23 4 8 4 8 7 15 7 15 9 30 16 33 2 8 2 8 9 12 9 12 11 13 11 13 10 14 10 14 10 17 10 17 1 22 23 1 22 23 2 15 2 15 18 24 18 24 9 16 9 16 25 26 27 25 26 27 8 16 8 16 3 30 3 30 20 29 20 29 19 28 19 28 19 31 19 31 18 32 18 32 3 33 3 33 15 32 15 32 48.4922 -75.0148 173.1323 0.016 -179.9917 -179.981 0.0113 0.0126 179.9981 -179.9904 -0.0049 0.0061 -178.6416 0.0001 -179.9984 179.9798 -0.0131 -0.0374 179.9696 -0.0137 -179.9907 -179.9908 0.0322 0.0453 -179.9667 -179.9758 0.0122 -179.9681 -0.0255 0.0231 179.9657 0.0301 -179.9828 -179.9928 -0.0056 -90.0172 31.9001 148.1249 90.0058 -148.0769 -31.8521 -0.0354 179.9778 179.9745 -0.0123 -179.9948 1.6891 -0.0078 -178.324 -0.0062 179.9834 -179.9479 0.0416 119.5612 -119.4324 0.072 -60.4981 60.5083 -179.9874 -0.0199 179.9902 179.9923 0.0025 -179.9949 -1.5049 -0.0074 178.4827 -179.9867 0.0152 0.003 -179.9951 -179.9697 0.0025 0.0139 179.9861 0.0262 -179.6191 178.4364 -1.2089 0.0049 179.9024 -179.9675 -0.0699 -0.0045 179.9939 179.9936 -0.008 -0.0249 -179.9223 179.62 -0.2774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9963 LenP2D= 32980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.30D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00767 0.00966 0.01408 0.01558 0.01688 0.01889 0.01939 0.01959 0.02020 0.02027 0.02040 0.02046 0.02063 0.02078 0.02080 0.02102 0.02109 0.02135 0.02144 0.02157 0.02173 0.02182 0.02254 0.02311 0.02357 0.03259 0.06427 0.07027 0.07149 0.07412 0.11543 0.14124 0.15094 0.15897 0.15960 0.15998 0.16000 0.16000 0.16002 0.16002 0.16014 0.16066 0.16162 0.16801 0.21352 0.22008 0.22409 0.22635 0.23427 0.24165 0.24399 0.24619 0.24840 0.24904 0.24966 0.25054 0.25174 0.28973 0.31403 0.32953 0.34189 0.34204 0.34431 0.34665 0.35005 0.35177 0.35240 0.35378 0.35413 0.35474 0.35559 0.35763 0.36441 0.37583 0.38891 0.41065 0.41448 0.41855 0.42758 0.43290 0.43820 0.44656 0.45056 0.45424 0.45702 0.45991 0.46118 0.46937 0.47188 0.48239 0.49297 0.50833 0.52827 0.53490 0.54212 RFO step: Lambda=-2.08602933D-08. 1 2 0.00041116 0.00000037 0.00000034 0.00000015 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 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 2.80295 1.87458 2.65397 2.65371 1.92092 2.54516 2.61949 2.74762 2.66022 2.77777 2.64575 2.72293 2.86731 2.71809 2.68040 2.71441 2.86663 2.75736 2.72327 2.71536 2.66280 2.09532 2.07604 2.66800 2.06786 2.09061 2.09022 2.08500 2.66864 2.06985 2.63266 2.06719 2.06908 2.68480 2.06910 2.07027 2.06983 1.89754 1.92054 2.18449 2.17811 2.04116 2.09902 1.86161 2.32255 1.88364 2.24193 2.15758 2.05662 2.08081 2.14575 1.86301 2.35017 2.06979 2.03048 2.13393 2.11877 2.10663 2.13397 2.04253 2.11548 2.12588 2.04183 1.89586 2.24889 2.13841 1.97583 1.91769 1.81646 1.90616 1.96818 1.87561 2.08199 2.12125 2.07994 1.94601 1.94510 1.96270 1.86971 1.86829 1.86689 2.05224 2.12135 2.10959 2.10071 2.09898 2.08349 2.18401 2.00671 2.09227 2.11105 2.08666 2.08547 2.11275 2.08440 2.08601 2.15584 2.01221 2.11511 0.74335 -1.39285 2.88649 0.01206 -3.13925 -3.13904 -0.00716 -0.00412 3.13043 -3.13625 -0.00170 0.00065 -3.11972 0.01543 -3.13412 3.12683 -0.00563 -0.01500 3.13572 0.03058 -3.11264 -3.11069 0.02927 0.01242 -3.10559 -3.12946 0.03572 3.13521 -0.00241 -0.01749 3.12809 -0.03266 3.09680 3.11063 -0.04310 -1.40040 0.74221 2.82619 1.73948 -2.40110 -0.31712 -0.00537 -3.14046 3.11712 -0.01798 3.13343 -0.00452 0.01756 -3.12039 0.01507 -3.12854 -3.13047 0.00911 2.07805 -2.11677 -0.02058 -1.05936 1.02900 3.12519 0.00982 -3.12986 -3.12026 0.02325 3.13329 -0.03049 -0.02002 3.09938 3.13413 -0.00371 -0.00939 3.13595 -3.12738 0.01030 0.00630 -3.13920 -0.00641 3.14036 3.13163 -0.00478 0.00553 3.14011 -3.13218 0.00240 -0.01083 3.13917 3.12704 -0.00614 -0.00554 -3.14011 3.13088 -0.00369 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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-0.00001 -0.00002 -0.00001 0.00003 -0.00244 -0.00223 -0.00232 0.00001 0.00007 0.00048 0.00054 -0.00001 -0.00004 -0.00048 -0.00051 -0.00017 0.00013 -0.00015 0.00011 -0.00013 -0.00019 0.00000 -0.00006 0.00014 0.00033 -0.00003 0.00016 0.00000 0.00018 0.00015 0.00033 -0.00001 0.00002 0.00006 0.00010 0.00002 0.00002 -0.00018 -0.00017 0.00087 0.00073 0.00059 0.00107 0.00092 0.00078 0.00001 0.00004 -0.00015 -0.00012 -0.00018 0.00007 0.00002 0.00027 0.00010 0.00011 0.00007 0.00008 0.00035 0.00037 0.00042 0.00039 0.00041 0.00045 -0.00015 -0.00015 -0.00015 -0.00016 0.00031 0.00000 0.00032 0.00001 -0.00013 -0.00010 -0.00012 -0.00009 0.00014 0.00006 0.00010 0.00002 0.00008 0.00011 -0.00016 -0.00013 0.00001 -0.00006 0.00008 0.00002 0.00030 0.00002 0.00026 -0.00001 -0.00010 -0.00003 -0.00013 -0.00006 2.80276 1.87455 2.65395 2.65370 1.92092 2.54511 2.61951 2.74765 2.66018 2.77772 2.64571 2.72295 2.86742 2.71802 2.68041 2.71446 2.86662 2.75730 2.72327 2.71535 2.66280 2.09530 2.07602 2.66799 2.06786 2.09061 2.09021 2.08500 2.66863 2.06984 2.63263 2.06719 2.06908 2.68478 2.06909 2.07026 2.06982 1.89763 1.92055 2.18446 2.17814 2.04116 2.09904 1.86161 2.32254 1.88361 2.24199 2.15755 2.05663 2.08071 2.14584 1.86303 2.35009 2.06984 2.03048 2.13397 2.11872 2.10660 2.13399 2.04254 2.11550 2.12586 2.04182 1.89585 2.24892 2.13839 1.97589 1.91764 1.81667 1.90599 1.96813 1.87561 2.08195 2.12122 2.08001 1.94599 1.94512 1.96271 1.86973 1.86825 1.86691 2.05222 2.12136 2.10959 2.10073 2.09898 2.08346 2.18401 2.00676 2.09222 2.11104 2.08666 2.08547 2.11276 2.08440 2.08600 2.15581 2.01221 2.11514 0.74091 -1.39508 2.88417 0.01207 -3.13918 -3.13856 -0.00662 -0.00413 3.13039 -3.13673 -0.00220 0.00048 -3.11958 0.01528 -3.13401 3.12670 -0.00582 -0.01501 3.13566 0.03072 -3.11231 -3.11072 0.02943 0.01241 -3.10541 -3.12931 0.03605 3.13520 -0.00238 -0.01742 3.12818 -0.03264 3.09683 3.11046 -0.04326 -1.39953 0.74294 2.82678 1.74054 -2.40018 -0.31634 -0.00536 -3.14043 3.11697 -0.01810 3.13325 -0.00445 0.01759 -3.12012 0.01517 -3.12843 -3.13040 0.00919 2.07840 -2.11640 -0.02016 -1.05897 1.02941 3.12564 0.00967 -3.13001 -3.12041 0.02310 3.13360 -0.03049 -0.01970 3.09939 3.13400 -0.00381 -0.00952 3.13586 -3.12725 0.01036 0.00640 -3.13918 -0.00632 3.14048 3.13147 -0.00491 0.00554 3.14005 -3.13209 0.00242 -0.01054 3.13920 3.12730 -0.00615 -0.00564 -3.14014 3.13075 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002813 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.358022e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 12 34 5 11 21 17 20 5 6 7 8 9 12 11 13 10 14 10 17 16 15 22 23 18 24 25 26 27 19 28 20 29 30 19 31 32 33 1.4833 0.992 1.4044 1.4043 1.0165 1.3468 1.3862 1.454 1.4077 1.4699 1.4001 1.4409 1.5173 1.4383 1.4184 1.4364 1.517 1.4591 1.4411 1.4369 1.4091 1.1088 1.0986 1.4118 1.0943 1.1063 1.1061 1.1033 1.4122 1.0953 1.3931 1.0939 1.0949 1.4207 1.0949 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 11 17 5 5 6 2 2 4 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 1 1 6 6 22 7 7 18 8 8 8 25 25 26 11 11 19 10 10 20 3 3 9 13 13 19 15 15 18 3 3 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 11 21 21 20 6 7 7 4 8 8 9 12 12 11 13 13 10 14 14 10 17 17 9 16 16 7 15 15 6 22 23 22 23 23 18 24 24 25 26 27 26 27 27 19 28 28 20 29 29 9 30 30 19 31 31 18 32 32 16 33 33 108.7211 110.0389 125.162 124.7966 116.9499 120.2651 106.6625 133.0724 107.9244 128.4529 123.6203 117.8357 119.2217 122.9425 106.7425 134.6548 118.5903 116.3378 122.2654 121.3964 120.7009 122.2673 117.0284 121.2078 121.8039 116.9882 108.6247 128.8521 122.522 113.2068 109.8754 104.0754 109.2149 112.7682 107.4643 119.2892 121.5386 119.1718 111.4984 111.446 112.4542 107.1262 107.0451 106.965 117.5844 121.5445 120.8707 120.3618 120.2628 119.375 125.1343 114.9763 119.8784 120.954 119.5566 119.4887 121.0514 119.4276 119.5198 123.5204 115.2912 121.1868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 11 11 21 21 5 5 21 21 20 20 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 5 10 10 10 6 6 17 17 6 6 10 10 8 8 9 9 2 2 7 7 7 7 24 24 11 11 28 28 10 10 29 29 13 13 31 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 12 12 12 5 5 5 5 11 11 11 11 17 17 20 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 6 22 23 4 8 4 8 7 15 7 15 9 30 16 33 2 8 2 8 9 12 9 12 11 13 11 13 10 14 10 14 10 17 10 17 1 22 23 1 22 23 2 15 2 15 18 24 18 24 9 16 9 16 25 26 27 25 26 27 8 16 8 16 3 30 3 30 20 29 20 29 19 28 19 28 19 31 19 31 18 32 18 32 3 33 3 33 15 32 15 42.5907 -79.8047 165.3836 0.6911 -179.8655 -179.8535 -0.4101 -0.2363 179.3606 -179.6941 -0.0972 0.0373 -178.7466 0.8843 -179.5718 179.1541 -0.3225 -0.8597 179.6637 1.7523 -178.3411 -178.2295 1.677 0.7114 -177.9371 -179.305 2.0466 179.6341 -0.138 -1.0019 179.2261 -1.8711 177.4336 178.2261 -2.4692 -80.2368 42.5256 161.9289 99.6647 -137.5729 -18.1696 -0.3076 -179.9353 178.5975 -1.0302 179.5324 -0.259 1.0064 -178.785 0.8632 -179.2521 -179.3626 0.5221 119.0636 -121.2821 -1.1793 -60.697 58.9572 179.06 0.5625 -179.3276 -178.7775 1.3324 179.5242 -1.7472 -1.1469 177.5817 179.5724 -0.2125 -0.5382 179.6768 -179.1859 0.59 0.3611 -179.863 -0.367 179.9296 179.4294 -0.274 0.3169 179.9149 -179.4606 0.1374 -0.6206 179.8615 179.1662 -0.3517 -0.3173 -179.915 179.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325227 0.000000 4.693366 6.411175 0.000000 3.234579 2.228406 4.871356 0.000000 4.443870 1.375213 5.036947 1.392767 0.000000 2.378348 3.554932 3.714443 1.410512 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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 1.13228 0.85952 0.94499 0.88989 1.24772 1.21460 1.00465 0.42959 0.45290 0.23213 1.15901 0.83116 0.82112 0.72076 0.97713 1.00479 1.18360 0.10866 0.16913 0.46017 1.15976 0.83030 0.89170 0.73456 1.06737 1.03960 0.82399 0.10530 0.03350 0.28507 1.17419 0.81365 0.74867 0.42779 0.92970 0.92628 0.81804 -0.12081 -0.00923 0.24180 1.17425 0.81368 0.76048 0.29797 0.89411 0.91710 0.82231 0.03229 0.18902 0.20525 1.17429 0.81367 0.74743 0.45499 0.92296 0.91358 0.77891 0.00384 -0.11126 0.22842 1.17419 0.81373 0.74802 0.40934 0.91826 0.92758 0.82818 -0.10860 -0.09936 0.22088 1.17423 0.81381 0.74307 0.39123 0.91360 0.90495 0.81520 -0.09817 -0.12403 0.21333 1.17420 0.81368 0.75346 0.39634 0.94088 0.93409 0.80333 -0.00812 -0.23464 0.21251 1.17424 0.81371 0.75523 0.41285 0.94253 0.93396 0.78715 -0.14963 -0.27103 0.19818 1.17427 0.81379 0.76359 0.28350 0.92018 0.88889 0.81872 -0.08613 0.02598 0.19541 1.17423 0.81411 0.73325 0.71332 0.99188 0.88360 0.77817 0.26261 0.12850 0.06859 1.17434 0.81398 0.75107 0.54593 0.92747 0.94322 0.75960 0.02363 0.16898 0.24342 1.17413 0.81426 0.72213 0.72429 0.93593 0.88700 0.93646 0.26923 0.15624 0.23098 1.17427 0.81411 0.74367 0.53316 0.90880 0.94248 0.80425 0.05089 0.16314 0.25524 1.17427 0.81394 0.74834 0.54012 0.92999 0.95178 0.77726 -0.02923 0.18460 0.26157 1.17435 0.81391 0.76165 0.56164 0.88699 0.97856 0.74430 0.19873 0.20699 0.21777 1.17434 0.81409 0.74980 0.53050 0.92676 0.93119 0.77829 0.07113 0.07365 0.24943 1.17438 0.81411 0.75632 0.52436 0.94600 0.91949 0.75725 0.12142 -0.04326 0.23705 1.17436 0.81408 0.76500 0.50057 0.97368 0.87983 0.75938 0.19652 0.13705 0.22394 0.49748 0.19940 0.52792 0.25854 0.52131 0.24437 0.52295 0.23490 0.51146 0.24139 0.51146 0.24148 0.52056 0.26489 0.51943 0.24104 0.52055 0.22796 0.52348 0.20159 0.51942 0.24718 0.51954 0.24731 0.52314 0.23301 0.49525 0.15527 -4.3420 5.2854 -0.1477 6.8418 -119.4953 -107.2703 -119.9466 9.1866 -1.1328 5.2751 -3.9245 8.3004 -4.3759 9.1866 -1.1328 5.2751 -114.4229 66.9743 4.4690 -29.6053 54.3332 5.3630 4.9363 -3.3094 -15.1397 2.8627 -5226.1717 -1998.8310 -187.4759 218.4878 29.7168 -22.2621 71.2892 -6.0130 -20.8908 -1147.2608 -1001.6994 -373.1177 6.5440 -17.9750 -1.3507 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 0 248.19469999999984 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400247 0.000000 5.072026 6.506710 0.000000 3.252463 2.311567 4.914226 0.000000 4.577123 1.404420 5.103206 1.453977 0.000000 2.505190 3.640136 3.780806 1.407728 2.481719 0.000000 3.599475 2.308898 6.341025 1.469934 2.345293 2.639829 0.000000 5.233361 2.525499 4.322534 2.515650 1.400071 2.939107 3.694841 0.000000 3.492776 4.197659 2.474816 2.439715 2.813677 1.440911 3.876221 2.522755 0.000000 4.762418 3.764385 2.886190 2.843513 2.409965 2.520350 4.278339 1.436406 1.459133 0.000000 4.957208 1.404283 7.148194 2.334027 2.301302 3.726251 1.438350 3.665050 4.696001 4.667030 0.000000 1.483255 4.825448 4.380763 2.523781 3.867411 1.517318 3.162444 4.455545 2.599290 3.931318 4.529284 0.000000 3.454046 3.635668 7.202376 2.665210 3.752777 3.428454 1.418406 5.072265 4.831327 5.498522 2.456285 3.309981 0.000000 6.714912 3.088672 5.271388 3.912412 2.555180 4.455946 4.879350 1.516955 3.919488 2.575792 4.459854 5.972043 6.295591 0.000000 5.934861 2.537749 8.549465 3.687676 3.675655 5.042965 2.496734 4.996596 6.089213 6.065195 1.409095 5.649580 2.875336 5.602575 0.000000 5.859603 5.021460 2.448510 4.278179 3.748750 3.801555 5.714913 2.510670 2.469153 1.436909 6.042806 5.067853 6.926229 2.984874 7.424251 0.000000 3.796687 5.638382 1.346841 3.779983 4.252087 2.523910 5.145895 3.805314 1.441093 2.473243 6.088542 3.036350 5.911409 5.047669 7.464595 2.766254 0.000000 4.725455 4.185838 8.584938 3.880493 4.704345 4.805860 2.442246 6.092290 6.179396 6.714589 2.797683 4.703604 1.411845 7.142710 2.466273 8.151283 7.307914 0.000000 5.817376 3.763878 9.174792 4.273412 4.673494 5.463320 2.836581 6.060702 6.705591 6.950938 2.413022 5.698698 2.464794 6.850987 1.412183 8.364547 7.978911 1.420733 0.000000 5.949610 6.214995 1.386174 5.078877 4.864201 4.245464 6.548590 3.777416 2.804993 2.455449 7.097041 5.207386 7.612773 4.378014 8.502182 1.393143 2.329744 8.929250 9.316862 0.000000 6.383769 1.016507 7.116937 3.293037 2.156378 4.567418 3.286631 2.872773 4.948816 4.265026 2.152790 5.815792 4.551823 2.906611 2.880309 5.355496 6.376762 4.922793 4.253239 6.649855 0.000000 2.132543 4.837654 5.282932 2.704041 4.106967 2.153850 2.915686 4.906914 3.396190 4.599373 4.309696 1.108795 2.766486 6.389085 5.272067 5.815085 3.956306 4.077811 5.154639 6.053295 5.840869 0.000000 2.049277 5.738048 3.918615 3.437623 4.655002 2.190746 4.217273 5.000456 2.755354 4.197020 5.554475 1.098594 4.353451 6.495714 6.703653 5.100730 2.656695 5.727127 6.755093 4.956050 6.699395 1.779740 0.000000 2.741254 4.506795 6.972287 3.026021 4.344874 3.334853 2.198416 5.539859 4.773226 5.697303 3.463766 2.738009 1.094267 6.891757 3.969163 7.076002 5.635664 2.167215 3.447670 7.573644 5.475133 2.113684 3.691874 0.000000 7.056650 3.837809 5.317946 4.559976 3.282212 4.978406 5.567918 2.180622 4.289589 2.908618 5.181343 6.479629 6.961996 1.106305 6.302171 2.982835 5.264006 7.825397 7.543856 4.309593 3.620461 7.033585 6.966257 7.519623 0.000000 7.359982 3.861020 5.308669 4.561944 3.293880 4.963169 5.582729 2.179810 4.275149 2.896292 5.204950 6.452874 6.985041 1.106099 6.333548 2.965996 5.255179 7.855533 7.576778 4.293973 3.652009 6.827326 6.851774 7.542177 1.779905 0.000000 7.156686 2.675482 6.301553 4.144038 2.690893 4.978588 4.807425 2.190213 4.712605 3.501628 4.075535 6.460707 6.210005 1.103337 5.022618 4.075018 5.957698 6.860681 6.361695 5.466905 2.162386 6.747142 7.110920 6.951130 1.776754 1.775669 0.000000 6.959943 2.867541 9.250215 4.520939 4.202644 5.917040 3.492669 5.390194 6.832963 6.607966 2.190929 6.653439 3.970636 5.712351 1.095317 7.888779 8.247209 3.461463 2.186618 9.063186 2.816009 6.311634 7.694879 5.064390 6.384280 6.419252 4.952317 0.000000 6.838186 5.241646 3.422202 4.957731 4.141325 4.709713 6.322292 2.759041 3.473435 2.201287 6.423803 6.060540 7.620680 2.627849 7.747912 1.093911 3.858823 8.759497 8.813931 2.152342 5.370543 6.755943 6.159056 7.885972 2.435558 2.418529 3.717058 8.072764 0.000000 3.315356 6.256294 2.063528 4.161473 4.927838 2.769087 5.366743 4.711651 2.201737 3.475186 6.491040 2.685937 5.884810 6.042784 7.806956 3.859969 1.094911 7.296247 8.138285 3.302266 7.083650 3.619556 1.996736 5.413202 6.286983 6.288017 6.896029 8.680582 4.951600 0.000000 5.084365 5.279789 9.329422 4.812616 5.747790 5.576058 3.434321 7.122185 6.993877 7.654857 3.892486 5.212469 2.171923 8.216772 3.450220 9.087032 8.016479 1.094921 2.179179 9.782105 6.012369 4.502860 6.166009 2.485336 8.888495 8.921585 7.954013 4.356280 9.747263 7.878141 0.000000 6.790911 4.688204 10.270123 5.366774 5.703790 6.555547 3.931983 7.075035 7.800527 8.017824 3.410126 6.736812 3.449886 7.767872 2.171339 9.422220 9.072835 2.180023 1.095537 10.399036 5.034334 6.145284 7.784319 4.339219 8.450202 8.486884 7.187822 2.512495 9.833613 9.216084 2.499511 0.000000 6.967084 7.173856 2.102013 6.158739 5.859432 5.339200 7.627779 4.678991 3.899324 3.457837 8.124072 6.259398 8.706717 5.033465 9.522759 2.172758 3.297544 10.018113 10.377983 1.095307 7.527830 7.110519 5.933519 8.664895 4.832085 4.815030 6.136739 10.037458 2.496975 4.159422 10.876503 11.455136 0.000000 0.991983 4.819704 5.523290 2.912418 4.167098 2.579944 3.043762 4.967980 3.677683 4.740486 4.304443 2.031891 2.920507 6.387039 5.212887 5.935645 4.265735 4.114953 5.113892 6.222154 5.779070 2.523788 2.869788 2.417950 6.703542 7.142927 6.713459 6.214030 6.826547 3.994880 4.546458 6.074964 7.261327 0.000000 0.6556745 0.2514807 0.1848024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9911 LenP2D= 32674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.550947119850 -839.649523947929 -0.098576828079 -839.779757653613 -0.130233705684 -839.804957121410 -0.025199467797 -839.822780969947 -0.017823848537 -839.825724014446 -0.002943044499 -839.825844305486 -0.000120291040 -839.825878498797 -0.000034193311 -839.825881294616 -0.000002795819 -839.825832623621 0.000048670995 -839.825832694736 -0.000000071114 -839.825832893586 -0.000000198851 -839.825833080006 -0.000000186420 -839.825833099378 -0.000000019372 -839.825833101294 -0.000000001915 -839.825833101328 -0.000000000035 -839.825833101334 -0.000000000005 -839.825833101344 -0.000000000011 -839.825833101 18 8.372416248338e+02 -4.875939679501e+03 1.738063431120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70826807e+00 2.07942957e+00 -5.81109573e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010232970 -0.030676721 0.022614167 -0.003327004 0.038042073 0.003267007 -0.006039414 -0.024404102 -0.002140007 0.024886369 -0.045576194 -0.004256156 0.026856538 0.025695563 0.003856110 -0.020367413 -0.006948388 -0.012893134 -0.011763468 -0.039448614 -0.004294172 -0.023630068 0.014983555 0.001206649 -0.010933040 -0.009524627 -0.001333412 -0.009711836 0.022370454 0.002693680 -0.017293088 0.011413114 0.000714405 -0.004153799 0.007688182 -0.022383737 -0.000344443 -0.003630816 0.002052178 0.000301104 0.002630829 0.000072953 0.000281121 0.007760635 0.000698240 0.023544262 0.003788833 0.000320552 0.033732487 -0.019758694 -0.000877552 0.001845241 -0.015875739 -0.001319107 -0.011784890 0.012559912 0.000701422 0.012436163 0.021510558 0.001450999 0.000326538 0.006293490 0.000454459 -0.012138057 0.003718506 -0.007737644 0.008566197 -0.002114690 0.004228315 0.005180773 -0.005901368 -0.000941228 0.005650703 0.004320324 0.003806675 0.005571777 0.004937371 -0.002964771 -0.005610258 0.003001685 0.000258295 -0.002778247 0.006608887 0.000644287 -0.001341920 0.005647070 0.000603819 -0.007189095 -0.006325068 -0.000083408 -0.003230599 -0.004463357 -0.000378919 -0.005859890 0.001336529 0.000153810 0.007413110 0.003373584 0.000317742 -0.009328824 0.006967224 0.011487483 0.045576194 0.013002995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.850104188314 -839.850120536931 -0.000016348617 -839.850119442843 0.000001094088 -839.850121168735 -0.000001725892 -839.850121167923 0.000000000811 -839.850121192235 -0.000000024312 -839.850121193104 -0.000000000869 -839.850121193167 -0.000000000064 -839.850121193178 -0.000000000011 -839.850121193 9 8.356969939501e+02 -4.823998610204e+03 1.713014807682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760120 -14.054728 -13.991723 -9.961562 -9.961029 -9.949633 -9.933234 -9.930787 -9.930522 -9.929262 -9.928789 -9.928685 -9.926689 -9.925723 -9.921204 -9.919548 -9.919421 -9.914650 -9.912049 -9.911053 -0.923892 -0.914899 -0.858145 -0.790884 -0.782642 -0.743488 -0.716393 -0.700896 -0.680904 -0.670043 -0.662192 -0.610492 -0.601777 -0.578178 -0.571818 -0.547196 -0.525406 -0.497487 -0.497231 -0.471358 -0.461307 -0.437817 -0.427149 -0.422521 -0.411992 -0.408569 -0.404812 -0.400370 -0.389299 -0.386408 -0.382262 -0.380044 -0.359705 -0.354600 -0.353233 -0.340303 -0.329776 -0.318603 -0.317757 -0.312493 -0.299372 -0.278492 -0.266545 -0.252803 -0.230736 -0.220390 -0.210730 -0.196270 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0.970721 0.975650 0.986888 1.000787 1.007717 1.022973 1.046496 1.061231 1.062426 1.089880 1.103934 1.127975 1.140080 1.145587 1.171468 1.186578 1.203541 1.224971 1.228125 1.250167 1.268914 1.289255 1.318691 1.334093 1.374428 1.397728 1.466802 1.493190 1.502146 1.684089 22.269213 22.440545 22.497296 22.553459 22.565811 22.573154 22.594711 22.604133 22.625105 22.642646 22.669615 22.676297 22.711134 22.730884 22.778495 22.794282 22.843774 31.512472 31.535857 41.494622 29.118854 22.044704 22.046404 15.952838 15.953658 15.958037 15.953560 15.954034 15.953488 15.951985 15.953153 15.955167 15.952398 15.952892 15.954746 15.956376 15.954593 15.955730 15.955718 15.953216 2.510946 1.817568 1.816954 1.589714 1.583288 1.560462 1.667518 1.644896 1.687036 1.694457 1.536187 1.536148 1.558134 1.619803 1.558775 1.590718 1.468969 1.614324 1.292493 1.305116 1.473385 1.391485 1.468451 1.536787 1.391183 1.053885 1.279236 1.250630 1.342857 1.348802 1.076871 1.340828 1.347432 1.293341 1.240017 1.482114 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31.53586 41.49462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76012 -14.05473 -13.99172 -9.96156 -9.96103 -9.94963 -9.93323 -9.93079 -9.93052 -9.92926 -9.92879 -9.92869 -9.92669 -9.92572 -9.92120 -9.91955 -9.91942 -9.91465 -9.91205 -9.91105 -0.92389 -0.91490 -0.85815 -0.79088 -0.78264 -0.74349 -0.71639 -0.70090 -0.68090 -0.67004 -0.66219 -0.61049 -0.60178 -0.57818 -0.57182 -0.54720 -0.52541 -0.49749 -0.49723 -0.47136 -0.46131 -0.43782 -0.42715 -0.42252 -0.41199 -0.40857 -0.40481 -0.40037 -0.38930 -0.38641 -0.38226 -0.38004 -0.35971 -0.35460 -0.35323 -0.34030 -0.32978 -0.31860 -0.31776 -0.31249 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0.41235 -0.24266 0.08243 0.15110 -0.32101 0.11956 0.26358 -0.10262 -0.07213 0.05566 0.03345 0.11238 0.15196 -0.20896 -0.06071 0.14326 -0.03735 -0.03459 0.00242 -0.01217 0.02852 0.02109 0.00066 -0.02135 -0.01779 0.03782 -0.00411 0.01298 -0.00730 -0.00169 0.00645 -0.01290 0.01056 -0.01719 0.00034 0.01402 -0.05862 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85943 0.95000 0.91228 1.23110 1.16204 1.02937 0.42927 0.44379 0.28662 1.15907 0.83117 0.81790 0.74619 0.96273 0.99211 1.18004 0.14279 0.17461 0.46869 1.15980 0.83029 0.89244 0.74708 1.06851 1.02134 0.82155 0.10981 0.04808 0.28860 1.17429 0.81372 0.74509 0.48988 0.91392 0.90325 0.80899 -0.13448 -0.02299 0.23879 1.17434 0.81374 0.75845 0.35596 0.87708 0.89705 0.81312 0.00541 0.12881 0.21138 1.17433 0.81374 0.74612 0.48089 0.91301 0.90422 0.77793 0.02096 -0.13245 0.22704 1.17427 0.81379 0.74417 0.46679 0.90091 0.91134 0.81803 -0.11196 -0.10331 0.23307 1.17428 0.81387 0.74183 0.42106 0.90696 0.89431 0.80918 -0.06034 -0.12927 0.21772 1.17432 0.81375 0.74631 0.49608 0.91926 0.90796 0.78675 -0.01376 -0.22655 0.22534 1.17434 0.81379 0.75023 0.49152 0.92255 0.90941 0.77319 -0.13951 -0.29759 0.20642 1.17435 0.81385 0.76213 0.32822 0.90680 0.86899 0.80874 -0.09189 0.01540 0.20065 1.17434 0.81411 0.73226 0.72509 0.96339 0.87075 0.77160 0.24012 0.13331 0.08128 1.17436 0.81400 0.75001 0.56631 0.92071 0.93769 0.75870 0.01477 0.16763 0.25032 1.17417 0.81429 0.72047 0.73396 0.93016 0.87410 0.93168 0.26700 0.15565 0.23235 1.17431 0.81413 0.74367 0.54643 0.90255 0.93592 0.79919 0.05327 0.15546 0.25894 1.17433 0.81397 0.74869 0.55365 0.91520 0.94449 0.77086 -0.02467 0.17569 0.26658 1.17439 0.81396 0.76100 0.56668 0.87869 0.96446 0.74226 0.21164 0.19656 0.22311 1.17438 0.81412 0.74960 0.54546 0.91841 0.92151 0.77237 0.07095 0.07623 0.25298 1.17443 0.81414 0.75606 0.53908 0.93852 0.90777 0.75135 0.12166 -0.03954 0.24284 1.17442 0.81412 0.76396 0.51673 0.96474 0.86202 0.75697 0.18354 0.12089 0.22949 0.49313 0.20282 0.51616 0.27751 0.51816 0.25228 0.51675 0.22216 0.50686 0.24552 0.50700 0.24585 0.51567 0.27408 0.51453 0.24907 0.51682 0.24268 0.51917 0.22260 0.51542 0.25532 0.51546 0.25638 0.51703 0.24355 0.48658 0.16374 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.436303 -0.475302 0.012496 0.069545 -0.035332 0.074223 0.152899 0.210403 0.170539 0.395637 0.212743 -0.506259 -0.354517 -0.833819 -0.383870 -0.338805 -0.532766 -0.296015 -0.206316 -0.386871 0.304052 0.206328 0.229557 0.261091 0.247617 0.247148 0.210249 0.236402 0.240496 0.258229 0.229261 0.228160 0.239414 0.349685 0.00000 -1.61073305e+00 2.23828571e+00 -9.99248896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0941 5.6892 -0.2540 7.0137 -118.3962 -107.8189 -121.3076 8.3560 -1.2053 5.4019 -2.5553 8.0220 -5.4667 8.3560 -1.2053 5.4019 -119.1551 82.0443 2.6547 -23.1664 56.4842 6.1939 4.4082 -2.7417 -15.0630 2.5073 -5340.2982 -2126.8337 -185.9228 202.5303 29.1296 -73.8158 72.1403 8.9534 -19.5699 -1173.9844 -1030.0478 -392.0995 4.9565 -9.9775 -13.1168 0 -839.8501212 8.59E-9 1.127E-5 -1.8997929,5.9641775,-4.0643846,6.2125034,-0.8960788,4.0162151 C01 [X(C17H14N2O1)] -1.610733 2.2382857 -0.0999249 @ -0.000032567 0.000001993 -0.000021311 -0.000001341 -0.000011876 0.000024384 -0.000016045 -0.000018699 0.000000153 -0.000017075 -0.000011991 0.000009051 -0.000003120 0.000013281 -0.000009609 -0.000006250 0.000006998 -0.000001316 0.000001263 0.000031020 -0.000013877 -0.000003297 0.000001817 0.000002665 0.000002691 0.000033723 0.000004634 0.000002124 -0.000041512 -0.000000055 0.000014684 -0.000008513 -0.000005800 0.000001286 -0.000015057 0.000025007 0.000001556 -0.000013048 -0.000004397 0.000005570 0.000001075 -0.000008001 -0.000008009 -0.000001252 0.000003075 0.000000444 -0.000000118 -0.000005510 0.000014331 -0.000004355 -0.000017807 0.000001347 -0.000000462 0.000006600 0.000005505 0.000002915 -0.000000491 0.000001990 0.000027896 0.000019055 0.000002754 0.000000875 -0.000018883 0.000009928 -0.000004928 0.000003387 -0.000000931 0.000009761 -0.000003527 0.000000291 0.000003273 0.000009585 -0.000001983 0.000000937 -0.000006069 -0.000004255 -0.000001860 -0.000004265 0.000002950 0.000000935 0.000002171 0.000000296 -0.000001855 -0.000001883 0.000003593 -0.000003584 -0.000005829 -0.000002086 -0.000000517 0.000012037 0.000000436 0.000002513 0.000004967 0.000000725 0.000001418 0.000000654 -0.000001527 -0.000004273 -0.000006488 0.000024722 0.000003469 0.000007688 248.19469999999984 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000158346 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5774.inp" -scrdir="/scratch/" chk=000158346-Freq.chk nprocshared=8 mem=21GB #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 000158346 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000087 0.000030 0.101012 0.015981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.4366763490 228 536 228 69 69 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 34 34 34 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 0 248.19469999999984 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400247 0.000000 5.072026 6.506710 0.000000 3.252463 2.311567 4.914226 0.000000 4.577123 1.404420 5.103206 1.453977 0.000000 2.505190 3.640136 3.780805 1.407728 2.481719 0.000000 3.599474 2.308898 6.341025 1.469934 2.345293 2.639829 0.000000 5.233360 2.525499 4.322534 2.515650 1.400071 2.939107 3.694841 0.000000 3.492776 4.197659 2.474815 2.439716 2.813677 1.440911 3.876221 2.522755 0.000000 4.762417 3.764385 2.886190 2.843512 2.409965 2.520350 4.278338 1.436406 1.459133 0.000000 4.957207 1.404282 7.148193 2.334026 2.301301 3.726251 1.438350 3.665049 4.696002 4.667029 0.000000 1.483256 4.825448 4.380763 2.523781 3.867411 1.517318 3.162443 4.455545 2.599290 3.931318 4.529284 0.000000 3.454045 3.635668 7.202375 2.665211 3.752777 3.428454 1.418406 5.072265 4.831328 5.498522 2.456286 3.309981 0.000000 6.714912 3.088672 5.271388 3.912412 2.555180 4.455946 4.879350 1.516956 3.919489 2.575792 4.459853 5.972043 6.295592 0.000000 5.934861 2.537749 8.549465 3.687675 3.675655 5.042965 2.496734 4.996596 6.089214 6.065195 1.409096 5.649580 2.875336 5.602576 0.000000 5.859603 5.021460 2.448511 4.278179 3.748750 3.801555 5.714913 2.510669 2.469153 1.436909 6.042805 5.067853 6.926229 2.984874 7.424251 0.000000 3.796687 5.638382 1.346840 3.779983 4.252087 2.523910 5.145895 3.805314 1.441093 2.473242 6.088542 3.036350 5.911409 5.047669 7.464595 2.766254 0.000000 4.725455 4.185838 8.584938 3.880493 4.704345 4.805860 2.442246 6.092290 6.179396 6.714588 2.797684 4.703604 1.411845 7.142711 2.466273 8.151283 7.307914 0.000000 5.817375 3.763878 9.174791 4.273411 4.673494 5.463320 2.836580 6.060702 6.705590 6.950937 2.413022 5.698697 2.464793 6.850987 1.412182 8.364546 7.978910 1.420732 0.000000 5.949611 6.214995 1.386175 5.078878 4.864202 4.245465 6.548590 3.777416 2.804994 2.455449 7.097041 5.207387 7.612774 4.378014 8.502183 1.393143 2.329745 8.929251 9.316862 0.000000 6.383769 1.016506 7.116937 3.293036 2.156378 4.567418 3.286631 2.872773 4.948816 4.265026 2.152789 5.815792 4.551823 2.906612 2.880309 5.355496 6.376762 4.922793 4.253238 6.649856 0.000000 2.132543 4.837655 5.282931 2.704042 4.106967 2.153850 2.915685 4.906914 3.396190 4.599372 4.309696 1.108795 2.766486 6.389086 5.272067 5.815085 3.956306 4.077811 5.154638 6.053295 5.840868 0.000000 2.049278 5.738049 3.918615 3.437624 4.655002 2.190747 4.217273 5.000456 2.755354 4.197020 5.554475 1.098594 4.353451 6.495715 6.703653 5.100730 2.656695 5.727127 6.755093 4.956051 6.699395 1.779741 0.000000 2.741253 4.506796 6.972286 3.026021 4.344874 3.334853 2.198416 5.539859 4.773226 5.697302 3.463767 2.738008 1.094267 6.891758 3.969164 7.076001 5.635663 2.167216 3.447670 7.573644 5.475133 2.113683 3.691873 0.000000 7.056649 3.837809 5.317946 4.559975 3.282212 4.978406 5.567919 2.180622 4.289589 2.908619 5.181343 6.479629 6.961996 1.106305 6.302172 2.982835 5.264006 7.825397 7.543855 4.309593 3.620461 7.033585 6.966257 7.519623 0.000000 7.359982 3.861020 5.308669 4.561944 3.293880 4.963169 5.582729 2.179810 4.275149 2.896293 5.204950 6.452874 6.985041 1.106099 6.333549 2.965996 5.255179 7.855533 7.576778 4.293972 3.652010 6.827326 6.851774 7.542177 1.779905 0.000000 7.156686 2.675482 6.301553 4.144038 2.690894 4.978588 4.807426 2.190214 4.712606 3.501629 4.075535 6.460708 6.210005 1.103337 5.022619 4.075018 5.957698 6.860681 6.361695 5.466905 2.162387 6.747142 7.110921 6.951131 1.776754 1.775670 0.000000 6.959942 2.867540 9.250215 4.520938 4.202644 5.917040 3.492669 5.390194 6.832963 6.607965 2.190929 6.653439 3.970636 5.712352 1.095317 7.888779 8.247209 3.461463 2.186618 9.063186 2.816009 6.311634 7.694879 5.064391 6.384280 6.419252 4.952317 0.000000 6.838186 5.241646 3.422203 4.957732 4.141325 4.709713 6.322292 2.759041 3.473435 2.201288 6.423803 6.060541 7.620681 2.627849 7.747913 1.093911 3.858823 8.759497 8.813931 2.152343 5.370543 6.755943 6.159056 7.885972 2.435557 2.418528 3.717058 8.072764 0.000000 3.315357 6.256295 2.063527 4.161474 4.927839 2.769088 5.366744 4.711651 2.201737 3.475186 6.491041 2.685938 5.884811 6.042784 7.806956 3.859969 1.094911 7.296248 8.138285 3.302267 7.083650 3.619557 1.996736 5.413202 6.286983 6.288017 6.896030 8.680582 4.951601 0.000000 5.084365 5.279789 9.329421 4.812615 5.747790 5.576058 3.434321 7.122184 6.993877 7.654856 3.892487 5.212469 2.171923 8.216772 3.450219 9.087032 8.016479 1.094921 2.179178 9.782106 6.012368 4.502860 6.166009 2.485337 8.888495 8.921585 7.954013 4.356280 9.747263 7.878141 0.000000 6.790911 4.688204 10.270123 5.366773 5.703790 6.555547 3.931983 7.075035 7.800527 8.017824 3.410127 6.736812 3.449886 7.767872 2.171339 9.422221 9.072835 2.180023 1.095538 10.399036 5.034334 6.145284 7.784320 4.339219 8.450202 8.486885 7.187822 2.512495 9.833614 9.216084 2.499511 0.000000 6.967083 7.173856 2.102013 6.158739 5.859432 5.339200 7.627778 4.678991 3.899324 3.457837 8.124071 6.259398 8.706717 5.033465 9.522759 2.172758 3.297543 10.018113 10.377983 1.095306 7.527831 7.110519 5.933518 8.664895 4.832085 4.815029 6.136739 10.037458 2.496975 4.159422 10.876502 11.455136 0.000000 0.991983 4.819704 5.523290 2.912418 4.167098 2.579944 3.043762 4.967980 3.677683 4.740485 4.304443 2.031891 2.920507 6.387039 5.212887 5.935644 4.265735 4.114953 5.113892 6.222155 5.779070 2.523788 2.869788 2.417949 6.703542 7.142927 6.713459 6.214030 6.826547 3.994881 4.546458 6.074964 7.261327 0.000000 C17H14N2O 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 0 248.19469999999984 AuxInfo=1/0/N:14,18,19,13,15,16,20,17,12,8,10,7,9,6,11,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:34ONN2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s2s7;s1s6;s7;s8;s11;s10;s3s9;s13;s15s18;s3s16;s2;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6556745 0.2514807 0.1848024 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= 11026 NPrTT= 57078 LenC2= 9911 LenP2D= 32674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.601117277157 -839.658850468307 -0.057733191150 -839.790220136325 -0.131369668017 -839.380762322397 0.409457813927 -839.806250285773 -0.425487963376 -839.849768458872 -0.043518173099 -839.850108187065 -0.000339728193 -839.850143029929 -0.000034842864 -839.850145842132 -0.000002812203 -839.850141459937 0.000004382195 -839.850141039879 0.000000420059 -839.850141774225 -0.000000734346 -839.850141901392 -0.000000127166 -839.850141921673 -0.000000020282 -839.850141922774 -0.000000001100 -839.850141922815 -0.000000000041 -839.850141922803 0.000000000012 -839.850141923 17 8.356968484733e+02 -4.823998270855e+03 1.713014604110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.16D+03 2.05D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.74D+02 2.07D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.59D+00 8.74D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.09D-03 2.65D-03. 82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.53D-07 3.77D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.53D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.34D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.932 -0.698 216.434 -0.552 6.457 89.413 737.649 -24.148 489.729 -2.289 19.523 145.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2229.100S Sat Sep 2 03:17:25 2017 -18.76012 -14.05473 -13.99173 -9.96156 -9.96103 -9.94963 -9.93324 -9.93079 -9.93052 -9.92926 -9.92879 -9.92869 -9.92669 -9.92573 -9.92121 -9.91955 -9.91943 -9.91465 -9.91205 -9.91106 -0.92389 -0.91490 -0.85815 -0.79089 -0.78264 -0.74349 -0.71639 -0.70090 -0.68091 -0.67004 -0.66219 -0.61049 -0.60178 -0.57818 -0.57182 -0.54720 -0.52541 -0.49749 -0.49723 -0.47136 -0.46131 -0.43782 -0.42715 -0.42252 -0.41199 -0.40857 -0.40481 -0.40037 -0.38930 -0.38641 -0.38226 -0.38005 -0.35971 -0.35460 -0.35324 -0.34030 -0.32978 -0.31861 -0.31776 -0.31249 -0.29937 -0.27849 -0.26654 -0.25280 -0.23074 -0.22039 -0.21073 -0.19627 -0.18503 -0.09303 -0.06091 -0.03456 -0.02997 -0.01451 0.03015 0.04507 0.05533 0.08288 0.08678 0.09725 0.10355 0.10469 0.11004 0.11524 0.11827 0.12595 0.13612 0.13765 0.14776 0.14859 0.15755 0.15899 0.16338 0.17641 0.17663 0.19005 0.19619 0.20254 0.20732 0.21972 0.22687 0.22862 0.23539 0.24620 0.25609 0.25920 0.26327 0.26423 0.27136 0.27879 0.28278 0.29012 0.29783 0.30192 0.31131 0.32194 0.32946 0.33339 0.34103 0.34381 0.34924 0.35021 0.36030 0.36210 0.36439 0.37145 0.37908 0.38793 0.39567 0.39889 0.40120 0.40447 0.40740 0.41499 0.42035 0.42296 0.43083 0.43805 0.45516 0.45640 0.46611 0.47959 0.48220 0.51263 0.51338 0.51921 0.53166 0.54524 0.55623 0.56645 0.58508 0.58705 0.60278 0.61269 0.61370 0.61934 0.63263 0.64314 0.64630 0.65678 0.66800 0.68416 0.69493 0.71014 0.72848 0.76868 0.81301 0.81866 0.84224 0.85687 0.86434 0.87897 0.89520 0.91406 0.92536 0.93601 0.95112 0.95933 0.97072 0.97565 0.98688 1.00077 1.00771 1.02297 1.04650 1.06123 1.06242 1.08988 1.10393 1.12798 1.14008 1.14559 1.17147 1.18656 1.20354 1.22497 1.22813 1.25017 1.26892 1.28925 1.31869 1.33409 1.37442 1.39773 1.46680 1.49319 1.50214 1.68409 22.26921 22.44054 22.49729 22.55346 22.56581 22.57315 22.59471 22.60413 22.62510 22.64264 22.66961 22.67629 22.71113 22.73088 22.77849 22.79428 22.84377 31.51247 31.53585 41.49462 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.436304 -0.475328 0.012490 0.069687 -0.035347 0.074298 0.152861 0.210461 0.170373 0.395609 0.212748 -0.506265 -0.354544 -0.833855 -0.383860 -0.338889 -0.532687 -0.296007 -0.206302 -0.386849 0.304051 0.206337 0.229547 0.261108 0.247618 0.247155 0.210246 0.236400 0.240503 0.258225 0.229262 0.228160 0.239413 0.349685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.086620 -0.171276 0.012490 0.069687 -0.035347 0.074298 0.152861 0.210461 0.170373 0.395609 0.212748 -0.070381 -0.093436 -0.128835 -0.147460 -0.098385 -0.274462 -0.066744 0.021857 -0.147436 0.00000 -1.52055489e+00 2.29988184e+00 -1.15088977e-01 3.61932353e+02 -6.98134412e-01 2.16433588e+02 -5.52359781e-01 6.45700071e+00 8.94128554e+01 -5.5766 -0.0007 -0.0007 -0.0002 3.1777 7.7275 39.3412 60.2501 77.9579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3261 60.1723 77.9310 88.9663 95.2394 138.1118 159.2602 179.5046 226.9583 251.0458 276.8092 288.8948 314.5074 335.3247 348.1957 371.3161 401.4550 423.7382 460.6146 480.0926 489.2175 505.1731 558.7190 568.5993 588.2581 597.8935 625.4692 643.2428 672.4404 699.2094 729.2619 757.3067 768.2523 777.2307 815.9024 832.8647 835.8588 857.8791 866.0252 910.0614 924.0281 929.8433 939.3026 964.1238 977.2788 1007.1188 1011.0485 1026.6296 1032.0531 1058.4385 1071.9606 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