Gaussian 09 GINC-KIMIK2034 CBGUSER 000019615 EM64L-G09RevD.01 27-Apr-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 207.5947999999999 0 1 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31561.inp" -scrdir="/scratch/" chk=000019615.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019615 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 35 14 14 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 34.9688527 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 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 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 7 8 11 5 10 22 5 7 9 6 8 16 17 18 19 20 21 10 12 13 23 24 25 14 26 15 27 15 28 1.7232 1.4838 1.4817 1.4628 1.363 1.3796 1.0109 1.3772 1.4925 1.4232 1.4828 1.5456 1.0953 1.0966 1.0962 1.0974 1.0987 1.097 1.4002 1.4095 1.3996 1.0959 1.0957 1.0956 1.3995 1.087 1.3975 1.085 1.3931 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 10 5 5 7 3 3 4 5 5 5 8 8 16 2 2 2 4 4 18 2 2 2 6 6 20 4 4 10 3 3 9 2 2 2 23 23 24 9 9 14 10 10 15 1 1 12 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 11 11 10 22 22 7 9 9 4 6 6 8 16 17 16 17 17 4 18 19 18 19 19 6 20 21 20 21 21 10 12 12 9 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 15 15 14 28 28 112.1123 109.9736 110.511 109.4391 125.5711 124.9897 122.0262 107.2105 130.7481 108.9263 126.0945 124.9609 109.0004 111.1193 109.1163 109.8956 109.6441 108.0449 109.6621 109.4144 111.0275 109.4503 108.9573 108.3005 111.6367 110.0305 110.3669 109.7546 107.8175 107.107 106.9437 134.3794 118.6767 107.4789 129.971 122.5501 112.1631 110.5582 110.5468 108.4049 108.3605 106.6133 119.287 119.9474 120.7655 117.6528 121.4056 120.9415 119.5063 119.7086 120.7851 121.0479 118.5541 120.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 22 22 5 5 22 22 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 4 4 4 5 5 5 16 16 16 17 17 17 4 4 12 12 4 4 10 10 3 3 9 9 9 9 26 26 10 10 27 27 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 18 19 4 18 19 6 20 21 6 20 21 23 24 25 23 24 25 4 6 4 6 9 13 9 13 3 6 3 6 2 18 19 2 18 19 10 12 10 12 8 16 17 8 16 17 2 20 21 2 20 21 2 20 21 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 28 -50.962 -171.0185 69.4985 -174.3346 65.6089 -53.8742 65.3018 -56.8144 -174.8045 -171.6282 66.2556 -51.7345 63.0938 -58.0292 -175.8478 -61.2106 177.6664 59.8477 -0.33 -178.8306 179.5242 1.0235 0.1226 -179.8104 -179.7326 0.3344 179.1253 -2.3529 0.3994 178.9211 20.2548 140.2894 -101.455 -161.3517 -41.3171 76.9385 -0.3193 179.5271 -178.8935 0.953 -168.4953 -47.2412 71.7924 13.2354 134.4894 -106.4769 -42.9474 79.3274 -164.331 -164.9446 -42.6699 73.6718 76.4374 -161.2878 -44.9462 0.1229 -179.938 -179.752 0.1871 179.9976 0.0616 -0.1698 179.8942 179.8337 -0.1063 -0.0904 179.9695 -179.9243 0.064 0.0112 179.9994 -0.0222 -179.9852 179.9182 -0.0448 -179.9777 -0.0154 0.0341 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6592 LenP2D= 22237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.73D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00792 0.00883 0.01153 0.01402 0.01688 0.01937 0.02014 0.02023 0.02034 0.02069 0.02079 0.02105 0.02131 0.02139 0.02152 0.02308 0.03440 0.04422 0.05022 0.05581 0.06156 0.06871 0.07061 0.07545 0.08303 0.08766 0.09022 0.09756 0.09901 0.11864 0.14999 0.15997 0.16000 0.16008 0.16025 0.16063 0.16067 0.16229 0.17071 0.17872 0.20596 0.22574 0.24202 0.24361 0.24686 0.25085 0.25104 0.27046 0.27544 0.31681 0.32185 0.33685 0.33881 0.34031 0.34055 0.34074 0.34099 0.34166 0.34180 0.34192 0.34505 0.34886 0.35114 0.35363 0.35698 0.37039 0.38839 0.39718 0.41643 0.43813 0.45274 0.45845 0.45954 0.46527 0.47226 0.50068 0.52990 RFO step: Lambda=-2.37392857D-07. 1 2 0.00064672 0.00000031 0.00000092 0.00000089 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 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 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 3.46687 2.81163 2.80218 2.78477 2.65519 2.64831 1.92291 2.63023 2.84692 2.73300 2.83544 2.92997 2.09516 2.09346 2.09415 2.12331 2.11804 2.08830 2.73034 2.68498 2.66426 2.11662 2.08840 2.08723 2.64940 2.06681 2.66722 2.06981 2.68165 2.06624 1.97403 1.94848 1.97151 1.90356 2.18729 2.19232 2.12977 1.87435 2.27906 1.90867 2.20029 2.17422 1.88182 1.95182 1.93361 1.91246 1.90523 1.87864 1.92788 1.88501 1.94115 1.93182 1.91747 1.85928 1.93366 1.95293 1.88547 1.90326 1.91157 1.87572 1.86780 2.33517 2.08021 1.87039 2.27968 2.13312 1.98127 1.91118 1.91782 1.88058 1.88712 1.88307 2.05080 2.12321 2.10917 2.06001 2.12801 2.09516 2.07049 2.05625 2.15645 2.08577 2.10462 2.09279 -0.79737 -2.91229 1.33661 -3.04392 1.12434 -0.90995 1.16514 -0.96287 -3.02419 -2.88341 1.27176 -0.78956 1.13074 -0.97157 -3.03696 -1.11715 3.06373 0.99834 -0.00288 3.13706 -3.13839 0.00155 0.00065 -3.13960 3.13613 -0.00412 -3.13442 0.00880 0.00390 -3.13607 0.21986 2.30673 -1.92795 -2.91762 -0.83075 1.21775 -0.00344 3.14130 3.13450 -0.00395 -2.84018 -0.73662 1.35919 0.29953 2.40308 -1.78429 -0.84625 1.31060 -2.92444 -2.97434 -0.81750 1.23065 1.25551 -2.87083 -0.82268 0.00171 -3.14109 3.14070 -0.00209 3.13930 -0.00297 0.00115 -3.14112 3.14156 -0.00165 0.00149 3.14146 3.14088 0.00030 -0.00005 -3.14063 -0.00001 3.14055 -3.14001 0.00055 -3.14149 0.00113 -0.00090 -3.14146 -0.00018 0.00002 0.00002 0.00004 0.00010 0.00006 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00002 0.00002 0.00007 0.00005 0.00001 0.00009 -0.00005 0.00000 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00001 -0.00007 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00003 -0.00001 0.00011 0.00001 0.00016 0.00004 0.00013 0.00014 0.00008 -0.00001 0.00006 0.00009 0.00002 0.00003 0.00008 0.00011 0.00008 0.00013 -0.00003 0.00004 0.00011 0.00006 0.00006 0.00008 0.00009 -0.00002 0.00002 0.00021 0.00007 0.00003 -0.00004 0.00013 -0.00012 0.00017 -0.00006 0.00010 -0.00011 0.00001 0.00016 0.00000 -0.00017 0.00001 -0.00005 0.00003 -0.00002 0.00005 -0.00002 0.00012 -0.00019 -0.00006 0.00024 -0.00008 -0.00004 0.00015 -0.00006 -0.00002 -0.00003 -0.00006 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00005 0.00014 -0.00002 -0.00003 -0.00007 -0.00008 0.00024 -0.00010 -0.00014 -0.00004 0.00003 0.00000 0.00016 0.00023 -0.00038 0.00025 -0.00018 -0.00007 0.00057 0.00031 0.00051 0.00038 0.00013 0.00032 -0.00030 -0.00033 -0.00030 -0.00021 -0.00023 -0.00020 -0.00020 -0.00030 -0.00028 -0.00033 -0.00042 -0.00040 0.00005 -0.00021 -0.00019 -0.00045 -0.00009 -0.00024 0.00015 0.00001 -0.00055 -0.00029 0.00002 0.00027 -0.00024 -0.00023 -0.00019 -0.00095 -0.00094 -0.00090 -0.00008 0.00019 0.00055 0.00082 0.00079 0.00074 0.00070 0.00049 0.00044 0.00041 -0.00028 -0.00028 -0.00032 -0.00021 -0.00021 -0.00025 -0.00021 -0.00020 -0.00024 0.00010 0.00023 -0.00011 0.00001 -0.00023 -0.00013 0.00005 0.00016 0.00011 0.00002 -0.00005 -0.00014 -0.00005 -0.00009 -0.00015 -0.00019 0.00002 0.00002 0.00011 0.00010 0.00001 0.00001 0.00005 0.00006 -0.00025 0.00007 -0.00004 -0.00008 0.00013 0.00003 -0.00002 -0.00010 -0.00018 0.00004 0.00008 -0.00010 0.00000 0.00002 0.00002 0.00012 0.00004 -0.00004 0.00004 -0.00009 -0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00001 0.00009 0.00001 0.00005 0.00001 0.00005 0.00010 -0.00007 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0.00003 -0.00001 -0.00005 0.00007 0.00017 -0.00028 -0.00018 -0.00010 -0.00021 -0.00006 -0.00016 -0.00113 0.00005 -0.00004 0.00003 0.00014 0.00019 0.00002 0.00003 -0.00003 0.00012 0.00007 -0.00004 0.00009 0.00004 0.00006 0.00019 0.00015 0.00003 0.00017 -0.00012 0.00000 0.00014 0.00004 0.00003 0.00014 0.00009 -0.00006 0.00003 0.00030 0.00008 0.00009 -0.00003 0.00019 -0.00002 0.00010 -0.00007 0.00006 0.00001 -0.00007 0.00004 0.00007 -0.00011 -0.00012 0.00006 0.00015 -0.00002 0.00001 -0.00008 0.00008 -0.00014 0.00005 0.00020 -0.00005 -0.00016 -0.00012 0.00018 -0.00012 -0.00006 0.00012 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00016 -0.00013 0.00000 -0.00004 -0.00007 -0.00001 -0.00001 0.00014 0.00031 -0.00010 -0.00021 0.00002 0.00011 -0.00013 0.00030 0.00020 -0.00050 0.00028 -0.00005 -0.00023 0.00062 0.00041 0.00065 0.00030 0.00010 0.00034 0.00003 0.00007 0.00003 0.00023 0.00026 0.00023 -0.00042 -0.00037 -0.00048 -0.00067 -0.00063 -0.00073 0.00087 0.00008 -0.00039 -0.00118 -0.00109 -0.00079 0.00017 0.00048 -0.00102 -0.00024 -0.00028 0.00049 -0.00056 -0.00055 -0.00064 -0.00148 -0.00147 -0.00157 -0.00039 0.00033 0.00043 0.00115 0.00178 0.00172 0.00175 0.00088 0.00081 0.00085 -0.00074 -0.00064 -0.00059 -0.00073 -0.00063 -0.00058 -0.00063 -0.00052 -0.00048 0.00091 0.00063 0.00031 0.00004 -0.00075 -0.00056 0.00004 0.00023 -0.00045 -0.00018 -0.00011 0.00017 0.00003 -0.00006 -0.00016 -0.00024 0.00009 0.00019 -0.00018 -0.00008 -0.00009 -0.00019 -0.00001 -0.00011 3.46574 2.81167 2.80213 2.78480 2.65533 2.64850 1.92293 2.63025 2.84689 2.73312 2.83551 2.92993 2.09525 2.09350 2.09421 2.12350 2.11819 2.08833 2.73051 2.68486 2.66426 2.11676 2.08844 2.08726 2.64953 2.06691 2.66716 2.06984 2.68196 2.06632 1.97412 1.94845 1.97170 1.90354 2.18739 2.19224 2.12983 1.87436 2.27899 1.90871 2.20036 2.17411 1.88171 1.95189 1.93376 1.91244 1.90524 1.87856 1.92796 1.88487 1.94120 1.93202 1.91743 1.85912 1.93355 1.95311 1.88535 1.90320 1.91168 1.87573 1.86780 2.33515 2.08022 1.87035 2.27984 2.13299 1.98127 1.91114 1.91776 1.88057 1.88711 1.88321 2.05111 2.12311 2.10896 2.06004 2.12811 2.09503 2.07079 2.05645 2.15595 2.08605 2.10456 2.09257 -0.79675 -2.91188 1.33725 -3.04362 1.12444 -0.90961 1.16518 -0.96281 -3.02416 -2.88318 1.27202 -0.78933 1.13033 -0.97194 -3.03744 -1.11782 3.06310 0.99760 -0.00201 3.13714 -3.13878 0.00037 -0.00045 -3.14039 3.13631 -0.00364 -3.13543 0.00855 0.00362 -3.13558 0.21930 2.30619 -1.92860 -2.91910 -0.83222 1.21618 -0.00383 -3.14156 3.13493 -0.00280 -2.83840 -0.73491 1.36094 0.30040 2.40389 -1.78345 -0.84699 1.30996 -2.92503 -2.97508 -0.81812 1.23007 1.25488 -2.87135 -0.82316 0.00262 -3.14045 3.14101 -0.00205 3.13855 -0.00353 0.00119 -3.14089 3.14111 -0.00183 0.00138 -3.14156 3.14091 0.00024 -0.00020 -3.14087 0.00008 3.14074 -3.14019 0.00047 -3.14158 0.00094 -0.00091 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000026 0.003161 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417950e-07 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 7 8 11 5 10 22 5 7 9 6 8 16 17 18 19 20 21 10 12 13 23 24 25 14 26 15 27 15 28 1.8346 1.4878 1.4828 1.4736 1.4051 1.4014 1.0176 1.3919 1.5065 1.4462 1.5005 1.5505 1.1087 1.1078 1.1082 1.1236 1.1208 1.1051 1.4448 1.4208 1.4099 1.1201 1.1051 1.1045 1.402 1.0937 1.4114 1.0953 1.4191 1.0934 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 8 5 5 10 5 5 7 3 3 4 5 5 5 8 8 16 2 2 2 4 4 18 2 2 2 6 6 20 4 4 10 3 3 9 2 2 2 23 23 24 9 9 14 10 10 15 1 1 12 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 11 11 10 22 22 7 9 9 4 6 6 8 16 17 16 17 17 4 18 19 18 19 19 6 20 21 20 21 21 10 12 12 9 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 15 15 14 28 28 113.1034 111.6397 112.9592 109.0661 125.3223 125.6106 122.0269 107.3923 130.5805 109.3589 126.0675 124.5735 107.8204 111.8313 110.788 109.5759 109.1615 107.6384 110.4592 108.0031 111.2195 110.6853 109.8631 106.5288 110.7908 111.8947 108.0296 109.0485 109.5246 107.471 107.0169 133.7956 119.1872 107.1653 130.6159 122.2188 113.5184 109.5026 109.8831 107.7494 108.1239 107.892 117.5023 121.6513 120.8464 118.0301 121.9258 120.044 118.6301 117.8144 123.5554 119.5061 120.5856 119.9083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 22 22 5 5 22 22 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 4 4 4 5 5 5 16 16 16 17 17 17 4 4 12 12 4 4 10 10 3 3 9 9 9 9 26 26 10 10 27 27 1 1 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 18 19 4 18 19 6 20 21 6 20 21 23 24 25 23 24 25 4 6 4 6 9 13 9 13 3 6 3 6 2 18 19 2 18 19 10 12 10 12 8 16 17 8 16 17 2 20 21 2 20 21 2 20 21 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 -45.6858 -166.8617 76.5819 -174.404 64.4201 -52.1363 66.7578 -55.1685 -173.273 -165.2074 72.8663 -45.2382 64.7867 -55.6669 -174.0049 -64.0079 175.5386 57.2005 -0.1651 179.7403 -179.8165 0.0889 0.0371 -179.8861 179.6872 -0.2359 -179.5888 0.504 0.2236 -179.6836 12.597 132.166 -110.4635 -167.1673 -47.5983 69.7722 -0.1972 -180.0169 179.5935 -0.2262 -162.7301 -42.2054 77.8758 17.1616 137.6862 -102.2326 -48.4866 75.0916 -167.5581 -170.4174 -46.8391 70.5111 71.9353 -164.4865 -47.1362 0.098 -179.9709 179.9489 -0.12 179.8685 -0.1702 0.066 -179.9727 179.9984 -0.0946 0.0852 -180.0078 179.959 0.017 -0.0026 -179.9446 -0.0005 179.9401 -179.9094 0.0313 -179.9939 0.065 -0.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.5947999999999 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.387248 0.000000 5.848646 4.105661 0.000000 5.310315 2.433002 2.229832 0.000000 6.250335 2.768478 1.362998 1.377203 0.000000 7.702783 2.504566 2.537260 2.536862 1.482789 0.000000 5.990249 1.483758 3.652717 1.492539 2.510874 3.019218 0.000000 8.088347 1.481659 3.779044 2.810650 2.465710 1.545572 2.460066 0.000000 4.009701 3.807965 2.241519 1.423221 2.254362 3.693276 2.650722 4.209456 0.000000 4.489206 4.610043 1.379627 2.268856 2.238920 3.675837 3.737925 4.644210 1.400216 0.000000 8.270626 1.462805 5.542445 3.726893 4.198814 3.796104 2.413323 2.419495 5.029050 5.975614 0.000000 2.702500 4.745539 3.566551 2.611182 3.650853 5.057871 3.385554 5.389191 1.409493 2.416899 5.754625 0.000000 4.008273 5.988128 2.518593 3.612857 3.609120 4.999099 5.035391 6.035985 2.455302 1.399646 7.334026 2.830219 0.000000 1.723191 6.078981 4.127588 3.814837 4.604991 6.078280 4.759564 6.615773 2.423878 2.766039 7.141757 1.399499 2.429457 0.000000 2.699938 6.594692 3.725520 4.195573 4.586304 6.051830 5.428640 6.882842 2.802225 2.393284 7.819711 2.428003 1.397543 1.393134 0.000000 8.282775 3.430976 2.813105 3.323386 2.137456 1.095305 3.893031 2.177310 4.328439 4.076631 4.587984 5.710488 5.287930 6.622476 6.445021 0.000000 8.164919 2.889760 2.927274 3.151754 2.113366 1.096636 3.620141 2.175085 4.219692 4.098281 4.143354 5.569761 5.348210 6.536484 6.442262 1.773822 0.000000 5.632241 2.117695 4.304397 2.125818 3.314522 3.934266 1.096247 3.397814 2.884754 4.137065 2.701364 3.235235 5.305945 4.614287 5.475187 4.887047 4.352503 0.000000 6.097783 2.138802 4.170395 2.120446 3.094385 3.554943 1.097444 2.806985 3.074332 4.186092 2.632493 3.630007 5.418606 4.981296 5.723527 4.219264 4.353144 1.778108 0.000000 8.156790 2.125437 4.099640 3.098050 2.873361 2.178001 2.690945 1.098654 4.411057 4.881878 2.724522 5.515055 6.235565 6.732079 7.032560 2.409637 3.063108 3.725787 2.589849 0.000000 9.139713 2.128434 4.633677 3.851513 3.385959 2.151729 3.410163 1.097045 5.249838 5.613279 2.614379 6.438335 6.994242 7.663982 7.897751 2.574341 2.385940 4.228922 3.763121 1.766246 0.000000 6.586284 4.839498 1.010873 3.203844 2.117219 2.849535 4.571753 4.287519 3.216424 2.127127 6.278488 4.483036 2.868863 4.868747 4.224136 2.826952 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4.577560 4.785559 4.037579 3.405718 2.701926 5.965955 6.806728 1.104515 6.796480 8.199727 8.162920 8.800922 4.772798 4.111178 3.680632 3.723738 3.244004 2.351051 6.796367 1.801161 1.786419 0.000000 2.920042 4.737473 4.491898 2.997807 4.272422 5.558798 3.272689 5.563429 2.201330 3.477520 5.521475 1.093709 3.983222 2.175833 3.471030 6.325664 6.095221 2.968020 3.282753 5.594676 6.598114 5.471632 5.682268 5.309095 6.554267 0.000000 4.971443 6.839415 2.904491 4.517399 4.225531 5.491563 6.002691 6.664788 3.499321 2.195592 8.252661 3.985035 1.095295 3.440197 2.177107 5.607692 5.838969 6.376609 6.421384 6.776350 7.603880 2.886343 8.607292 8.558900 8.929398 5.078367 0.000000 2.899906 7.789442 4.710673 5.350503 5.691079 7.158666 6.589057 8.003335 3.936449 3.419975 9.027390 3.461408 2.181326 2.180968 1.093409 7.498352 7.580612 6.659156 6.823466 8.038283 9.050934 5.090361 9.295676 9.085343 9.892299 4.352454 2.516169 0.000000 1.1372902 0.2795023 0.2266265 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6572 LenP2D= 22092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1033.50990377222 -1033.57700697077 -0.067103198547 -1033.72996040731 -0.152953436537 -1033.72800135036 0.001959056952 -1033.76437885512 -0.036377504767 -1033.76530693064 -0.000928075521 -1033.76537961408 -0.000072683438 -1033.76539513958 -0.000015525497 -1033.76539689729 -0.000001757708 -1033.76529919382 0.000097703462 -1033.76529932474 -0.000000130912 -1033.76529933653 -0.000000011793 -1033.76529950183 -0.000000165299 -1033.76529950554 -0.000000003712 -1033.76529950603 -0.000000000487 -1033.76529950603 -0.000000000005 -1033.76529950602 0.000000000014 -1033.76529951 17 1.030564771899e+03 -4.518495847615e+03 1.408621722344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36282290e+00 1.23415590e+00 3.33357770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 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 0.034123391 -0.032992332 0.000899766 -0.001691813 0.001186767 -0.004668971 0.011138030 0.030413640 -0.001387950 -0.009172556 -0.011546533 0.002607228 -0.020228584 -0.011079626 0.001251106 -0.001310704 -0.003961407 -0.000954605 0.001192672 0.010050693 -0.010181291 0.005573792 0.004695678 -0.007419628 0.005049606 -0.024372522 0.001521365 0.017971550 0.023124284 -0.001632626 -0.003206163 -0.000504326 -0.009515514 -0.002047429 -0.008580251 0.000164325 -0.002813620 0.002354764 0.000113567 -0.037515823 0.011262467 -0.000031921 0.014511832 0.019888239 -0.000999682 -0.003392948 0.006531607 0.004926916 -0.004296111 0.002952890 -0.006171127 -0.001273416 -0.006759703 -0.003324540 -0.001403967 -0.008284812 0.013602155 0.000572616 0.000345651 0.014436283 -0.005319637 -0.003314084 -0.003048018 -0.000280598 0.006080128 -0.000308167 -0.003117824 -0.005273540 0.013976259 0.003510948 -0.004729813 -0.002168506 -0.005364635 0.002941145 -0.001553654 0.000411228 -0.005991156 0.000294096 0.003264703 0.006290456 -0.000358288 0.005115457 -0.000728306 -0.000068577 0.037515823 0.010586784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.77883159271 -1033.77885768485 -0.000026092143 -1033.77885702098 0.000000663876 -1033.77885795933 -0.000000938355 -1033.77885798258 -0.000000023252 -1033.77885798890 -0.000000006318 -1033.77885798927 -0.000000000372 -1033.77885798928 -0.000000000012 -1033.77885798931 -0.000000000026 -1033.77885799 9 1.029585364191e+03 -4.485593618042e+03 1.392767203434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -100.686788 -14.044012 -13.992694 -9.951601 -9.940863 -9.938879 -9.928353 -9.926020 -9.913955 -9.913259 -9.913182 -9.909729 -9.908345 -9.907947 -9.896880 -9.165825 -6.991484 -6.977822 -6.977693 -0.900515 -0.844189 -0.791338 -0.744096 -0.729112 -0.706427 -0.668325 -0.653411 -0.631065 -0.597499 -0.552607 -0.547753 -0.529528 -0.494638 -0.484848 -0.448343 -0.430815 -0.420875 -0.407736 -0.402936 -0.392006 -0.385817 -0.384093 -0.374972 -0.365052 -0.350239 -0.338996 -0.332756 -0.331194 -0.316795 -0.312151 -0.304254 -0.299881 -0.259870 -0.254590 -0.246157 -0.193583 -0.178612 -0.164220 -0.046829 -0.014428 -0.002848 0.026962 0.048690 0.072715 0.088183 0.093285 0.103924 0.111978 0.117700 0.121334 0.132990 0.145674 0.153948 0.156207 0.159916 0.160934 0.164453 0.172304 0.188886 0.195315 0.197657 0.214215 0.216233 0.224258 0.229296 0.245521 0.252378 0.259743 0.274459 0.276433 0.281885 0.293140 0.307578 0.309676 0.319423 0.330965 0.337252 0.348261 0.350762 0.354163 0.364571 0.373860 0.377039 0.381244 0.387854 0.389791 0.403386 0.410247 0.417047 0.423729 0.432767 0.446091 0.462282 0.483168 0.501383 0.507405 0.512864 0.528996 0.532722 0.554466 0.585115 0.590003 0.597439 0.606013 0.625821 0.641920 0.657930 0.697343 0.704909 0.715258 0.759288 0.769683 0.792354 0.804060 0.826450 0.836942 0.864266 0.874678 0.893041 0.923632 0.944002 0.954367 0.962368 0.982615 0.998374 1.007734 1.030093 1.061447 1.078453 1.104505 1.117399 1.126026 1.138461 1.150714 1.170520 1.178254 1.197121 1.243087 1.249193 1.307702 1.343194 1.418882 1.438502 1.499715 1.559078 5.890801 5.924137 5.926719 8.831130 22.320007 22.482129 22.536853 22.562409 22.584400 22.590699 22.621036 22.658802 22.679514 22.704613 22.763331 22.818398 31.514604 31.529521 217.734471 137.016908 22.045057 22.049718 15.956727 15.953975 15.954913 15.958888 15.957674 15.956542 15.957550 15.955274 15.952538 15.955555 15.954159 15.952494 21.398078 20.479214 20.497534 20.497308 1.802420 1.723171 1.944138 2.253076 1.643293 1.549697 1.671341 1.908889 1.543079 1.512981 1.534571 1.640933 1.619294 1.446414 1.300026 1.384572 1.203142 1.342824 1.232279 1.454550 1.385578 1.294638 1.306508 1.097321 1.309562 1.079478 1.275318 1.727405 1.277941 1.414679 1.340639 1.548437 1.513299 1.842337 2.381808 1.206402 1.599256 1.379233 1.652051 1.456459 1.672341 2.633436 1.601114 1.293634 1.262661 1.139162 1.358158 1.268309 1.542964 1.427590 1.273829 1.361454 1.319348 1.392025 1.200678 1.033923 1.293522 1.098073 1.436687 1.384102 1.349102 1.331341 1.462074 1.449078 1.257430 1.483256 1.573521 1.556478 1.830844 1.265672 1.730404 1.315402 1.989829 1.585778 1.487887 1.707641 1.484401 1.749898 1.593605 1.770056 1.975175 1.874242 1.925710 1.456328 1.542238 1.862933 1.722552 2.090476 2.168167 2.324349 1.890637 1.892213 2.033995 2.025582 2.189448 2.748052 1.822142 1.773283 2.022607 2.178314 1.909858 2.239595 2.378406 2.032450 2.484437 3.013681 2.135901 3.090433 2.919733 3.179623 2.777839 2.367933 2.454036 2.616302 2.897180 2.731849 2.899332 2.582338 2.727080 2.645034 3.017767 3.009227 3.011937 2.973565 2.722265 2.841235 2.913682 2.611919 2.641483 2.811921 2.824832 2.983267 2.906468 2.657923 2.733015 2.961606 2.677149 2.851100 2.716084 2.965237 2.966209 3.029518 2.996099 3.283986 3.570828 3.739845 16.520013 16.516510 16.580055 34.865576 57.406990 57.407911 57.404280 57.402369 57.403950 57.407888 57.400879 57.398073 57.386373 57.398427 57.390221 57.387837 80.072086 80.072388 561.930166 1.029585364191D+03 PT1239.100S 2017-04-27T09:38:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N 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 -0.032042 -0.067469 -0.425994 0.110911 0.148538 -0.489283 -0.476590 -0.379720 0.191080 0.205644 -0.641037 -0.400291 -0.365862 -0.192498 -0.199146 0.214219 0.243264 0.234283 0.204494 0.198806 0.225985 0.300767 0.191812 0.230693 0.232384 0.253917 0.236368 0.246767 0.00000 -9.93888 -9.92835 -9.92602 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-0.14421 -0.95275 -1.62233 2.75393 0.34316 -0.10621 0.72756 0.58635 2.98260 -0.45692 -0.68051 0.08007 0.00088 0.08840 0.06345 -0.23785 -0.09807 -0.06568 -0.06890 -0.01471 0.00291 -0.09393 -0.01630 -0.04624 0.03803 0.01948 -0.07942 -0.00008 -0.07398 -0.00016 -0.04866 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97450 1.01046 1.08497 0.93058 1.79235 1.79272 1.80260 0.22823 0.22820 0.22805 0.78969 0.79432 0.91365 0.77600 0.78447 0.99236 1.15939 0.83093 0.83179 0.73399 0.89061 0.91031 1.21024 0.06048 0.06752 0.38943 1.15911 0.83114 0.82203 0.74502 0.97000 0.99104 1.16407 0.13872 0.17823 0.47018 1.17423 0.81389 0.73935 0.41421 0.89390 0.89608 0.84741 -0.11455 -0.02680 0.23602 1.17435 0.81398 0.75393 0.34092 0.86300 0.88069 0.82712 -0.07912 0.03392 0.21652 1.17423 0.81419 0.72280 0.64074 0.86197 0.89752 0.92873 0.09689 0.14739 0.19342 1.17430 0.81414 0.72829 0.66299 0.80283 0.90911 0.93405 0.05524 0.17086 0.20632 1.17435 0.81423 0.73225 0.62726 0.91710 0.80833 0.89552 0.17424 0.02694 0.20606 1.17429 0.81382 0.74772 0.47144 0.91531 0.90067 0.81189 -0.08663 -0.14218 0.22834 1.17431 0.81396 0.75794 0.30255 0.88271 0.88026 0.83520 -0.06526 -0.00396 0.20590 1.17429 0.81432 0.73470 0.68322 0.87775 0.86565 0.93361 0.16446 0.15582 0.21868 1.17432 0.81401 0.74514 0.55865 0.89684 0.94540 0.78968 0.03237 0.20334 0.24155 1.17432 0.81415 0.74523 0.53451 0.90383 0.93378 0.79414 0.02197 0.16789 0.26091 1.17449 0.81397 0.74645 0.65352 0.84356 0.84033 0.84749 -0.02922 -0.04166 0.25876 1.17437 0.81414 0.75029 0.52869 0.94254 0.88584 0.78943 0.14685 -0.05938 0.24481 0.51024 0.28185 0.50931 0.25072 0.51385 0.25330 0.50861 0.29715 0.51047 0.29339 0.51664 0.26508 0.49351 0.20536 0.50879 0.30201 0.51306 0.26084 0.51369 0.25860 0.51190 0.23028 0.51449 0.25159 0.51194 0.23869 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 Cl N N 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 -0.090998 -0.084680 -0.469549 0.126260 0.174684 -0.477862 -0.458125 -0.376288 0.165328 0.216392 -0.622509 -0.401297 -0.350729 -0.107703 -0.217569 0.207907 0.239967 0.232852 0.194245 0.196140 0.218278 0.301130 0.189206 0.226100 0.227710 0.257820 0.233917 0.249371 0.00000 -1.52403782e+00 1.28502920e+00 2.45278444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8737 3.2662 0.6234 5.1051 -97.0294 -82.1615 -100.8018 7.6592 -2.8855 -0.6140 -3.6985 11.1694 -7.4709 7.6592 -2.8855 -0.6140 -122.6617 80.9528 -5.4168 -33.9673 50.6369 1.4011 -24.6342 14.7704 -6.2881 0.2270 -4617.1630 -1146.8783 -150.8165 292.8647 -20.8881 179.2033 16.3521 -13.6835 10.5784 -985.0163 -845.6070 -244.5369 4.5515 1.2929 43.0701 0 -1033.778858 8.937E-9 6.265E-5 -2.7497345,8.3041686,-5.5544341,5.6944547,-2.1452876,-0.4565153 C01 [X(C12H13Cl1N2)] -1.5240378 1.2850292 0.2452784 @ -0.000117825 0.000132546 -0.000009830 -0.000025355 0.000026910 -0.000037484 0.000004875 0.000097622 0.000103344 -0.000054319 -0.000001093 -0.000037460 -0.000061088 -0.000083382 -0.000036478 0.000009414 -0.000042787 -0.000013257 0.000049236 0.000068391 -0.000029965 0.000030590 0.000036125 -0.000022119 0.000051229 -0.000129206 0.000070791 0.000073866 0.000086293 -0.000058355 -0.000027088 -0.000040299 -0.000054450 -0.000080315 0.000122143 -0.000010188 -0.000011294 -0.000046128 -0.000012725 0.000187064 -0.000310620 0.000012762 -0.000053732 0.000156999 -0.000008554 -0.000015385 0.000032142 0.000011009 -0.000009215 0.000013973 -0.000009484 -0.000016968 -0.000026727 -0.000003420 0.000000241 -0.000048675 0.000052623 0.000008496 0.000000590 0.000051093 -0.000012570 -0.000018790 -0.000000774 0.000005479 0.000011708 -0.000016795 -0.000003414 -0.000018486 0.000042351 0.000018627 -0.000007806 -0.000002896 -0.000001900 0.000020358 0.000005861 0.000004719 -0.000027550 -0.000000245 0.000022388 0.000009694 0.000007676 0.000024244 -0.000013945 0.000006970 207.5947999999999 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000019615 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5947999999999 0 1 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32071.inp" -scrdir="/scratch/" chk=000019615-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019615 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 35 14 14 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 34.9688527 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 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 2 2 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 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| 0.000321 0.000081 0.007911 0.002195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.4621844350 184 424 184 58 58 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 28 28 28 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 0 207.5947999999999 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.536937 0.000000 5.985813 4.174706 0.000000 5.426096 2.459733 2.282107 0.000000 6.381951 2.787227 1.405065 1.391857 0.000000 7.848599 2.496994 2.589972 2.561017 1.500451 0.000000 6.101778 1.487848 3.719144 1.506525 2.535921 3.042550 0.000000 8.190558 1.482849 3.810857 2.811325 2.465613 1.550474 2.478702 0.000000 4.106940 3.865361 2.290569 1.446242 2.287418 3.741675 2.682521 4.225454 0.000000 4.607117 4.695023 1.401426 2.324264 2.285749 3.738998 3.807464 4.680406 1.444833 0.000000 8.427163 1.473635 5.632244 3.776207 4.242655 3.814100 2.449975 2.464793 5.103554 6.079967 0.000000 2.792162 4.804786 3.628047 2.637172 3.692959 5.112153 3.411665 5.405528 1.420832 2.471543 5.827139 0.000000 4.117112 6.084146 2.554247 3.673871 3.670121 5.079187 5.109263 6.081023 2.499470 1.409865 7.447072 2.889791 0.000000 1.834588 6.133730 4.152592 3.827848 4.627153 6.116870 4.782768 6.617296 2.413321 2.772905 7.213381 1.401999 2.445164 0.000000 2.794462 6.697199 3.774593 4.258188 4.651968 6.136155 5.502822 6.930242 2.843562 2.418704 7.938483 2.485714 1.411430 1.419070 0.000000 8.451359 3.444285 2.850418 3.379505 2.172066 1.108711 3.968132 2.187497 4.397830 4.137466 4.637516 5.791665 5.362922 6.678777 6.533135 0.000000 8.341899 2.841283 3.044904 3.176475 2.158350 1.107812 3.591924 2.181462 4.294851 4.217566 4.085308 5.645078 5.497516 6.613528 6.584601 1.789084 0.000000 5.825892 2.112091 4.369163 2.162665 3.325464 3.918137 1.108176 3.404328 2.967183 4.234903 2.715738 3.341839 5.416773 4.716407 5.607517 4.926442 4.254810 0.000000 6.107313 2.164795 4.303277 2.163887 3.206119 3.694107 1.123606 2.902901 3.086159 4.275271 2.675029 3.580544 5.495718 4.939742 5.764398 4.435976 4.433424 1.788585 0.000000 8.174544 2.166701 4.058603 3.060281 2.833203 2.189639 2.738968 1.120815 4.357288 4.833048 2.867056 5.461143 6.183306 6.648910 6.982608 2.435849 3.090606 3.789731 2.726571 0.000000 9.263437 2.105804 4.707632 3.870772 3.419155 2.184136 3.411047 1.105082 5.292867 5.688575 2.587651 6.474847 7.082933 7.693214 7.982950 2.588445 2.431259 4.206468 3.821428 1.794754 0.000000 6.740051 4.904312 1.017560 3.258845 2.159379 2.902099 4.639205 4.318117 3.275993 2.158728 6.362525 4.559007 2.921845 4.912625 4.289727 2.845904 3.211444 5.321708 5.223753 4.571384 5.078027 0.000000 8.579202 2.177947 6.046343 4.149935 4.681065 4.297890 2.802601 2.816917 5.415998 6.437614 1.120067 6.054480 7.780450 7.439840 8.216017 4.961611 4.786108 3.209893 2.555960 2.772092 2.983321 6.790284 0.000000 8.202965 2.116675 6.119086 4.089666 4.791022 4.592026 2.662863 3.412745 5.260995 6.378591 1.105135 5.769300 7.682332 7.158788 8.017617 5.520827 4.758835 2.457231 2.934935 3.861665 3.605002 6.923966 1.797383 0.000000 9.440564 2.121013 6.182616 4.577560 4.785559 4.037579 3.405718 2.701926 5.965956 6.806728 1.104515 6.796480 8.199727 8.162919 8.800923 4.772798 4.111178 3.680632 3.723738 3.244005 2.351051 6.796367 1.801161 1.786419 0.000000 2.920042 4.737473 4.491898 2.997807 4.272422 5.558797 3.272688 5.563428 2.201330 3.477520 5.521474 1.093709 3.983221 2.175833 3.471030 6.325664 6.095221 2.968020 3.282753 5.594676 6.598114 5.471632 5.682268 5.309096 6.554267 0.000000 4.971444 6.839416 2.904491 4.517400 4.225531 5.491564 6.002691 6.664789 3.499322 2.195593 8.252662 3.985035 1.095296 3.440197 2.177107 5.607693 5.838970 6.376609 6.421385 6.776350 7.603881 2.886343 8.607292 8.558900 8.929398 5.078368 0.000000 2.899906 7.789443 4.710674 5.350504 5.691079 7.158666 6.589057 8.003336 3.936449 3.419976 9.027390 3.461408 2.181327 2.180968 1.093409 7.498352 7.580613 6.659156 6.823467 8.038283 9.050934 5.090361 9.295676 9.085343 9.892300 4.352454 2.516170 0.000000 C12H13ClN2 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 0 207.5947999999999 AuxInfo=1/0/N:11,15,13,6,8,12,7,14,9,4,10,5,1,3,2/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:28ClNNC3C3CCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s2s4;s2s6;s4;s3s9;s2;s9;s10;s1s12;s13s14;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1372901 0.2795023 0.2266265 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= 7260 NPrTT= 36399 LenC2= 6572 LenP2D= 22092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1033.55048158666 -1033.60493902107 -0.054457434409 -1033.74264568490 -0.137706663832 -1033.73708607448 0.005559610423 -1033.77672191695 -0.039635842470 -1033.77882190342 -0.002099986471 -1033.77890774428 -0.000085840855 -1033.77892996096 -0.000022216680 -1033.77893232876 -0.000002367801 -1033.77891969415 0.000012634603 -1033.77891970154 -0.000000007387 -1033.77891981841 -0.000000116874 -1033.77891997033 -0.000000151915 -1033.77891997613 -0.000000005795 -1033.77891997641 -0.000000000285 -1033.77891997646 -0.000000000053 -1033.77891997649 -0.000000000026 -1033.77891998 17 1.029585335826e+03 -4.485593816381e+03 1.392767376144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 4.42D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.06D+02 1.98D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 6.54D-01 1.60D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 5.14D-04 3.24D-03. 56 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 9.91D-08 2.94D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.08D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.99D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.109 -10.258 156.401 -0.474 -1.161 77.584 388.657 -42.041 312.722 1.917 -4.250 127.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1470.200S 2017-04-27T09:45:03.000+02:00 -100.68676 -14.04401 -13.99270 -9.95160 -9.94086 -9.93889 -9.92836 -9.92603 -9.91395 -9.91326 -9.91318 -9.90973 -9.90834 -9.90794 -9.89690 -9.16580 -6.99146 -6.97780 -6.97767 -0.90052 -0.84419 -0.79133 -0.74409 -0.72911 -0.70642 -0.66833 -0.65341 -0.63107 -0.59750 -0.55261 -0.54775 -0.52953 -0.49464 -0.48484 -0.44835 -0.43082 -0.42087 -0.40774 -0.40294 -0.39201 -0.38582 -0.38409 -0.37497 -0.36505 -0.35024 -0.33899 -0.33275 -0.33119 -0.31679 -0.31215 -0.30425 -0.29988 -0.25987 -0.25459 -0.24616 -0.19358 -0.17862 -0.16422 -0.04683 -0.01443 -0.00284 0.02696 0.04869 0.07271 0.08819 0.09329 0.10393 0.11197 0.11770 0.12134 0.13299 0.14568 0.15395 0.15621 0.15992 0.16094 0.16446 0.17231 0.18888 0.19532 0.19766 0.21421 0.21624 0.22426 0.22929 0.24552 0.25238 0.25974 0.27448 0.27644 0.28189 0.29313 0.30757 0.30966 0.31942 0.33097 0.33726 0.34826 0.35076 0.35415 0.36456 0.37384 0.37704 0.38123 0.38788 0.38980 0.40336 0.41025 0.41704 0.42374 0.43277 0.44609 0.46228 0.48315 0.50137 0.50740 0.51288 0.52902 0.53272 0.55449 0.58510 0.58998 0.59744 0.60602 0.62582 0.64190 0.65795 0.69736 0.70493 0.71530 0.75929 0.76965 0.79236 0.80409 0.82645 0.83695 0.86427 0.87470 0.89304 0.92362 0.94401 0.95437 0.96238 0.98261 0.99837 1.00773 1.03009 1.06145 1.07847 1.10452 1.11742 1.12602 1.13845 1.15072 1.17052 1.17828 1.19713 1.24309 1.24917 1.30768 1.34320 1.41888 1.43851 1.49972 1.55908 5.89078 5.92412 5.92674 8.83117 22.32001 22.48213 22.53686 22.56241 22.58440 22.59070 22.62103 22.65880 22.67951 22.70461 22.76333 22.81839 31.51460 31.52951 217.73449 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 Cl N N 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 -0.090959 -0.084686 -0.469539 0.126006 0.174750 -0.477803 -0.458047 -0.376403 0.165362 0.216524 -0.622482 -0.401317 -0.350814 -0.107697 -0.217588 0.207901 0.239966 0.232848 0.194242 0.196185 0.218297 0.301135 0.189201 0.226090 0.227716 0.257821 0.233925 0.249367 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 Cl N N C C C C C C C C C C C C -0.090959 -0.084686 -0.168404 0.126006 0.174750 -0.029936 -0.030958 0.038079 0.165362 0.216524 0.020524 -0.143496 -0.116889 -0.107697 0.031779 0.00000 -1.63350718e+00 1.13558360e+00 2.74738131e-01 2.26109063e+02 -1.02584587e+01 1.56400503e+02 -4.74365095e-01 -1.16109066e+00 7.75841481e+01 0.0003 0.0012 0.0015 2.6950 5.1269 11.1838 65.5269 80.4871 119.0783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5119 80.4711 119.0770 157.0157 175.1782 213.9823 229.0004 264.6531 303.2953 312.3575 330.5754 348.4233 361.3084 388.5853 424.3367 489.5226 495.7915 515.7496 566.3043 584.1035 638.1555 664.7159 682.4278 740.4200 761.8735 786.6688 790.4874 833.9656 867.7543 894.9979 923.8458 967.4500 971.6879 998.9666 1045.7943 1049.2010 1056.9258 1112.7781 1116.0024 1133.7382 1169.4061 1172.4890 1181.4489 1224.0059 1238.3044 1242.2166 1270.1070 1287.2575 1293.7528 1337.6417 1348.7138 1375.7963 1405.2833 1433.4846 1436.9994 1452.5256 1460.4627 1463.3852 1465.5823 1475.8268 1482.5689 1485.3022 1572.4094 1602.2964 1634.8206 2809.4552 2845.1287 2860.6496 2970.5439 2988.3828 3017.9710 3021.6381 3039.7426 3076.5021 3138.7164 3163.6111 3174.7092 3607.9306 3.5195 4.1769 6.2593 3.5993 2.7059 2.3635 1.3742 3.5471 2.9113 4.3671 3.5271 4.8781 2.6128 5.9186 2.8921 2.8078 1.3504 3.8365 3.6851 3.8035 4.6463 6.5624 4.8130 3.8249 2.8100 4.1058 1.5208 3.6285 1.4495 3.0831 1.3318 2.3178 2.3855 2.0022 1.8839 2.2614 2.0063 2.0415 1.6201 1.5072 2.1408 1.6725 1.1706 1.5154 1.8297 1.7303 1.9511 1.7744 1.7419 1.8710 1.6377 1.6115 3.4656 1.1973 2.0463 1.4386 3.2356 1.1294 1.0957 1.6284 1.2030 1.7588 7.2091 7.7133 6.8303 1.0717 1.0665 1.0613 1.0587 1.0849 1.0725 1.1004 1.0899 1.1009 1.0899 1.0928 1.0955 1.0805 0.0089 0.0159 0.0523 0.0523 0.0489 0.0638 0.0425 0.1464 0.1578 0.2510 0.2271 0.3489 0.2010 0.5266 0.3068 0.3964 0.1956 0.6013 0.6963 0.7646 1.1148 1.7084 1.3206 1.2355 0.9610 1.4970 0.5599 1.4869 0.6431 1.4551 0.6697 1.2782 1.3270 1.1772 1.2139 1.4667 1.3205 1.4894 1.1888 1.1414 1.7249 1.3547 0.9627 1.3377 1.6531 1.5731 1.8544 1.7324 1.7178 1.9724 1.7552 1.7971 4.0323 1.4495 2.4897 1.7883 4.0662 1.4250 1.3866 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