Gaussian 09 GINC-KIMIK2068 CBGUSER 000295189 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 259.62629999999984 0 1 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26272.inp" -scrdir="/scratch/" chk=000295189.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 000295189 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 16 14 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 34.9688527 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 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 3 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 14 14 15 16 16 17 17 18 18 19 15 13 6 13 25 13 14 30 6 7 10 8 9 12 11 20 11 21 22 23 24 26 27 28 29 15 16 17 18 31 19 32 19 33 34 1.7275 1.2158 1.4371 1.4151 1.0213 1.4276 1.4247 1.023 1.4225 1.408 1.4975 1.4022 1.4053 1.4971 1.3949 1.0953 1.3929 1.0877 1.0992 1.0992 1.0985 1.0901 1.0993 1.0993 1.0983 1.4142 1.4089 1.3954 1.3938 1.0979 1.3958 1.0912 1.3998 1.0912 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 13 13 13 14 6 6 7 3 3 5 5 5 9 6 6 11 7 7 11 5 5 5 22 22 23 8 8 9 7 7 7 27 27 28 2 2 3 4 4 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 25 25 14 30 30 7 10 10 5 8 8 9 12 12 11 20 20 11 21 21 22 23 24 23 24 24 9 26 26 27 28 29 28 29 29 3 4 4 15 16 16 14 17 17 18 31 31 19 32 32 19 33 33 18 34 34 125.1782 115.797 119.0248 124.5964 118.9582 116.4454 118.4157 120.4562 121.1281 117.9976 121.1624 120.8401 120.2759 121.3891 118.335 119.5895 120.8629 119.5475 120.4089 119.8313 119.7597 111.4721 111.4669 112.8864 108.981 105.8502 105.8554 120.4699 119.4501 120.08 111.3569 111.3595 112.4621 107.857 106.7623 106.7615 124.6099 123.1609 112.2291 119.0773 122.7998 118.123 120.7233 117.8043 121.4724 120.2237 120.0817 119.6947 119.5737 119.9217 120.5046 120.9391 119.261 119.7999 119.6682 120.0546 120.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 25 6 6 25 25 14 14 30 30 13 13 30 30 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 5 5 12 12 5 5 5 9 9 9 6 6 20 20 7 7 21 21 4 4 16 16 4 4 15 15 1 1 14 14 14 14 31 31 15 15 32 32 16 16 33 33 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 8 5 8 2 4 2 4 2 3 2 3 15 16 15 16 3 8 3 8 9 12 9 12 22 23 24 22 23 24 11 20 11 20 11 21 11 21 27 28 29 27 28 29 9 26 9 26 8 26 8 26 1 17 1 17 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -179.9771 0.0241 0.0135 -179.9853 0.0001 179.9928 -179.9902 0.0025 -0.002 -179.9949 -179.9956 0.0116 -179.9868 0.0079 0.0069 -179.9984 179.9987 -0.0025 -0.0023 179.9965 0.003 -179.997 -179.996 0.004 -60.9495 61.0726 -179.9369 119.0495 -118.9284 0.0621 179.9983 -0.0011 -0.0004 -179.9999 -0.0006 179.9979 179.9994 -0.0021 -60.2511 60.1771 179.9635 119.7489 -119.8229 -0.0366 0.0029 -179.9976 -179.9976 0.0018 -0.0024 179.9981 179.9991 -0.0003 0.0017 179.9961 -179.9933 0.0011 -179.9957 -0.0013 -0.001 179.9935 179.9931 -0.0022 -0.0014 -179.9967 0.0012 179.9925 -179.9933 -0.002 0.0016 -179.9934 179.9969 0.0019 -0.0015 179.9935 -179.9927 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 55721 LenC2= 9266 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.00804 0.01201 0.01327 0.01345 0.01349 0.01365 0.01420 0.01451 0.01492 0.01521 0.01724 0.01764 0.01900 0.01960 0.02025 0.02029 0.02069 0.02095 0.02105 0.02110 0.02115 0.02130 0.02138 0.02141 0.02147 0.02170 0.07030 0.07062 0.07147 0.07250 0.12761 0.15444 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16053 0.16150 0.17295 0.22012 0.22080 0.22740 0.22929 0.23081 0.23514 0.24629 0.24946 0.25000 0.25000 0.25026 0.25694 0.28147 0.32608 0.32802 0.33733 0.33757 0.33772 0.33791 0.33848 0.33866 0.33883 0.34089 0.34621 0.34677 0.34804 0.35060 0.35088 0.37219 0.37958 0.40190 0.40885 0.41195 0.41465 0.41960 0.43250 0.43371 0.43875 0.43949 0.44099 0.44797 0.45371 0.46070 0.46221 0.46453 0.51598 0.53438 0.62122 0.89516 RFO step: Lambda=-3.23847364D-06. 1 2 3 0.00152228 0.00000194 0.00000000 0.00000047 0.00000013 0.00000013 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 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 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 3.48831 2.39097 2.69687 2.64944 1.92975 2.66622 2.66788 1.93733 2.70798 2.69014 2.87850 2.68054 2.67991 2.87643 2.65983 2.06069 2.66428 2.07096 2.09720 2.09720 2.07803 2.07026 2.09114 2.09113 2.08401 2.69012 2.69125 2.64874 2.66344 2.06226 2.67215 2.06656 2.67022 2.06949 2.06781 2.23885 2.00120 2.04314 2.22378 2.07284 1.98657 2.07756 2.08808 2.11755 2.03914 2.13249 2.11156 2.08500 2.12205 2.07614 2.07757 2.08372 2.12190 2.10750 2.08085 2.09483 1.95487 1.95487 1.94834 1.88338 1.85834 1.85837 2.10718 2.08132 2.09469 1.95554 1.95556 1.92773 1.87160 1.87469 1.87469 2.17911 2.15884 1.94524 2.07314 2.16776 2.04228 2.07002 2.06389 2.14928 2.10002 2.06088 2.12229 2.07473 2.09358 2.11488 2.11754 2.07345 2.09220 2.08252 2.08956 2.11111 3.14147 -0.00013 -0.00004 3.14154 -0.00034 -3.14108 3.14117 0.00043 0.00035 3.14109 -3.14113 -0.00038 -3.14151 0.00009 -0.00003 3.14156 3.14154 -0.00004 -0.00005 3.14155 0.00003 -3.14159 -3.14156 0.00001 -1.05919 1.05972 -3.14132 2.08240 -2.08188 0.00027 -3.14156 0.00003 0.00002 -3.14157 0.00000 3.14159 -3.14157 0.00002 -1.05258 1.05206 3.14134 2.08898 -2.08956 -0.00028 0.00001 -3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14158 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -0.00052 -0.00022 0.00017 -0.00007 0.00055 -0.00001 -0.00009 0.00014 0.00021 0.00007 -0.00011 0.00018 0.00005 0.00019 0.00005 0.00023 0.00006 0.00010 0.00010 0.00004 0.00004 0.00009 0.00010 0.00008 -0.00005 0.00009 0.00032 0.00020 -0.00008 0.00011 0.00004 0.00024 0.00004 0.00006 -0.00044 0.00016 0.00028 0.00028 -0.00010 -0.00019 -0.00009 0.00007 0.00002 0.00027 -0.00041 0.00015 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00029 0.00027 0.00002 -0.00042 0.00031 0.00011 -0.00004 0.00012 -0.00008 -0.00003 0.00009 -0.00006 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00160 -0.00005 -0.00059 0.00020 -0.00004 0.00038 0.00012 -0.00010 0.00013 0.00012 0.00022 -0.00006 0.00016 0.00020 0.00027 0.00004 0.00013 0.00013 0.00023 0.00023 0.00009 0.00007 0.00015 0.00015 0.00016 0.00029 -0.00029 0.00040 0.00027 -0.00009 -0.00018 0.00026 0.00029 0.00005 0.00006 -0.00062 0.00040 0.00022 0.00080 -0.00074 -0.00006 -0.00001 -0.00002 0.00003 0.00034 -0.00037 0.00003 0.00002 -0.00008 0.00006 0.00001 0.00022 -0.00023 -0.00004 -0.00013 0.00016 0.00014 0.00014 -0.00039 -0.00014 0.00012 0.00013 -0.00002 -0.00010 0.00012 0.00007 0.00007 -0.00043 -0.00010 0.00021 0.00021 -0.00048 0.00048 0.00000 -0.00093 0.00014 0.00079 0.00023 0.00092 -0.00115 -0.00007 0.00012 -0.00005 0.00076 -0.00059 -0.00017 -0.00023 0.00001 0.00023 -0.00009 -0.00008 0.00017 0.00004 0.00004 -0.00001 -0.00001 0.00016 -0.00024 0.00021 -0.00018 -0.00017 0.00022 -0.00020 0.00019 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00006 0.00006 0.00005 0.00007 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 -0.00058 0.00032 0.00042 -0.00010 0.00069 -0.00021 -0.00009 0.00006 0.00027 -0.00010 -0.00009 0.00017 -0.00007 0.00012 0.00001 0.00025 0.00001 0.00001 0.00001 0.00001 0.00003 0.00008 0.00008 0.00003 -0.00023 0.00027 0.00026 0.00007 -0.00004 0.00033 -0.00011 0.00017 0.00004 0.00007 -0.00028 -0.00028 0.00055 -0.00032 0.00055 -0.00023 -0.00020 0.00006 0.00014 0.00003 -0.00028 0.00026 0.00003 -0.00009 0.00006 -0.00004 0.00014 -0.00011 0.00001 0.00011 -0.00012 0.00006 0.00006 0.00029 0.00016 -0.00029 -0.00030 -0.00006 0.00009 -0.00003 0.00017 0.00016 0.00029 -0.00008 -0.00029 -0.00029 0.00013 -0.00007 -0.00006 -0.00014 0.00030 -0.00016 0.00002 -0.00041 0.00039 -0.00004 0.00039 -0.00036 -0.00028 0.00028 0.00000 0.00015 0.00001 -0.00016 -0.00006 0.00028 -0.00022 0.00011 0.00010 -0.00006 -0.00006 0.00072 -0.00095 0.00089 -0.00078 -0.00068 0.00097 -0.00086 0.00079 -0.00008 -0.00008 0.00010 0.00009 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00025 0.00004 -0.00011 -0.00024 0.00005 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-0.00006 -0.00108 0.00045 0.00063 0.00025 0.00051 -0.00076 -0.00011 0.00051 -0.00041 0.00047 -0.00031 -0.00017 -0.00008 0.00002 0.00006 -0.00015 0.00021 -0.00005 0.00014 0.00014 -0.00007 -0.00007 0.00088 -0.00119 0.00110 -0.00096 -0.00085 0.00119 -0.00106 0.00097 -0.00009 -0.00010 0.00011 0.00011 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00021 0.00011 -0.00005 -0.00019 0.00012 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00007 0.00002 -0.00001 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.48745 2.39034 2.69660 2.65006 1.92961 2.66730 2.66780 1.93715 2.70818 2.69054 2.87862 2.68040 2.68024 2.87656 2.66022 2.06073 2.66466 2.07110 2.09744 2.09744 2.07814 2.07036 2.09138 2.09137 2.08420 2.69017 2.69124 2.64940 2.66378 2.06213 2.67229 2.06670 2.67068 2.06957 2.06795 2.23795 2.00132 2.04391 2.22425 2.07265 1.98628 2.07735 2.08812 2.11771 2.03950 2.13184 2.11185 2.08504 2.12188 2.07627 2.07755 2.08408 2.12156 2.10748 2.08084 2.09487 1.95507 1.95507 1.94824 1.88340 1.85817 1.85819 2.10710 2.08131 2.09477 1.95578 1.95579 1.92758 1.87142 1.87460 1.87461 2.17875 2.15925 1.94518 2.07207 2.16820 2.04292 2.07027 2.06440 2.14852 2.09991 2.06139 2.12188 2.07520 2.09327 2.11471 2.11745 2.07347 2.09226 2.08237 2.08977 2.11105 -3.14157 0.00001 -0.00011 3.14147 0.00053 3.14092 -3.14092 -0.00053 -0.00050 -3.14090 3.14100 0.00059 3.14159 -0.00001 0.00008 -3.14151 3.14155 -0.00003 -0.00003 3.14157 0.00003 -3.14158 -3.14158 0.00000 -1.05940 1.05982 -3.14137 2.08220 -2.08176 0.00024 -3.14157 0.00003 0.00001 -3.14158 0.00000 -3.14159 -3.14158 0.00001 -1.05261 1.05213 3.14136 2.08897 -2.08948 -0.00024 0.00001 3.14159 -3.14158 -0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 -3.14159 -0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000553 0.000119 0.004564 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.357079e-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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 14 14 15 16 16 17 17 18 18 19 15 13 6 13 25 13 14 30 6 7 10 8 9 12 11 20 11 21 22 23 24 26 27 28 29 15 16 17 18 31 19 32 19 33 34 1.8459 1.2652 1.4271 1.402 1.0212 1.4109 1.4118 1.0252 1.433 1.4236 1.5232 1.4185 1.4181 1.5221 1.4075 1.0905 1.4099 1.0959 1.1098 1.1098 1.0996 1.0955 1.1066 1.1066 1.1028 1.4235 1.4241 1.4017 1.4094 1.0913 1.414 1.0936 1.413 1.0951 1.0942 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 13 13 13 14 6 6 7 3 3 5 5 5 9 6 6 11 7 7 11 5 5 5 22 22 23 8 8 9 7 7 7 27 27 28 2 2 3 4 4 15 1 1 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 25 25 14 30 30 7 10 10 5 8 8 9 12 12 11 20 20 11 21 21 22 23 24 23 24 24 9 26 26 27 28 29 28 29 29 3 4 4 15 16 16 14 17 17 18 31 31 19 32 32 19 33 33 18 34 34 128.2766 114.6601 117.0634 127.4131 118.7647 113.8222 119.0354 119.6379 121.3267 116.834 122.1825 120.9835 119.4615 121.5845 118.9541 119.0358 119.3884 121.5757 120.7511 119.2239 120.025 112.0058 112.0058 111.6319 107.9097 106.4752 106.4766 120.7327 119.2506 120.0167 112.0441 112.0455 110.4506 107.2349 107.4116 107.4119 124.8536 123.6925 111.4539 118.7823 124.2034 117.0143 118.6034 118.2521 123.1445 120.3224 118.0795 121.5981 118.8733 119.9531 121.1736 121.326 118.7999 119.8741 119.3196 119.7228 120.9576 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 13 13 25 25 6 6 25 25 14 14 30 30 13 13 30 30 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 5 5 12 12 5 5 5 9 9 9 6 6 20 20 7 7 21 21 4 4 16 16 4 4 15 15 1 1 14 14 14 14 31 31 15 15 32 32 16 16 33 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 8 5 8 2 4 2 4 2 3 2 3 15 16 15 16 3 8 3 8 9 12 9 12 22 23 24 22 23 24 11 20 11 20 11 21 11 21 27 28 29 27 28 29 9 26 9 26 8 26 8 26 1 17 1 17 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -180.007 -0.0076 -0.0023 179.9971 -0.0197 180.0295 -180.0244 0.0248 0.0198 -180.0287 180.0267 -0.0218 180.0049 0.005 -0.0016 -180.0016 179.9971 -0.0023 -0.003 179.9976 0.0019 -179.9997 -179.998 0.0005 -60.6874 60.7172 -179.9842 119.3125 -119.2829 0.0157 -179.9984 0.0018 0.001 -179.9989 -0.0003 -180.0002 -179.9988 0.0013 -60.3085 60.2786 179.9857 119.69 -119.723 -0.0158 0.0007 180.0001 -179.9994 0.0 -0.0011 179.9995 179.9989 -0.0005 0.0005 179.9999 -179.9995 -0.0001 -180.0 -0.0003 0.0001 179.9998 179.9994 -0.0002 0.0 -179.9996 0.0 -180.0001 -179.9997 0.0001 0.0001 180.0002 179.9997 -0.0002 -0.0001 -180.0002 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275934 0.000000 4.977292 2.331380 0.000000 2.998818 2.327040 2.359891 0.000000 7.130114 4.345016 2.451172 4.792551 0.000000 6.411851 2.938812 1.437129 3.738535 1.422513 0.000000 8.529432 5.289152 3.734176 6.093870 1.408042 2.431543 0.000000 7.292494 2.783547 2.473285 4.384354 2.456603 1.402225 2.811603 0.000000 9.200331 5.190702 4.230648 6.498688 2.439810 2.793723 1.405305 2.420046 0.000000 6.659256 5.125837 2.856264 4.878196 1.497454 2.534831 2.530794 3.825724 3.818809 0.000000 8.653836 4.112386 3.742005 5.772851 2.820276 2.417392 2.428312 1.394939 1.392913 4.317684 0.000000 9.510065 6.737097 4.984930 7.320453 2.533760 3.821443 1.497141 4.307976 2.492686 2.961938 3.781976 0.000000 4.411366 1.215841 1.415118 1.427585 3.787954 2.532038 4.960244 2.978323 5.189653 4.263017 4.372426 6.303595 0.000000 2.735097 2.905721 3.721199 1.424722 6.171538 5.027548 7.431990 5.453418 7.714661 6.302666 6.844575 8.704999 2.525373 0.000000 1.727538 4.309293 4.793300 2.447093 7.192905 6.185478 8.523652 6.763533 8.940993 7.080139 8.158457 9.701129 3.788807 1.414221 0.000000 4.025747 2.772861 4.391865 2.487841 6.784050 5.480717 7.907788 5.552103 7.944738 7.181518 6.883436 9.288563 2.998490 1.408855 2.421409 0.000000 2.679639 5.272161 6.096921 3.737478 8.525653 7.451619 9.829930 7.899787 10.162580 8.467344 9.288109 11.047088 4.973207 2.451084 1.395416 2.807326 0.000000 4.504461 4.103611 5.778521 3.751850 8.177643 6.871345 9.295912 6.885538 9.293786 8.545737 8.186442 10.681793 4.391177 2.429898 2.777400 1.393783 2.417025 0.000000 3.983956 5.189490 6.512599 4.246683 8.961402 7.748418 10.176461 7.953336 10.321298 9.122339 9.301320 11.493622 5.216644 2.822683 2.412091 2.430666 1.395842 1.399783 0.000000 7.073173 2.048325 2.723193 4.078605 3.453458 2.177522 3.906823 1.095283 3.407940 4.710783 2.156945 5.402955 2.663383 4.920527 6.301233 4.780530 7.316552 6.050648 7.210172 0.000000 10.286977 6.185804 5.318299 7.579291 3.423326 3.881362 2.162995 3.402614 1.087651 4.691699 2.151088 2.683164 6.255364 8.777618 10.018726 8.954385 11.227821 10.285539 11.349341 4.299347 0.000000 6.160223 5.109802 2.848149 4.592756 2.157686 2.863688 3.255951 4.186932 4.459756 1.099190 4.826769 3.705797 4.157702 5.987354 6.669181 6.944809 8.052428 8.275210 8.770054 4.959342 5.356670 0.000000 6.162280 5.110901 2.849709 4.594473 2.157624 2.864433 3.255196 4.187447 4.459219 1.099194 4.826757 3.704437 4.159151 5.988948 6.670954 6.946136 8.054124 8.276547 8.771572 4.960129 5.355898 1.789527 0.000000 7.583468 6.189208 3.947035 5.960947 2.174533 3.465497 2.659596 4.630071 4.061373 1.098518 4.857305 2.482522 5.357532 7.383881 8.114188 8.279644 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97437 1.00971 1.08484 0.93056 1.80238 1.78404 1.80271 0.22696 0.22822 0.22759 0.92257 0.69207 0.92028 0.93432 0.54846 0.96919 1.13240 0.85928 0.96680 0.84020 1.31140 1.05471 1.06562 0.43194 0.19868 0.39543 1.15910 0.83118 0.81535 0.76295 0.95642 0.97706 1.18901 0.15633 0.17840 0.50765 1.15910 0.83119 0.81493 0.75890 0.94895 0.98134 1.19359 0.16356 0.16694 0.50431 1.17428 0.81389 0.74527 0.40689 0.91807 0.88687 0.81498 -0.04120 -0.05684 0.23203 1.17437 0.81394 0.76269 0.33004 0.81227 0.94668 0.82049 -0.07918 -0.12231 0.20316 1.17437 0.81393 0.75646 0.37573 0.90572 0.92323 0.76857 -0.21397 -0.10758 0.21115 1.17429 0.81405 0.74927 0.55109 0.96088 0.91532 0.77436 0.06308 0.10309 0.24087 1.17435 0.81404 0.75142 0.52702 0.93819 0.91656 0.78067 0.22081 0.09845 0.25812 1.17413 0.81426 0.71934 0.74585 0.94130 0.89308 0.92163 0.30813 0.16016 0.21005 1.17437 0.81407 0.75367 0.52865 0.92606 0.94441 0.75477 -0.04253 0.14206 0.24537 1.17416 0.81427 0.72342 0.72693 0.89990 0.92500 0.92392 0.20771 0.24832 0.21606 1.17442 0.81433 0.79035 0.12070 0.85274 0.86743 0.79473 0.11694 0.03855 0.14098 1.17435 0.81403 0.76495 0.25920 0.81809 0.94124 0.82550 -0.13390 -0.24618 0.18822 1.17429 0.81390 0.73880 0.69965 0.95921 0.77311 0.88504 0.15593 -0.05256 0.27511 1.17432 0.81407 0.75263 0.53855 0.96028 0.91251 0.76801 0.04389 0.09643 0.23348 1.17436 0.81407 0.75425 0.49756 0.91191 0.94172 0.77656 0.03714 0.07868 0.22867 1.17438 0.81409 0.75459 0.52832 0.92152 0.94578 0.75505 -0.03188 0.13675 0.24405 1.17436 0.81416 0.75412 0.51217 0.94452 0.91149 0.77272 0.13905 -0.02443 0.24546 0.50415 0.18888 0.52098 0.24308 0.51174 0.25517 0.51172 0.25502 0.51275 0.21444 0.49819 0.18501 0.51911 0.25267 0.51193 0.25832 0.51193 0.25833 0.51427 0.24666 0.49201 0.21580 0.50083 0.18539 0.51399 0.23464 0.51746 0.24955 0.51835 0.24585 -0.7441 -2.8576 -0.0013 2.9529 -102.2753 -110.7749 -124.7642 7.3930 0.0005 0.0045 10.3295 1.8299 -12.1594 7.3930 0.0005 0.0045 -33.2103 78.9637 -0.0465 -31.1533 33.1969 0.0020 -21.1732 17.0105 -0.0033 0.0075 -8630.8868 -1616.2359 -145.7853 207.0947 0.1656 155.0956 -0.3211 0.2275 -0.3993 -1778.5826 -1773.8034 -316.8421 0.0016 0.1067 49.4936 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 0 259.62629999999984 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349651 0.000000 4.842994 2.365166 0.000000 3.011516 2.360519 2.324503 0.000000 6.833893 4.418281 2.436494 4.723848 0.000000 6.249232 3.010248 1.427125 3.711284 1.433003 0.000000 8.257375 5.409916 3.742115 6.063870 1.423561 2.461751 0.000000 7.256164 2.904769 2.491020 4.430895 2.481613 1.418481 2.854293 0.000000 9.028814 5.332114 4.242798 6.511597 2.454289 2.816627 1.418149 2.448896 0.000000 6.197065 5.159978 2.830933 4.734619 1.523237 2.555898 2.569353 3.867518 3.862208 0.000000 8.590271 4.258464 3.759751 5.823021 2.839329 2.435421 2.458360 1.407522 1.409876 4.362310 0.000000 9.158098 6.871969 5.007988 7.279969 2.571625 3.873642 1.522143 4.375845 2.533393 3.012751 3.839326 0.000000 4.385309 1.265245 1.402022 1.410903 3.784098 2.545829 4.997757 3.052762 5.254663 4.210796 4.456584 6.345939 0.000000 2.819578 2.971312 3.690928 1.411784 6.115251 5.026229 7.429769 5.556256 7.781096 6.137262 6.963775 8.679213 2.530644 0.000000 1.845933 4.380347 4.737315 2.440273 7.069834 6.144180 8.448533 6.838945 8.950552 6.821700 8.240857 9.581335 3.786481 1.423548 0.000000 4.132271 2.893791 4.439660 2.506347 6.853013 5.589266 8.050732 5.776855 8.164786 7.135415 7.148790 9.415945 3.070083 1.424149 2.428246 0.000000 2.796707 5.387500 6.070877 3.748020 8.439557 7.455135 9.803306 8.040735 10.239999 8.223182 9.448257 10.966007 5.006512 2.484555 1.401654 2.838367 0.000000 4.628680 4.249529 5.834078 3.776973 8.255770 6.998693 9.460155 7.150856 9.556601 8.484388 8.505694 10.821397 4.475911 2.457939 2.782794 1.409429 2.439869 0.000000 4.117684 5.333781 6.538164 4.273243 8.970624 7.828985 10.262933 8.178093 10.515576 8.975482 9.567668 11.538216 5.287337 2.863159 2.424510 2.460480 1.414040 1.413020 0.000000 7.123361 2.170139 2.725925 4.150492 3.462618 2.172402 3.944636 1.090468 3.445012 4.727666 2.185777 5.466299 2.744481 5.068904 6.436755 5.050122 7.528029 6.371502 7.500293 0.000000 10.116144 6.343855 5.338632 7.604234 3.444160 3.912530 2.174788 3.439352 1.095905 4.741238 2.176009 2.716154 6.333691 8.863096 10.043857 9.204380 11.327498 10.586580 11.577008 4.350452 0.000000 5.663755 5.125236 2.827215 4.427875 2.195160 2.892337 3.307677 4.235143 4.515312 1.109790 4.880962 3.768908 4.090448 5.786061 6.371295 6.853560 7.760324 8.160113 8.569421 4.978580 5.419121 0.000000 5.664760 5.125824 2.827576 4.428614 2.195160 2.892539 3.307507 4.235306 4.515209 1.109790 4.880999 3.768587 4.090902 5.786997 6.372359 6.854484 7.761475 8.161154 8.570565 4.978816 5.418956 1.794649 0.000000 7.073838 6.227815 3.920756 5.814846 2.182760 3.478172 2.675777 4.662680 4.088812 1.099646 4.889518 2.510460 5.307245 7.210444 7.833947 8.231626 9.234569 9.574853 10.034310 5.613998 4.777155 1.770044 1.770060 0.000000 4.325320 3.240346 1.021179 2.416646 2.524532 2.072583 3.943458 3.366929 4.735350 2.318866 4.507877 4.980160 2.076358 3.822974 4.604719 4.835100 5.996074 6.169765 6.672341 3.728170 5.811166 2.162338 2.162709 3.405204 0.000000 9.412521 4.683724 4.650396 6.536226 3.934859 3.427296 3.449069 2.165234 2.175613 5.457833 1.095534 4.708502 5.131759 7.558252 8.898627 7.553735 10.029792 8.850326 10.009032 2.513973 2.506287 5.955761 5.955804 5.966391 5.479827 0.000000 9.104910 7.228879 5.246717 7.431738 2.913633 4.258523 2.192217 4.909822 3.276899 2.999749 4.502868 1.106585 6.606752 8.832963 9.650461 9.649386 11.040936 11.040374 11.684838 5.980204 3.487644 3.483336 3.915253 2.328241 5.090406 5.395970 0.000000 9.104895 7.228935 5.246502 7.431655 2.913458 4.258415 2.192230 4.909862 3.277105 2.999373 4.503040 1.106580 6.606601 8.833031 9.650562 9.649543 11.041133 11.040620 11.685100 5.980247 3.487957 3.915101 3.482573 2.327986 5.090082 5.396209 1.781763 0.000000 10.202720 7.554847 5.884808 8.194318 3.476092 4.631047 2.169364 4.851002 2.602295 4.100572 4.011096 1.102811 7.165010 9.575547 10.543932 10.220094 11.915638 11.629515 12.419333 5.921769 2.315524 4.835494 4.835071 3.602878 5.966506 4.682172 1.780749 1.780748 0.000000 2.403409 3.255736 2.450927 1.025192 4.607963 3.870767 6.015226 4.854985 6.674617 4.293137 6.187641 7.075775 2.105651 2.052637 2.530311 3.372568 3.930985 4.510385 4.746143 4.782056 7.768203 3.899719 3.900471 5.318165 2.097967 7.014713 7.139478 7.139324 8.063572 0.000000 4.983017 2.159267 4.156011 2.739095 6.459202 5.100452 7.539693 5.049886 7.487743 6.967942 6.369071 8.973666 2.758772 2.163847 3.414223 1.091303 3.929582 2.188435 3.455539 4.208607 8.487066 6.778308 6.779092 8.065383 4.761988 6.668659 9.275790 9.275924 9.696518 3.739895 0.000000 2.901885 6.417851 6.896230 4.606152 9.196131 8.307876 10.588703 8.989109 11.116108 8.832732 10.394076 11.675274 5.937554 3.465292 2.165914 3.931750 1.093576 3.440733 2.190048 8.534101 12.209637 8.324643 8.325833 9.794551 6.698096 11.020913 11.698754 11.698961 12.661431 4.600306 5.022862 0.000000 5.723799 4.667896 6.539375 4.662596 8.912743 7.585548 10.036225 7.548437 9.991609 9.281183 8.842760 11.451931 5.143529 3.441815 3.877895 2.161705 3.433769 1.095127 2.176574 6.663634 10.979632 8.998261 8.999278 10.379462 6.990914 9.060000 11.717439 11.717729 12.197822 5.480555 2.508988 4.351559 0.000000 4.971814 6.347018 7.629565 5.367287 10.063136 8.910502 11.349849 9.218541 11.577424 10.063777 10.598676 12.631426 6.365989 3.957397 3.417172 3.453474 2.175127 2.187398 1.094239 8.501407 12.632001 9.645295 9.646486 11.118653 7.763894 10.999023 12.776085 12.776398 13.508468 5.818228 4.364806 2.522682 2.521404 0.000000 0.7964475 0.1418662 0.1206023 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= 216 217 217 217 217 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 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= 55721 LenC2= 9252 LenP2D= 29372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.37D-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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1223.87125057512 -1223.77398382225 0.097266752869 -1224.17793927589 -0.403955453641 -1224.19873382409 -0.020794548199 -1224.29441840573 -0.095684581638 -1224.31311786129 -0.018699455561 -1224.31485800324 -0.001740141943 -1224.31498328302 -0.000125279785 -1224.31499304300 -0.000009759980 -1224.31509039653 -0.000097353528 -1224.31509010504 0.000000291491 -1224.31509070688 -0.000000601842 -1224.31509085564 -0.000000148762 -1224.31509089271 -0.000000037071 -1224.31509089455 -0.000000001841 -1224.31509089468 -0.000000000131 -1224.31509089468 0.000000000007 -1224.31509089 17 1.219974494108e+03 -5.711401905872e+03 1.847388902798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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. -2.92762012e-01 -1.12427747e+00 -5.25134597e-04 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 17 8 7 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 -0.012259835 -0.047690574 -0.000035122 0.001586512 0.063988775 0.000030719 -0.000610365 0.004144951 0.000002584 -0.003551224 0.006118520 0.000000933 0.001515624 0.004298646 -0.000012671 0.013660516 -0.008829022 -0.000004262 -0.005395698 0.003747335 0.000006843 0.009072950 0.016121361 -0.000002369 -0.006027832 0.002269064 0.000001322 -0.001593408 -0.008919827 -0.000000955 -0.000702295 0.008370995 0.000002179 -0.008033588 -0.006958159 0.000003722 -0.000086685 -0.071119201 -0.000024494 -0.016785187 -0.007313212 -0.000012101 0.007571871 0.033072202 0.000027206 -0.008655175 0.015043182 0.000011161 0.006074105 -0.004569731 -0.000004722 0.004874979 0.007820298 -0.000002753 0.010235668 0.005893412 0.000003763 -0.002702655 -0.004866413 0.000000257 -0.005560689 0.000801387 0.000002386 0.004971564 -0.003118658 -0.004106609 0.004965666 -0.003124341 0.004107861 -0.001312835 0.000963773 0.000001047 0.001184125 0.000923950 0.000002395 -0.000050570 0.003689401 0.000001493 -0.001042478 -0.004537622 -0.002956861 -0.001039230 -0.004537042 0.002948824 -0.001066644 0.003717375 0.000000832 0.001829480 -0.000139086 -0.000000071 0.003225388 -0.006436229 -0.000001417 0.000919486 -0.002161012 -0.000000508 0.000149328 0.002643082 0.000006271 0.004639132 0.000692424 0.000003119 0.071119201 0.012144559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.32897646597 -1224.32902238497 -0.000045918998 -1224.32901783212 0.000004552848 -1224.32902405066 -0.000006218532 -1224.32902413423 -0.000000083576 -1224.32902418316 -0.000000048923 -1224.32902418586 -0.000000002700 -1224.32902418609 -0.000000000234 -1224.32902418609 -0.000000000004 -1224.32902419 9 1.219171619616e+03 -5.687004569821e+03 1.835575605282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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 O O 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0.21285 -0.09990 -0.07393 -0.00010 0.44600 -0.25953 -2.10786 2.30932 0.54039 1.09712 0.58927 -0.37905 -0.90838 -1.35786 0.08079 1.52921 -0.98783 1.29044 -1.85511 0.35360 -0.86593 -0.04739 0.00000 0.06925 0.00736 -0.10758 -0.04967 0.01166 0.01123 -0.11442 0.01394 -0.09132 -0.00080 -0.00414 -0.01186 0.04745 -0.03852 0.00597 0.00098 -0.04797 0.00549 -0.03320 0.02286 0.00579 -0.02472 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97470 1.01009 1.08515 0.93730 1.80083 1.78387 1.80282 0.22741 0.22889 0.22791 0.89859 0.68144 0.91783 0.93150 0.62098 0.98856 1.13249 0.85922 0.96999 0.86205 1.30863 1.01499 1.06698 0.44100 0.21974 0.40849 1.15909 0.83118 0.81682 0.75568 0.96359 0.98219 1.18563 0.14518 0.17391 0.50026 1.15907 0.83119 0.81659 0.74794 0.95597 0.98881 1.19076 0.15165 0.16266 0.49440 1.17433 0.81391 0.74365 0.44229 0.91170 0.87418 0.81042 -0.03416 -0.06400 0.23628 1.17438 0.81398 0.76235 0.34062 0.80553 0.94810 0.81734 -0.08327 -0.13272 0.20465 1.17441 0.81396 0.75533 0.40429 0.89698 0.91248 0.76350 -0.20814 -0.10260 0.21303 1.17433 0.81408 0.75019 0.55809 0.95108 0.91156 0.77179 0.06695 0.11867 0.24213 1.17438 0.81407 0.75092 0.54181 0.93191 0.90776 0.77712 0.21068 0.08838 0.26267 1.17417 0.81428 0.71750 0.76174 0.93493 0.88589 0.91467 0.30371 0.16791 0.20817 1.17440 0.81410 0.75394 0.53544 0.91711 0.93907 0.75200 -0.03955 0.12994 0.24820 1.17419 0.81429 0.72230 0.73476 0.89469 0.91482 0.92043 0.21440 0.23505 0.21876 1.17445 0.81436 0.78977 0.12965 0.84597 0.86049 0.79126 0.14443 0.03371 0.14964 1.17436 0.81407 0.76564 0.27049 0.82019 0.93854 0.82092 -0.11932 -0.26646 0.19106 1.17445 0.81388 0.73749 0.73810 0.93969 0.72313 0.87819 0.12025 -0.04101 0.27334 1.17435 0.81409 0.75368 0.54484 0.94718 0.91033 0.76767 0.04551 0.11813 0.23543 1.17438 0.81410 0.75533 0.51398 0.90528 0.93995 0.77213 0.02963 0.08749 0.23107 1.17441 0.81412 0.75540 0.53331 0.91376 0.94162 0.75028 -0.02506 0.11971 0.24506 1.17439 0.81419 0.75388 0.52644 0.94061 0.89825 0.77171 0.14160 -0.02484 0.24986 0.50640 0.18781 0.51697 0.25320 0.50780 0.26185 0.50780 0.26182 0.51210 0.21551 0.49948 0.17964 0.51611 0.25872 0.50885 0.26177 0.50886 0.26178 0.51231 0.25245 0.49029 0.21554 0.50357 0.18194 0.51153 0.23415 0.51492 0.25344 0.51465 0.25015 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 Cl O N 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 -0.085712 -0.283592 -0.513531 -0.499037 0.091400 0.349032 0.376748 -0.358877 -0.459699 -0.882967 -0.224660 -0.843704 0.266260 0.590514 -0.357510 -0.311205 -0.223340 -0.222626 -0.246105 0.305790 0.229829 0.230353 0.230378 0.272391 0.320879 0.225179 0.229374 0.229365 0.235244 0.294166 0.314494 0.254324 0.231643 0.235201 0.00000 -2.00690416e-01 -1.11589348e+00 -4.15181153e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5101 -2.8363 -0.0011 2.8818 -98.7516 -113.5170 -125.4319 7.9043 0.0005 0.0012 13.8152 -0.9502 -12.8651 7.9043 0.0005 0.0012 -4.1133 75.1705 -0.1212 -29.7148 32.4124 -0.0796 -16.4212 15.5580 -0.0282 -0.0024 -8424.8311 -1704.7568 -147.3257 205.2198 0.0560 165.7268 -0.2692 0.2141 -0.3115 -1765.9087 -1777.9568 -330.2321 0.0016 0.0450 53.9119 0 -1224.3290242 8.995E-9 1.666E-4 10.2712839,-0.7064295,-9.5648545,5.8766835,0.000363,0.0008699 C01 [X(C15H15Cl1N2O1)] -0.2006904 -1.1158935 -0.0004152 @ -0.000043616 0.000007395 0.000000084 -0.000265700 -0.000510082 0.000044981 -0.000202207 -0.000178509 0.000024039 0.000453702 -0.000463659 0.000023647 0.000076779 -0.000169874 -0.000000386 0.000044409 0.000053150 0.000006527 -0.000163398 0.000018647 -0.000001789 0.000393500 -0.000193697 0.000000446 -0.000122013 -0.000012200 0.000000850 -0.000015000 0.000077130 0.000000142 -0.000020161 0.000200525 -0.000000301 0.000108677 0.000023186 -0.000000836 -0.000141988 0.001025055 -0.000112069 0.000086474 0.000132680 0.000006385 -0.000429043 -0.000281333 -0.000000109 -0.000238934 0.000033959 0.000000595 0.000163238 0.000132872 -0.000000708 -0.000002190 0.000183500 -0.000000368 0.000227810 -0.000098556 -0.000000039 0.000019605 0.000054186 -0.000000251 -0.000057855 0.000009624 -0.000000017 0.000038285 -0.000058740 -0.000084505 0.000039375 -0.000058502 0.000084288 -0.000028085 -0.000034919 0.000001034 -0.000063473 0.000065068 0.000003665 -0.000008165 0.000038367 0.000000104 -0.000019688 -0.000084856 -0.000061074 -0.000019488 -0.000084367 0.000062243 -0.000061355 0.000035375 -0.000000351 0.000060767 0.000083383 0.000003975 0.000103729 -0.000003118 -0.000000631 0.000025350 -0.000030179 0.000000169 0.000005662 0.000043446 0.000000120 0.000054995 0.000045045 0.000000138 259.62629999999984 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295189 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26802.inp" -scrdir="/scratch/" chk=000295189-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 000295189 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 16 14 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 34.9688527 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 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 3 0 2 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 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| 0.001056 0.000174 0.004501 0.001729 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.162209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.9283481126 228 528 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 259.62629999999984 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349650 0.000000 4.842994 2.365167 0.000000 3.011516 2.360519 2.324503 0.000000 6.833893 4.418281 2.436494 4.723848 0.000000 6.249232 3.010248 1.427125 3.711284 1.433003 0.000000 8.257375 5.409916 3.742115 6.063870 1.423560 2.461751 0.000000 7.256163 2.904769 2.491020 4.430895 2.481612 1.418480 2.854293 0.000000 9.028814 5.332114 4.242798 6.511597 2.454289 2.816627 1.418148 2.448895 0.000000 6.197065 5.159978 2.830933 4.734618 1.523238 2.555898 2.569354 3.867518 3.862208 0.000000 8.590272 4.258465 3.759751 5.823021 2.839328 2.435421 2.458359 1.407522 1.409875 4.362310 0.000000 9.158098 6.871969 5.007988 7.279969 2.571624 3.873642 1.522143 4.375845 2.533393 3.012751 3.839325 0.000000 4.385309 1.265245 1.402022 1.410903 3.784098 2.545829 4.997757 3.052762 5.254663 4.210795 4.456584 6.345938 0.000000 2.819578 2.971312 3.690928 1.411784 6.115251 5.026229 7.429769 5.556255 7.781096 6.137261 6.963775 8.679213 2.530644 0.000000 1.845933 4.380346 4.737315 2.440272 7.069834 6.144180 8.448533 6.838944 8.950551 6.821699 8.240857 9.581334 3.786481 1.423547 0.000000 4.132270 2.893792 4.439661 2.506347 6.853013 5.589267 8.050733 5.776855 8.164787 7.135415 7.148790 9.415945 3.070084 1.424150 2.428246 0.000000 2.796706 5.387500 6.070877 3.748020 8.439557 7.455135 9.803306 8.040735 10.239999 8.223182 9.448257 10.966007 5.006512 2.484555 1.401654 2.838367 0.000000 4.628679 4.249530 5.834078 3.776973 8.255770 6.998693 9.460156 7.150856 9.556601 8.484388 8.505695 10.821397 4.475911 2.457939 2.782793 1.409429 2.439869 0.000000 4.117684 5.333782 6.538164 4.273243 8.970625 7.828985 10.262933 8.178093 10.515576 8.975482 9.567668 11.538216 5.287338 2.863159 2.424510 2.460480 1.414040 1.413020 0.000000 7.123361 2.170140 2.725925 4.150492 3.462617 2.172401 3.944635 1.090468 3.445011 4.727666 2.185777 5.466298 2.744481 5.068904 6.436755 5.050123 7.528029 6.371502 7.500293 0.000000 10.116145 6.343855 5.338632 7.604235 3.444160 3.912530 2.174788 3.439352 1.095905 4.741238 2.176009 2.716154 6.333692 8.863097 10.043857 9.204381 11.327498 10.586580 11.577008 4.350452 0.000000 5.663756 5.125237 2.827215 4.427875 2.195161 2.892338 3.307677 4.235143 4.515312 1.109789 4.880963 3.768908 4.090448 5.786062 6.371295 6.853561 7.760325 8.160113 8.569422 4.978580 5.419121 0.000000 5.664760 5.125824 2.827575 4.428614 2.195160 2.892538 3.307507 4.235305 4.515208 1.109790 4.880998 3.768587 4.090901 5.786997 6.372358 6.854484 7.761475 8.161153 8.570565 4.978815 5.418956 1.794649 0.000000 7.073838 6.227815 3.920755 5.814845 2.182760 3.478172 2.675777 4.662679 4.088812 1.099646 4.889518 2.510460 5.307245 7.210444 7.833946 8.231626 9.234569 9.574853 10.034310 5.613998 4.777155 1.770043 1.770060 0.000000 4.325320 3.240346 1.021179 2.416646 2.524533 2.072584 3.943459 3.366928 4.735350 2.318866 4.507877 4.980160 2.076358 3.822974 4.604719 4.835100 5.996074 6.169765 6.672342 3.728169 5.811166 2.162339 2.162709 3.405204 0.000000 9.412521 4.683724 4.650396 6.536226 3.934859 3.427296 3.449069 2.165234 2.175613 5.457833 1.095534 4.708502 5.131759 7.558251 8.898626 7.553735 10.029792 8.850326 10.009032 2.513973 2.506287 5.955761 5.955804 5.966391 5.479827 0.000000 9.104910 7.228879 5.246717 7.431738 2.913633 4.258523 2.192217 4.909821 3.276899 2.999749 4.502867 1.106586 6.606751 8.832963 9.650460 9.649387 11.040936 11.040374 11.684838 5.980204 3.487644 3.483336 3.915253 2.328241 5.090406 5.395971 0.000000 9.104895 7.228936 5.246502 7.431655 2.913458 4.258415 2.192230 4.909862 3.277105 2.999373 4.503040 1.106580 6.606601 8.833031 9.650562 9.649543 11.041133 11.040620 11.685101 5.980246 3.487958 3.915101 3.482572 2.327985 5.090082 5.396210 1.781763 0.000000 10.202720 7.554847 5.884808 8.194317 3.476091 4.631047 2.169364 4.851001 2.602295 4.100572 4.011095 1.102811 7.165009 9.575546 10.543931 10.220094 11.915638 11.629514 12.419333 5.921768 2.315524 4.835494 4.835070 3.602878 5.966506 4.682172 1.780749 1.780748 0.000000 2.403409 3.255736 2.450927 1.025191 4.607964 3.870768 6.015226 4.854984 6.674617 4.293137 6.187641 7.075775 2.105651 2.052636 2.530311 3.372567 3.930984 4.510384 4.746143 4.782056 7.768204 3.899720 3.900471 5.318165 2.097967 7.014713 7.139478 7.139324 8.063572 0.000000 4.983017 2.159267 4.156012 2.739096 6.459202 5.100452 7.539693 5.049886 7.487743 6.967942 6.369072 8.973666 2.758773 2.163847 3.414223 1.091303 3.929582 2.188435 3.455539 4.208607 8.487066 6.778309 6.779093 8.065383 4.761988 6.668659 9.275790 9.275925 9.696518 3.739895 0.000000 2.901884 6.417851 6.896230 4.606152 9.196131 8.307875 10.588703 8.989109 11.116108 8.832731 10.394076 11.675274 5.937554 3.465292 2.165914 3.931749 1.093576 3.440732 2.190049 8.534100 12.209637 8.324643 8.325833 9.794550 6.698095 11.020913 11.698754 11.698961 12.661430 4.600305 5.022862 0.000000 5.723799 4.667895 6.539376 4.662596 8.912743 7.585548 10.036225 7.548437 9.991609 9.281183 8.842761 11.451930 5.143530 3.441815 3.877895 2.161705 3.433769 1.095128 2.176574 6.663634 10.979632 8.998261 8.999278 10.379462 6.990914 9.059999 11.717440 11.717729 12.197821 5.480555 2.508987 4.351559 0.000000 4.971813 6.347018 7.629565 5.367287 10.063135 8.910501 11.349849 9.218541 11.577423 10.063776 10.598676 12.631426 6.365988 3.957396 3.417172 3.453473 2.175127 2.187397 1.094238 8.501407 12.632002 9.645295 9.646485 11.118653 7.763894 10.999022 12.776084 12.776398 13.508467 5.818227 4.364806 2.522681 2.521404 0.000000 C15H15ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:12,10,19,18,11,9,17,16,8,7,5,15,6,14,13,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s2s3s4;s4;s1s14;s14;s15;s16;s17s18;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7964477 0.1418662 0.1206023 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= 55721 LenC2= 9252 LenP2D= 29372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.37D-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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1223.90761141608 -1223.39030992799 0.517301488087 -1223.99651641425 -0.606206486264 -1224.28074685951 -0.284230445258 -1224.30308892062 -0.022342061110 -1224.32740697311 -0.024318052492 -1224.32891980199 -0.001512828874 -1224.32899896130 -0.000079159312 -1224.32901965156 -0.000020690255 -1224.32905422266 -0.000034571106 -1224.32905326071 0.000000961955 -1224.32905479157 -0.000001530862 -1224.32905479797 -0.000000006401 -1224.32905483656 -0.000000038592 -1224.32905483897 -0.000000002412 -1224.32905483927 -0.000000000301 -1224.32905483933 -0.000000000052 -1224.32905483930 0.000000000022 -1224.32905484 18 1.219171399137e+03 -5.687004134970e+03 1.835575332881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 1.12D-14 1.00D-09 XBig12= 6.44D+02 1.81D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D+02 2.86D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.78D-01 7.48D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.37D-04 2.85D-03. 79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.13D-07 2.97D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.51D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.03D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.637 -9.404 209.528 0.005 -0.005 81.820 515.723 -14.649 442.568 0.012 -0.018 124.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2170.900S 2018-04-16T17:10:20.000+02:00 -100.72094 -18.74453 -14.05222 -14.04824 -10.04552 -9.97500 -9.97404 -9.95227 -9.92526 -9.91689 -9.91540 -9.91479 -9.91442 -9.91027 -9.90895 -9.89853 -9.89467 -9.89458 -9.89182 -9.19988 -7.02517 -7.01234 -7.01167 -0.97571 -0.88617 -0.86706 -0.80777 -0.77491 -0.76671 -0.70697 -0.70452 -0.68230 -0.67365 -0.63986 -0.61285 -0.60327 -0.57061 -0.55314 -0.53843 -0.52418 -0.50134 -0.49719 -0.46504 -0.44336 -0.42953 -0.41892 -0.41319 -0.41206 -0.40123 -0.39331 -0.38936 -0.37338 -0.36959 -0.36740 -0.36235 -0.35847 -0.35632 -0.33968 -0.33855 -0.32191 -0.32171 -0.30814 -0.29953 -0.29541 -0.29035 -0.28595 -0.26584 -0.23097 -0.22261 -0.21145 -0.20878 -0.18770 -0.05615 -0.04806 -0.03514 -0.03126 -0.02486 0.01448 0.02192 0.07694 0.09525 0.09699 0.10079 0.10464 0.10942 0.11057 0.12456 0.13037 0.13129 0.13822 0.14528 0.15605 0.15753 0.15788 0.16363 0.17024 0.18170 0.18686 0.19670 0.20269 0.20865 0.21933 0.23197 0.23915 0.24451 0.24912 0.26270 0.26681 0.27325 0.27507 0.28657 0.28833 0.29967 0.30088 0.30418 0.32503 0.32539 0.32943 0.33514 0.34145 0.34239 0.34851 0.35701 0.36814 0.36947 0.37404 0.37669 0.38446 0.38619 0.38770 0.38903 0.39639 0.41367 0.41491 0.41532 0.42107 0.42352 0.43990 0.44242 0.44430 0.45298 0.45504 0.47643 0.49217 0.51318 0.52504 0.52584 0.54636 0.54955 0.55478 0.56602 0.58857 0.59677 0.60791 0.61347 0.62214 0.62961 0.65645 0.67044 0.67823 0.69483 0.70660 0.72198 0.72860 0.75065 0.75817 0.78027 0.81311 0.82376 0.84794 0.87717 0.88551 0.90851 0.91341 0.92460 0.94335 0.95131 0.97524 0.98197 0.99900 1.02424 1.02477 1.02928 1.04327 1.08144 1.08283 1.11256 1.11635 1.12806 1.13380 1.14024 1.17688 1.19301 1.19844 1.23444 1.24185 1.28253 1.31173 1.36995 1.39204 1.39805 1.44631 1.48765 1.51934 1.73655 5.86051 5.89708 5.91750 8.83081 22.26311 22.32421 22.40371 22.52938 22.56072 22.56716 22.60167 22.62385 22.63336 22.63565 22.66071 22.67271 22.71890 22.76319 22.80598 31.46595 31.52435 41.55073 217.73475 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 Cl O N 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 -0.085744 -0.283571 -0.513478 -0.499024 0.091353 0.349007 0.376774 -0.358907 -0.459641 -0.882966 -0.224637 -0.843728 0.266165 0.590495 -0.357481 -0.311193 -0.223348 -0.222605 -0.246098 0.305814 0.229825 0.230351 0.230376 0.272387 0.320857 0.225177 0.229374 0.229365 0.235249 0.294173 0.314498 0.254333 0.231650 0.235199 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 Cl O N N C C C C C C C C C C C C C C C -0.085744 -0.283571 -0.192621 -0.204851 0.091353 0.349007 0.376774 -0.053093 -0.229817 -0.149852 0.000541 -0.149740 0.266165 0.590495 -0.357481 0.003305 0.030984 0.009045 -0.010900 0.00000 -1.61750870e-01 1.12219721e+00 -1.33569216e-05 3.22636743e+02 -9.40409009e+00 2.09527875e+02 4.80721337e-03 -4.60344741e-03 8.18196592e+01 -0.0028 -0.0024 -0.0023 3.7963 10.2022 12.5062 21.0401 34.8034 62.3424 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 20.6219 34.4966 62.3421 67.7574 82.2433 128.9871 152.7107 154.0148 168.0853 185.5148 190.8510 228.3081 263.3061 279.2463 292.8123 313.8554 341.6295 367.3234 418.2568 433.2612 460.5443 472.3986 498.3401 501.4542 528.0199 543.9329 579.8966 595.3719 656.1976 656.8777 702.7155 706.3135 717.4996 731.1206 758.1911 780.3341 799.3882 804.4999 845.4546 871.0406 896.5105 916.3405 946.6733 990.8832 991.3145 992.7018 995.3422 1005.7876 1026.2289 1040.0496 1049.9819 1080.8544 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