Gaussian 09 GINC-KIMIK2125 CBGUSER 000071472 EM64L-G09RevD.01 8-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21480.inp" -scrdir="/scratch/" chk=000071472.chk nprocshared=8 mem=31GB #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 000071472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 6 13 3 9 17 4 5 14 7 15 16 6 8 10 18 19 20 11 21 22 23 24 12 25 12 26 27 28 29 30 1.3626 1.4261 1.4687 1.4523 1.02 1.5408 1.5204 1.0979 1.5245 1.0981 1.0968 1.3812 1.3818 1.3949 1.094 1.0948 1.0947 1.3949 1.0858 1.0955 1.0941 1.0954 1.3949 1.0845 1.3947 1.0861 1.0862 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 9 2 2 2 4 4 5 3 3 3 7 7 15 3 3 6 1 1 5 4 4 4 18 18 19 5 5 11 2 2 2 22 22 23 6 6 12 8 8 12 10 10 11 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 17 17 4 5 14 5 14 14 7 15 16 15 16 16 6 8 8 5 10 10 18 19 20 19 20 20 11 21 21 22 23 24 23 24 24 12 25 25 12 26 26 11 27 27 28 29 30 29 30 30 117.0157 110.5177 109.1575 109.2464 110.1475 110.3498 107.1849 113.1333 105.5939 110.1679 113.0647 109.1131 111.3227 107.9499 108.867 106.2442 119.7643 118.2826 121.953 121.739 119.2357 119.0253 111.7457 109.9645 111.0132 107.5691 108.4738 107.9341 119.0175 122.0465 118.9351 112.2333 112.9844 108.6947 109.5255 107.009 106.028 119.9995 124.1502 115.8502 119.9992 120.0076 119.9932 120.0055 120.0711 119.9234 111.6473 111.6432 107.0719 112.438 106.8296 106.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 9 9 9 17 17 17 3 3 3 17 17 17 2 2 2 5 5 5 14 14 14 2 2 4 4 14 14 3 3 3 15 15 15 16 16 16 3 3 8 8 3 3 6 6 1 1 5 5 5 5 21 21 6 6 25 25 8 8 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 6 6 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 28 29 30 4 5 14 4 5 14 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 1 10 1 10 11 21 11 21 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -179.9944 -0.0034 63.4038 -63.4142 -179.9975 -174.8306 59.5488 -60.4256 -54.6582 179.7212 59.7469 53.9125 -70.5309 172.0726 -66.2067 169.35 51.9534 176.0038 55.8674 -61.0737 -59.9715 179.892 62.9509 60.5911 -59.5453 -176.4864 -116.3539 63.6436 119.7322 -60.2703 1.8061 -178.1964 65.688 -174.9281 -55.5551 -173.5128 -54.1289 65.2441 -58.5869 60.797 -179.83 -0.0121 179.9969 179.9905 -0.0006 179.9939 -0.3518 -0.0086 179.6457 -179.9766 0.0167 0.0147 -179.992 0.0037 179.9156 -179.6615 0.2505 -0.0196 -179.9854 179.9866 0.0207 0.0103 179.9762 -179.9017 0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6073 LenP2D= 20782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.00D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00436 0.00480 0.00811 0.00975 0.01196 0.01631 0.01846 0.02156 0.02157 0.02158 0.02173 0.02197 0.02238 0.02262 0.02326 0.02560 0.03376 0.04753 0.04852 0.05493 0.05567 0.05598 0.06424 0.07084 0.07637 0.08594 0.09980 0.10695 0.11883 0.12388 0.14925 0.15536 0.15887 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16033 0.16098 0.16119 0.17007 0.18856 0.21602 0.21983 0.22583 0.22893 0.23678 0.24931 0.25212 0.28916 0.29771 0.30552 0.31253 0.33503 0.33882 0.34044 0.34064 0.34183 0.34196 0.34207 0.34254 0.34268 0.34311 0.34340 0.34486 0.35182 0.35261 0.35283 0.35966 0.36073 0.37636 0.40284 0.43111 0.43469 0.44164 0.46463 0.46794 0.48521 0.49721 0.53692 RFO step: Lambda=-2.46641697D-07. 1 2 3 0.00108839 0.00000111 0.00000000 0.00000053 0.00000010 0.00000010 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 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 2.66781 2.76434 2.81027 2.78917 1.94318 2.94171 2.89627 2.10755 2.91316 2.10005 2.09290 2.69166 2.67008 2.67856 2.08706 2.08914 2.08843 2.67108 2.07107 2.11148 2.08754 2.08780 2.67130 2.06775 2.66770 2.06995 2.07123 2.09306 2.09339 2.07939 2.05430 2.01112 1.93074 1.95437 1.88296 1.92107 1.95120 1.94311 1.88289 1.88294 1.99605 1.88255 1.88606 1.90445 1.92401 1.86596 2.12644 2.09580 2.06079 2.02253 2.15013 2.11052 1.93881 1.93122 1.93997 1.88455 1.87742 1.88973 2.12356 2.04305 2.11615 1.99121 1.91093 1.91237 1.87591 1.89136 1.87859 2.08863 2.11087 2.08369 2.08447 2.09883 2.09987 2.09837 2.08393 2.10088 1.94505 1.94569 1.83475 1.91054 1.91278 1.91359 3.11386 -0.02489 1.08961 -1.05080 -3.12283 -2.93950 1.22035 -0.87199 -0.70080 -2.82414 1.36670 0.97737 -1.12544 3.10119 -1.24951 2.93088 0.87432 3.08536 0.96340 -1.04810 -1.08820 3.07302 1.06152 0.97463 -1.14732 3.12436 -2.45554 0.70546 1.74052 -1.38167 -0.32229 2.83871 1.08114 -3.10902 -1.00871 -3.09216 -0.99914 1.10117 -1.04796 1.04506 -3.13781 0.02655 -3.11781 -3.13408 0.00475 3.11518 -0.05749 -0.00773 3.10278 3.14053 -0.00161 0.00191 -3.14023 0.00396 3.14048 -3.10526 0.03126 -0.00583 3.14021 3.13630 -0.00084 0.00297 3.14007 -3.13355 0.00355 -0.00007 -0.00004 -0.00008 -0.00008 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00007 0.00011 -0.00004 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00010 0.00004 0.00004 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00009 -0.00008 -0.00008 -0.00011 -0.00003 -0.00012 0.00001 0.00003 0.00000 0.00005 0.00003 0.00005 0.00001 0.00003 0.00004 0.00002 0.00003 0.00003 0.00001 0.00005 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00006 0.00018 0.00010 0.00012 0.00002 0.00006 0.00020 -0.00010 -0.00011 -0.00006 -0.00007 -0.00002 0.00001 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00007 0.00001 0.00003 -0.00003 -0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00004 0.00004 -0.00006 -0.00002 0.00000 -0.00011 -0.00038 0.00035 0.00039 0.00035 -0.00024 -0.00015 -0.00025 0.00019 0.00027 0.00018 0.00008 0.00006 0.00009 -0.00034 -0.00036 -0.00033 0.00019 0.00021 0.00018 0.00021 0.00022 0.00020 0.00000 0.00002 0.00000 -0.00104 -0.00076 -0.00103 -0.00075 -0.00080 -0.00052 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00005 0.00001 -0.00015 0.00011 -0.00042 -0.00016 -0.00005 -0.00013 0.00022 0.00014 0.00027 0.00012 -0.00001 -0.00016 -0.00010 -0.00011 -0.00001 -0.00003 0.00014 -0.00009 0.00028 0.00005 -0.00009 0.00015 -0.00007 0.00016 -0.00016 -0.00013 -0.00036 -0.00032 -0.00006 0.00016 -0.00005 -0.00003 -0.00001 0.00002 -0.00007 0.00015 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00008 0.00004 0.00005 -0.00003 -0.00010 -0.00004 -0.00006 -0.00005 0.00002 0.00007 0.00005 -0.00007 0.00031 0.00069 0.00023 0.00039 0.00025 -0.00014 0.00005 -0.00020 0.00020 -0.00015 -0.00026 0.00033 0.00007 0.00010 -0.00016 -0.00007 0.00010 0.00001 -0.00011 -0.00009 0.00012 -0.00003 -0.00014 0.00027 -0.00009 0.00003 -0.00004 -0.00003 0.00012 -0.00008 -0.00004 0.00012 0.00022 -0.00012 -0.00023 -0.00010 0.00010 0.00003 -0.00017 0.00015 -0.00005 0.00002 0.00003 0.00004 -0.00009 0.00005 0.00002 0.00014 0.00007 -0.00032 0.00004 0.00006 -0.00200 -0.00155 0.00130 0.00159 0.00140 -0.00070 -0.00052 -0.00027 0.00063 0.00082 0.00106 -0.00009 -0.00004 -0.00022 -0.00137 -0.00132 -0.00150 0.00119 0.00099 0.00086 0.00105 0.00084 0.00072 0.00087 0.00067 0.00054 0.00066 0.00062 0.00058 0.00054 0.00054 0.00050 -0.00005 0.00007 0.00016 0.00028 0.00040 0.00049 0.00016 0.00029 0.00037 0.00015 -0.00030 0.00019 -0.00025 0.00008 0.00033 0.00004 0.00029 -0.00011 -0.00025 0.00037 0.00023 0.00006 0.00004 -0.00020 -0.00021 -0.00027 0.00006 -0.00013 0.00020 0.00006 -0.00027 0.00007 -0.00026 -0.00026 -0.00021 -0.00044 -0.00043 -0.00009 0.00004 -0.00004 0.00001 -0.00002 0.00007 -0.00004 0.00021 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00003 0.00009 0.00009 0.00008 0.00000 -0.00007 0.00000 -0.00003 -0.00004 0.00004 0.00010 0.00008 -0.00005 0.00024 0.00087 0.00034 0.00051 0.00026 -0.00009 0.00025 -0.00031 0.00009 -0.00021 -0.00033 0.00031 0.00008 0.00014 -0.00014 -0.00005 0.00008 0.00001 -0.00009 -0.00004 0.00008 -0.00004 -0.00012 0.00023 -0.00007 0.00003 -0.00003 -0.00004 0.00013 -0.00009 -0.00004 0.00019 0.00022 -0.00009 -0.00025 -0.00014 0.00006 0.00001 -0.00016 0.00014 -0.00009 0.00005 0.00004 0.00007 -0.00012 0.00005 0.00003 0.00018 0.00011 -0.00037 0.00002 0.00006 -0.00211 -0.00192 0.00165 0.00198 0.00175 -0.00093 -0.00067 -0.00051 0.00082 0.00108 0.00124 -0.00002 0.00002 -0.00013 -0.00171 -0.00168 -0.00183 0.00138 0.00119 0.00104 0.00126 0.00107 0.00092 0.00088 0.00069 0.00054 -0.00038 -0.00014 -0.00045 -0.00021 -0.00025 -0.00002 -0.00001 0.00011 0.00016 0.00027 0.00039 0.00044 0.00022 0.00034 0.00039 0.00000 -0.00019 -0.00023 -0.00042 0.00003 0.00020 0.00026 0.00043 0.00016 -0.00013 0.00036 0.00007 -0.00004 -0.00007 -0.00022 -0.00025 -0.00013 -0.00003 0.00015 0.00025 -0.00003 -0.00013 0.00000 -0.00010 2.66755 2.76412 2.80982 2.78874 1.94309 2.94175 2.89623 2.10756 2.91315 2.10012 2.09286 2.69186 2.67003 2.67858 2.08708 2.08916 2.08846 2.67105 2.07116 2.11157 2.08762 2.08780 2.67122 2.06774 2.66767 2.06991 2.07127 2.09316 2.09346 2.07934 2.05455 2.01199 1.93107 1.95488 1.88322 1.92098 1.95146 1.94280 1.88298 1.88274 1.99572 1.88287 1.88615 1.90459 1.92387 1.86592 2.12652 2.09581 2.06070 2.02249 2.15021 2.11048 1.93870 1.93145 1.93989 1.88458 1.87739 1.88969 2.12369 2.04296 2.11611 1.99141 1.91116 1.91228 1.87565 1.89122 1.87865 2.08864 2.11071 2.08384 2.08439 2.09888 2.09991 2.09844 2.08381 2.10093 1.94508 1.94587 1.83485 1.91017 1.91281 1.91365 3.11175 -0.02682 1.09126 -1.04882 -3.12108 -2.94043 1.21968 -0.87251 -0.69998 -2.82306 1.36794 0.97735 -1.12542 3.10106 -1.25122 2.92920 0.87249 3.08674 0.96460 -1.04706 -1.08695 3.07409 1.06244 0.97551 -1.14663 3.12490 -2.45592 0.70532 1.74007 -1.38188 -0.32254 2.83869 1.08113 -3.10891 -1.00855 -3.09189 -0.99875 1.10161 -1.04774 1.04540 -3.13742 0.02655 -3.11800 -3.13431 0.00434 3.11521 -0.05729 -0.00747 3.10321 3.14069 -0.00174 0.00227 -3.14016 0.00392 3.14041 -3.10547 0.03102 -0.00597 3.14018 3.13645 -0.00059 0.00294 3.13994 -3.13354 0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.004585 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.447437e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 6 13 3 9 17 4 5 14 7 15 16 6 8 10 18 19 20 11 21 22 23 24 12 25 12 26 27 28 29 30 1.4117 1.4628 1.4871 1.476 1.0283 1.5567 1.5326 1.1153 1.5416 1.1113 1.1075 1.4244 1.4129 1.4174 1.1044 1.1055 1.1052 1.4135 1.096 1.1173 1.1047 1.1048 1.4136 1.0942 1.4117 1.0954 1.096 1.1076 1.1078 1.1004 -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 = 0.0001|-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 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 6 3 3 9 2 2 2 4 4 5 3 3 3 7 7 15 3 3 6 1 1 5 4 4 4 18 18 19 5 5 11 2 2 2 22 22 23 6 6 12 8 8 12 10 10 11 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 17 17 4 5 14 5 14 14 7 15 16 15 16 16 6 8 8 5 10 10 18 19 20 19 20 20 11 21 21 22 23 24 23 24 24 12 25 25 12 26 26 11 27 27 28 29 30 29 30 30 117.7029 115.2285 110.6231 111.977 107.8856 110.0689 111.7957 111.3321 107.8817 107.8847 114.3653 107.8624 108.0634 109.1168 110.2375 106.9117 121.8362 120.0804 118.0744 115.8824 123.1934 120.924 111.0859 110.6509 111.1518 107.9765 107.5684 108.2737 121.6712 117.058 121.2463 114.0881 109.4885 109.5709 107.4814 108.3671 107.6351 119.6695 120.9438 119.3867 119.4314 120.2543 120.3137 120.2277 119.4002 120.3717 111.4433 111.4799 105.1234 109.4659 109.5945 109.6405 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 13 13 6 6 6 9 9 9 17 17 17 3 3 3 17 17 17 2 2 2 5 5 5 14 14 14 2 2 4 4 14 14 3 3 3 15 15 15 16 16 16 3 3 8 8 3 3 6 6 1 1 5 5 5 5 21 21 6 6 25 25 8 8 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 6 6 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 28 29 30 4 5 14 4 5 14 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 1 10 1 10 11 21 11 21 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 178.4113 -1.4263 62.4303 -60.2062 -178.925 -168.4208 69.9207 -49.9615 -40.1529 -161.8114 78.3064 55.9991 -64.4827 177.6851 -71.5914 167.9268 50.0946 176.7781 55.199 -60.0517 -62.3495 176.0713 60.8206 55.8423 -65.7369 179.0124 -140.692 40.4198 99.7244 -79.1639 -18.4657 162.6461 61.9449 -178.1338 -57.7948 -177.1677 -57.2464 63.0926 -60.0437 59.8777 -179.7833 1.521 -178.6374 -179.5693 0.2723 178.4868 -3.2942 -0.4428 177.7763 179.9393 -0.0924 0.1096 -179.9222 0.2268 179.9361 -177.9181 1.7913 -0.3343 179.9208 179.697 -0.048 0.1701 179.9126 -179.539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.852412 0.000000 2.857262 1.468741 0.000000 3.973591 2.467869 1.540838 0.000000 2.396725 2.453923 1.520354 2.554674 0.000000 1.362569 3.490076 2.510791 3.610291 1.381188 0.000000 3.947380 3.836378 2.557089 1.524471 3.072729 3.720033 0.000000 3.665971 3.017105 2.492328 3.083694 1.381805 2.416019 3.668405 0.000000 3.670874 1.452350 2.400381 3.762257 2.863443 3.458071 4.951585 3.528220 0.000000 2.378880 4.651885 3.789566 4.770172 2.392314 1.394940 4.736698 2.789693 4.487163 0.000000 4.152295 4.308482 3.777374 4.385116 2.392718 2.789809 4.696166 1.394904 4.541557 2.415917 0.000000 3.653959 4.983048 4.282789 5.084343 2.762518 2.416051 5.151902 2.415859 4.946573 1.394881 1.394702 0.000000 1.426089 5.223378 4.283027 5.347826 3.670057 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3.382072 3.691417 1.094736 4.286785 5.051971 4.792250 5.264456 5.477935 4.585016 2.528579 2.515667 3.066516 4.244891 1.776068 1.770607 0.000000 4.557445 2.919461 2.710813 2.946755 2.163436 3.406976 3.782279 1.085772 3.707003 3.875319 2.142473 3.392478 5.777930 3.774206 3.839502 2.374548 3.734456 3.475374 4.434427 4.578659 0.000000 3.204934 2.124462 2.636176 4.051019 3.177981 3.408522 5.042630 4.153985 1.095457 4.526221 5.111263 5.266915 4.254582 2.376390 4.209117 4.651888 2.453828 5.373061 5.988124 4.902719 4.507071 0.000000 3.566324 2.132468 2.777803 4.204004 2.626290 3.081993 5.273270 3.070606 1.094125 3.831835 3.822839 4.152256 4.610532 3.144221 4.679049 4.434304 2.959470 5.318637 6.234435 5.443495 3.409778 1.788385 0.000000 4.725728 2.080639 3.342210 4.537365 3.892654 4.532396 5.849410 4.372518 1.095397 5.488370 5.357231 5.848185 5.833699 3.567389 4.612111 4.787010 2.313142 6.188095 6.673535 5.984419 4.372775 1.761234 1.748952 0.000000 2.685076 5.577210 4.701613 5.700915 3.403140 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5.002288 4.015232 1.095309 4.351294 6.685389 6.700162 6.192375 5.670265 7.037257 5.537519 6.025894 4.312006 4.461830 5.774499 2.210137 6.007439 4.502317 1.820783 0.000000 2.037160 5.634366 4.738474 5.752299 4.432649 3.272835 5.491120 5.667965 5.223372 3.772769 5.970552 5.167388 1.095132 3.975725 6.226222 6.635091 6.089412 5.403737 6.470727 4.774232 6.590084 4.449132 5.175228 6.152568 3.465541 7.040194 5.802288 1.758872 1.758738 0.000000 0.8992176 0.6481747 0.5872408 -9.89397 -9.89338 -9.89103 -9.88857 -9.88842 -9.88568 -9.87806 -9.86655 -0.99020 -0.82593 -0.77730 -0.70594 -0.68690 -0.67149 -0.63591 -0.61162 -0.56853 -0.54513 -0.53124 -0.50744 -0.47742 -0.44350 -0.42842 -0.42174 -0.42012 -0.39728 -0.39407 -0.38013 -0.37011 -0.36291 -0.35075 -0.33556 -0.33471 -0.31860 -0.31018 -0.30816 -0.29106 -0.28423 -0.27785 -0.27460 -0.26267 -0.21733 -0.18841 -0.15615 -0.02783 -0.01158 0.05266 0.07864 0.09111 0.10530 0.11255 0.11934 0.12319 0.13324 0.14060 0.14872 0.15763 0.16292 0.17032 0.17443 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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 0 162.12379999999996 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126549 0.000000 2.849463 1.487128 0.000000 3.680980 2.461050 1.556685 0.000000 2.403620 2.474829 1.532641 2.551091 0.000000 1.411743 3.720108 2.584737 3.504802 1.424363 0.000000 3.406723 3.868173 2.603802 1.541579 3.116568 3.506554 0.000000 3.695200 2.900754 2.552685 3.287969 1.412945 2.433003 4.011198 0.000000 4.391775 1.475965 2.502225 3.818818 3.084848 4.048034 5.082177 3.478100 0.000000 2.488605 4.869880 3.886957 4.714063 2.472447 1.417433 4.599911 2.817914 5.074237 0.000000 4.236134 4.272557 3.865390 4.552319 2.468102 2.825941 4.995866 1.413477 4.630521 2.449561 0.000000 3.762806 5.086785 4.381397 5.136447 2.849143 2.447645 5.237853 2.439623 5.314231 1.413589 1.411685 0.000000 1.462824 5.560062 4.311320 5.056984 3.741811 2.460280 4.517319 4.892633 5.675065 2.870024 5.124494 4.283278 0.000000 2.355803 2.164949 1.115267 2.175603 2.154686 2.655706 2.802073 3.431070 2.734720 4.063924 4.611392 4.856470 3.734388 0.000000 4.417940 2.637359 2.172444 1.111300 3.492480 4.447710 2.175674 4.233722 3.969792 5.732336 5.564613 6.195233 5.771421 2.517992 0.000000 4.421997 2.679245 2.172328 1.107515 2.778663 3.919913 2.187286 3.013715 4.120015 4.923319 4.230598 5.043841 5.796245 3.082044 1.782594 0.000000 4.816597 1.028287 2.084742 2.521550 3.357495 4.579796 4.002164 3.798585 2.090888 5.797853 5.197743 6.047750 6.250971 2.591830 2.255837 2.758245 0.000000 3.097280 4.245286 2.891439 2.195737 2.817725 2.958135 1.104423 3.590098 5.366640 3.808828 4.319891 4.406520 4.082661 3.189022 3.103055 2.542451 4.603272 0.000000 4.469625 4.649761 3.554879 2.191057 4.120652 4.558256 1.105523 4.840632 5.967638 5.556753 5.789558 6.097522 5.483830 3.806591 2.503249 2.535402 4.610425 1.787618 0.000000 3.040127 4.193979 2.860940 2.197120 3.488235 3.584876 1.105151 4.635050 5.217039 4.769564 5.605263 5.655327 3.999307 2.606097 2.548560 3.111705 4.305093 1.782679 1.791571 0.000000 4.548053 2.557812 2.703253 3.253990 2.146248 3.413096 4.288517 1.095963 3.281208 3.913143 2.192296 3.442563 5.845085 3.739691 4.033833 2.734886 3.319513 4.073906 4.986394 5.019006 0.000000 4.193916 2.184749 2.810546 4.161020 3.529119 4.200208 5.252507 4.242535 1.117348 5.317001 5.351794 5.808702 5.354667 2.576023 4.195990 4.708761 2.589039 5.612184 6.177068 5.149682 4.230967 0.000000 4.182650 2.118182 2.798131 4.242119 2.786236 3.604134 5.371581 2.972344 1.104680 4.392368 3.890047 4.510229 5.366054 3.103604 4.640893 4.447623 2.984262 5.432709 6.329192 5.552518 2.963950 1.791745 0.000000 5.496484 2.119329 3.441210 4.568871 4.058784 5.102567 5.952954 4.204742 1.104817 6.055232 5.316531 6.143289 6.771682 3.747981 4.568083 4.724575 2.386652 6.296068 6.750240 6.148613 3.773288 1.801960 1.783376 0.000000 2.763649 5.830225 4.773687 5.569111 3.467327 2.191209 5.244234 3.912064 5.947395 1.094204 3.435783 2.171062 2.546159 4.766407 6.560687 5.870928 6.739341 4.414566 6.177086 5.256641 5.007277 6.049859 5.258572 6.953855 0.000000 5.331224 4.920238 4.733532 5.316466 3.456296 3.921292 5.844439 2.181266 5.256713 3.443527 1.095371 2.180287 6.196960 5.571011 6.289379 4.811484 5.795797 5.177550 6.538473 6.550246 2.534049 6.093832 4.494932 5.774597 4.340675 0.000000 4.655146 6.149369 5.477421 6.193234 3.945174 3.438109 6.209888 3.437409 6.307404 2.172728 2.181470 1.096050 4.928097 5.931415 7.265122 6.049704 7.117140 5.304881 7.018788 6.625748 4.358311 6.801064 5.433236 7.090356 2.488576 2.518728 0.000000 2.133371 6.192927 4.846442 5.351557 4.124529 2.793405 4.565030 5.135112 6.476728 2.862422 5.186678 4.212968 1.107600 4.427451 6.156156 5.989541 6.884089 3.934767 5.417212 4.144418 6.136105 6.274943 6.130959 7.577401 2.339442 6.215310 4.722076 0.000000 2.133956 5.908994 4.834222 5.803947 4.099300 2.778294 5.452395 5.102717 5.771378 2.851007 5.157517 4.193764 1.107773 4.292761 6.536081 6.481313 6.690460 4.982180 6.463804 5.002805 6.090107 5.431156 5.302036 6.828696 2.344751 6.182737 4.707064 1.808785 0.000000 2.047088 5.929396 4.691707 5.349765 4.450146 3.336992 4.735958 5.722449 6.027158 3.944035 6.109333 5.352864 1.100367 3.904083 5.892881 6.226207 6.491474 4.507602 5.639279 3.988017 6.594297 5.532440 5.879487 7.108494 3.639899 7.195843 6.026095 1.804172 1.804825 0.000000 0.8631269 0.6545320 0.5307578 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6051 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.55D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.277778592399 -558.363761352222 -0.085982759824 -558.533485774959 -0.169724422737 -558.538591401203 -0.005105626244 -558.547863357920 -0.009271956717 -558.548288095257 -0.000424737337 -558.548297468395 -0.000009373138 -558.548300262409 -0.000002794014 -558.548319579774 -0.000019317365 -558.548319830733 -0.000000250959 -558.548319822613 0.000000008120 -558.548319961384 -0.000000138771 -558.548319968885 -0.000000007501 -558.548319969010 -0.000000000125 -558.548319969036 -0.000000000026 -558.548319969040 -0.000000000004 -558.548319969 16 5.565987912041e+02 -2.964693879992e+03 1.017420128153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22330229e-01 7.36035925e-01 -6.98475163e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028698142 0.023248257 0.000205978 0.000591300 -0.015198815 0.000269778 -0.008026841 0.001180964 -0.010283601 0.001581628 -0.002678874 -0.000416658 -0.047878073 0.015666121 -0.001371548 0.031601342 -0.008770054 -0.001865708 -0.000683210 0.000287754 -0.003629855 0.008151059 -0.015821982 -0.000091865 -0.006288227 -0.000761257 0.020213605 0.021488759 -0.011352925 -0.000553124 0.002823507 -0.017209224 0.000783524 0.005051204 -0.005312516 0.000193251 0.003606433 0.020342532 -0.000887195 0.008491486 0.011458042 -0.005252970 -0.007015609 0.003251132 0.003715194 -0.000052796 -0.006495655 0.003977444 -0.010484776 -0.000519128 -0.001086481 0.006453658 -0.002322096 -0.000717802 -0.003869533 -0.001071347 -0.006274954 0.002304301 0.007062310 -0.001223818 -0.007472027 0.001450135 0.001400467 0.007840543 0.012979459 -0.000082775 0.005081240 -0.002617329 -0.003569157 -0.003376867 -0.000711157 0.007176144 0.001798768 0.006803129 -0.000340873 0.001013143 -0.006760904 0.000187982 0.006277026 -0.002018758 -0.000204034 0.007421609 -0.004152649 -0.003820452 0.007792753 -0.003866305 0.003498079 -0.005523657 0.003911141 0.000051426 0.047878073 0.009969324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.566645251539 -558.566692349183 -0.000047097644 -558.566691997980 0.000000351203 -558.566736160446 -0.000044162466 -558.566736323690 -0.000000163244 -558.566736422546 -0.000000098856 -558.566736506850 -0.000000084304 -558.566736510848 -0.000000003998 -558.566736511247 -0.000000000399 -558.566736511293 -0.000000000045 -558.566736511293 0.000000000000 -558.566736511 11 5.556443624652e+02 -2.933223051893e+03 1.002373574349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.786957 -13.969589 -9.955581 -9.948778 -9.917324 -9.899426 -9.898784 -9.898753 -9.898256 -9.890904 -9.889329 -9.885730 -9.870865 -0.961387 -0.812529 -0.763559 -0.699863 -0.674791 -0.664601 -0.627806 -0.609474 -0.565296 -0.539196 -0.527171 -0.502790 -0.467495 -0.434144 -0.420181 -0.411831 -0.407108 -0.393798 -0.390273 -0.379074 -0.364249 -0.357391 -0.352548 -0.336195 -0.326337 -0.317717 -0.310972 -0.303881 -0.292764 -0.286696 -0.278628 -0.269032 -0.263975 -0.212523 -0.185090 -0.157946 -0.029855 -0.016756 0.044008 0.075892 0.090112 0.100864 0.106392 0.114784 0.120008 0.134761 0.137556 0.138268 0.152450 0.157842 0.164788 0.169217 0.171897 0.172507 0.181596 0.182104 0.184502 0.194395 0.199420 0.205164 0.218185 0.232172 0.235425 0.235811 0.250540 0.252822 0.260782 0.274334 0.278779 0.292948 0.298879 0.306854 0.317285 0.323358 0.328822 0.337914 0.352403 0.359584 0.374527 0.382872 0.393123 0.400414 0.406972 0.413266 0.419368 0.423695 0.448404 0.466641 0.479612 0.484513 0.487659 0.504636 0.525858 0.550573 0.567751 0.580845 0.606655 0.617828 0.626625 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13232 0.85937 0.94238 0.90822 1.13233 1.00302 1.29529 0.33237 0.21436 0.46379 1.15936 0.83101 0.82956 0.78539 0.93027 1.21800 0.89213 0.14172 0.49511 0.07493 1.17436 0.81405 0.72717 0.62593 0.84349 0.92243 0.82477 0.06627 0.18311 -0.00844 1.17432 0.81419 0.72625 0.62712 0.87832 0.91786 0.85145 0.15518 0.18630 0.07669 1.17436 0.81389 0.75181 0.41666 0.89310 0.90832 0.79299 -0.17093 -0.15408 0.23127 1.17446 0.81381 0.76981 0.38250 0.95981 0.75188 0.81751 -0.01323 0.00100 0.19746 1.17424 0.81437 0.72420 0.68810 0.91441 0.91432 0.87664 0.20670 0.21598 0.16120 1.17439 0.81400 0.75264 0.55000 0.94025 0.91096 0.76054 0.13734 0.08216 0.23111 1.17428 0.81442 0.73242 0.69269 0.93804 0.92207 0.81728 0.22573 0.21694 0.10858 1.17431 0.81410 0.74567 0.52975 0.90971 0.91767 0.81123 0.13271 0.04669 0.28438 1.17438 0.81416 0.75034 0.53043 0.90653 0.92747 0.78159 -0.02885 0.15623 0.24705 1.17442 0.81412 0.75328 0.54368 0.93217 0.90461 0.76571 0.09323 0.02771 0.23236 1.17435 0.81431 0.74773 0.68727 0.80738 0.87535 0.95193 0.12078 0.17764 0.18389 0.51274 0.25746 0.51454 0.30297 0.51283 0.26444 0.50715 0.24024 0.51084 0.25839 0.51139 0.28063 0.51035 0.27520 0.51070 0.21373 0.51093 0.29634 0.51228 0.24490 0.51334 0.27157 0.51635 0.24829 0.51628 0.26090 0.51646 0.26228 0.51186 0.26868 0.51162 0.26762 0.51338 0.24565 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.283467 -0.357482 -0.173146 -0.407689 0.342592 0.144997 -0.690162 -0.353377 -0.642461 -0.366230 -0.259334 -0.241272 -0.540620 0.229800 0.182490 0.222723 0.252603 0.230773 0.207985 0.214446 0.275568 0.192735 0.242816 0.215092 0.235355 0.222817 0.221256 0.219457 0.220761 0.240973 0.00000 3.37658026e-01 6.67841057e-01 -9.37818883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8582 1.6975 -0.2384 1.9170 -68.6714 -74.5911 -80.7926 2.2723 -2.9385 -1.3752 6.0136 0.0940 -6.1076 2.2723 -2.9385 -1.3752 13.2493 -0.8978 7.4199 22.2449 10.0943 -0.9287 -5.2594 2.1753 -1.6826 -7.1136 -1478.6285 -875.8176 -862.3629 10.5560 35.5625 33.9287 82.5132 56.5772 113.4843 -399.2751 -407.9325 -318.9254 33.4558 21.3553 16.7325 0 -558.5667365 3.631E-9 4.505E-5 4.4709916,0.0698543,-4.5408459,1.6893826,-2.1847264,-1.022441 C01 [X(C11H17N1O1)] 0.337658 0.6678411 -0.0937819 @ 0.000050976 -0.000078453 -0.000066519 0.000134017 0.000143959 0.000056961 -0.000064492 -0.000011082 0.000035895 -0.000022461 -0.000036036 0.000010456 -0.000137338 -0.000014852 0.000039464 0.000086122 0.000100273 -0.000028922 0.000003668 -0.000022468 0.000002247 0.000089630 0.000048306 -0.000020475 -0.000066674 -0.000102684 -0.000063038 0.000037864 -0.000086098 0.000021205 -0.000015281 -0.000017592 0.000012079 -0.000062328 0.000024784 -0.000021451 -0.000121983 0.000056717 0.000057266 0.000017891 -0.000017319 0.000002362 -0.000016536 -0.000013515 -0.000016918 -0.000002350 0.000028883 -0.000010143 0.000001930 -0.000031246 -0.000005241 0.000000284 -0.000003477 0.000012990 0.000012363 0.000020983 -0.000014631 0.000001134 0.000006994 0.000005852 -0.000027478 -0.000019833 -0.000003056 0.000025597 0.000010727 0.000014872 0.000019908 0.000016916 0.000012037 -0.000012420 0.000016779 -0.000021002 -0.000027861 0.000015487 -0.000000753 -0.000005685 0.000015612 -0.000005636 0.000011641 0.000004619 0.000004395 0.000033548 -0.000012323 -0.000010004 0.000045213 -0.000018118 -0.000011196 0.000011101 -0.000025943 0.000010904 162.12379999999996 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000071472 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10136.inp" -scrdir="/scratch/" chk=000071472-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 000071472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000060 0.033749 0.007573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.252989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.6383912709 164 380 164 49 49 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 30 30 30 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 0 162.12379999999996 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126549 0.000000 2.849463 1.487129 0.000000 3.680979 2.461050 1.556685 0.000000 2.403620 2.474829 1.532641 2.551091 0.000000 1.411744 3.720107 2.584737 3.504802 1.424362 0.000000 3.406723 3.868173 2.603801 1.541578 3.116568 3.506553 0.000000 3.695201 2.900755 2.552685 3.287970 1.412945 2.433003 4.011198 0.000000 4.391775 1.475965 2.502225 3.818818 3.084848 4.048035 5.082177 3.478100 0.000000 2.488605 4.869880 3.886957 4.714063 2.472447 1.417433 4.599911 2.817914 5.074237 0.000000 4.236134 4.272557 3.865389 4.552319 2.468102 2.825941 4.995865 1.413476 4.630521 2.449561 0.000000 3.762806 5.086785 4.381397 5.136447 2.849143 2.447645 5.237854 2.439623 5.314232 1.413589 1.411686 0.000000 1.462824 5.560061 4.311320 5.056984 3.741810 2.460280 4.517319 4.892633 5.675065 2.870024 5.124493 4.283278 0.000000 2.355803 2.164948 1.115267 2.175603 2.154686 2.655707 2.802072 3.431070 2.734720 4.063924 4.611391 4.856470 3.734388 0.000000 4.417939 2.637359 2.172444 1.111300 3.492480 4.447709 2.175673 4.233722 3.969791 5.732335 5.564613 6.195233 5.771420 2.517991 0.000000 4.421997 2.679246 2.172328 1.107515 2.778663 3.919913 2.187286 3.013716 4.120016 4.923319 4.230597 5.043841 5.796245 3.082044 1.782594 0.000000 4.816597 1.028288 2.084743 2.521550 3.357495 4.579796 4.002163 3.798585 2.090888 5.797853 5.197742 6.047750 6.250971 2.591830 2.255836 2.758245 0.000000 3.097280 4.245286 2.891438 2.195737 2.817725 2.958135 1.104423 3.590099 5.366640 3.808829 4.319890 4.406521 4.082662 3.189022 3.103054 2.542451 4.603271 0.000000 4.469625 4.649762 3.554879 2.191057 4.120652 4.558256 1.105523 4.840633 5.967638 5.556753 5.789558 6.097523 5.483830 3.806591 2.503250 2.535403 4.610425 1.787618 0.000000 3.040127 4.193979 2.860939 2.197119 3.488234 3.584876 1.105150 4.635050 5.217039 4.769564 5.605263 5.655328 3.999307 2.606097 2.548560 3.111705 4.305092 1.782679 1.791571 0.000000 4.548053 2.557812 2.703253 3.253990 2.146248 3.413096 4.288517 1.095963 3.281208 3.913143 2.192295 3.442564 5.845085 3.739691 4.033833 2.734886 3.319512 4.073906 4.986394 5.019006 0.000000 4.193915 2.184749 2.810546 4.161020 3.529119 4.200208 5.252506 4.242535 1.117348 5.317001 5.351793 5.808702 5.354666 2.576023 4.195990 4.708761 2.589039 5.612183 6.177068 5.149681 4.230967 0.000000 4.182649 2.118182 2.798131 4.242119 2.786236 3.604133 5.371581 2.972345 1.104680 4.392368 3.890047 4.510229 5.366053 3.103604 4.640893 4.447623 2.984262 5.432709 6.329192 5.552517 2.963950 1.791745 0.000000 5.496484 2.119328 3.441210 4.568871 4.058784 5.102567 5.952953 4.204742 1.104816 6.055232 5.316530 6.143290 6.771681 3.747980 4.568082 4.724575 2.386652 6.296067 6.750240 6.148612 3.773287 1.801960 1.783376 0.000000 2.763649 5.830225 4.773687 5.569111 3.467327 2.191209 5.244234 3.912064 5.947395 1.094204 3.435783 2.171062 2.546158 4.766407 6.560687 5.870928 6.739341 4.414567 6.177087 5.256641 5.007278 6.049858 5.258572 6.953855 0.000000 5.331224 4.920238 4.733531 5.316466 3.456296 3.921291 5.844438 2.181265 5.256713 3.443526 1.095371 2.180286 6.196959 5.571011 6.289378 4.811484 5.795797 5.177549 6.538473 6.550246 2.534050 6.093832 4.494932 5.774597 4.340675 0.000000 4.655146 6.149368 5.477420 6.193233 3.945173 3.438108 6.209887 3.437408 6.307404 2.172727 2.181470 1.096049 4.928096 5.931415 7.265122 6.049703 7.117140 5.304881 7.018788 6.625747 4.358311 6.801064 5.433236 7.090356 2.488577 2.518728 0.000000 2.133371 6.192926 4.846442 5.351557 4.124529 2.793405 4.565030 5.135112 6.476728 2.862422 5.186678 4.212968 1.107600 4.427452 6.156155 5.989541 6.884090 3.934768 5.417213 4.144418 6.136105 6.274943 6.130959 7.577401 2.339441 6.215309 4.722076 0.000000 2.133957 5.908993 4.834222 5.803947 4.099300 2.778295 5.452396 5.102717 5.771378 2.851007 5.157517 4.193765 1.107773 4.292762 6.536081 6.481314 6.690461 4.982180 6.463805 5.002805 6.090108 5.431156 5.302036 6.828696 2.344751 6.182737 4.707064 1.808785 0.000000 2.047088 5.929395 4.691707 5.349765 4.450147 3.336993 4.735957 5.722450 6.027158 3.944035 6.109334 5.352865 1.100368 3.904083 5.892880 6.226207 6.491474 4.507602 5.639279 3.988017 6.594297 5.532439 5.879487 7.108493 3.639899 7.195843 6.026095 1.804172 1.804826 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:7,9,13,4,11,12,8,10,5,3,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:30ONCCC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s5;s2;s6;s8;s10s11;s1;s3;s4;s4;s2;s7;s7;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8631269 0.6545320 0.5307578 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= 6328 NPrTT= 31699 LenC2= 6051 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.55D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.317801865441 -558.394107908467 -0.076306043025 -558.549331677808 -0.155223769342 -558.554967541877 -0.005635864069 -558.565974124839 -0.011006582962 -558.566531099186 -0.000556974347 -558.566541808840 -0.000010709655 -558.566548182191 -0.000006373351 -558.566718521092 -0.000170338900 -558.566718741603 -0.000000220511 -558.566718769736 -0.000000028134 -558.566718874608 -0.000000104872 -558.566718884667 -0.000000010059 -558.566718884896 -0.000000000228 -558.566718884940 -0.000000000044 -558.566718884940 0.000000000000 -558.566718885 16 5.556443838155e+02 -2.933223186486e+03 1.002373692514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.22D+02 9.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 5.84D+01 1.62D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 2.26D-01 5.07D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 5.03D-05 5.19D-04. 42 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 4.37D-09 7.06D-06. 4 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 3.38D-13 4.05D-08. 2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 4.44D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.239 -2.004 137.503 1.224 13.035 98.833 255.183 -4.572 249.430 6.176 46.109 154.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.400S Thu Jun 8 13:11:10 2017 -18.78696 -13.96958 -9.95558 -9.94878 -9.91732 -9.89942 -9.89879 -9.89875 -9.89826 -9.89090 -9.88933 -9.88573 -9.87086 -0.96139 -0.81253 -0.76356 -0.69986 -0.67479 -0.66460 -0.62781 -0.60947 -0.56529 -0.53919 -0.52717 -0.50279 -0.46749 -0.43414 -0.42018 -0.41183 -0.40711 -0.39380 -0.39027 -0.37907 -0.36425 -0.35739 -0.35255 -0.33620 -0.32634 -0.31772 -0.31097 -0.30388 -0.29276 -0.28669 -0.27863 -0.26903 -0.26397 -0.21252 -0.18509 -0.15794 -0.02985 -0.01675 0.04402 0.07590 0.09013 0.10086 0.10639 0.11479 0.12001 0.13476 0.13756 0.13827 0.15246 0.15785 0.16480 0.16924 0.17189 0.17252 0.18160 0.18211 0.18451 0.19440 0.19943 0.20517 0.21819 0.23219 0.23545 0.23585 0.25054 0.25282 0.26079 0.27434 0.27879 0.29296 0.29888 0.30684 0.31730 0.32338 0.32882 0.33791 0.35241 0.35958 0.37451 0.38287 0.39312 0.40040 0.40698 0.41326 0.41936 0.42370 0.44844 0.46665 0.47962 0.48452 0.48765 0.50464 0.52592 0.55058 0.56774 0.58083 0.60667 0.61781 0.62664 0.64352 0.66174 0.68115 0.73086 0.75771 0.78903 0.80116 0.83688 0.86311 0.87320 0.90343 0.92261 0.92685 0.94656 0.96487 0.99455 1.01778 1.03939 1.05291 1.06757 1.07150 1.08270 1.10253 1.11572 1.12870 1.13231 1.14238 1.15583 1.15840 1.20098 1.21818 1.22507 1.26598 1.33368 1.36115 1.43681 1.49788 1.52940 1.80815 22.32421 22.51464 22.54359 22.56521 22.58906 22.59824 22.65931 22.68142 22.68660 22.72377 22.79935 31.52985 41.57403 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.283575 -0.357505 -0.172962 -0.407839 0.342357 0.145278 -0.690194 -0.353353 -0.642430 -0.366285 -0.259326 -0.241290 -0.540532 0.229798 0.182523 0.222761 0.252599 0.230793 0.207996 0.214464 0.275569 0.192731 0.242808 0.215083 0.235309 0.222827 0.221269 0.219428 0.220736 0.240964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.283575 -0.104906 0.056836 -0.002555 0.342357 0.145278 -0.036942 -0.077784 0.008191 -0.130976 -0.036500 -0.020021 0.140596 0.00000 3.99707630e-01 5.34051302e-01 3.52238345e-01 1.45239310e+02 -2.00390506e+00 1.37502784e+02 1.22440724e+00 1.30351882e+01 9.88334111e+01 -7.2232 -0.0006 -0.0003 0.0004 5.4043 11.7836 42.5047 73.5929 91.0031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3633 73.5787 90.9519 98.7492 127.7475 137.3347 180.9539 184.6041 214.0569 243.6678 255.3573 262.5822 306.8696 350.1746 414.1910 421.6252 466.8686 501.9748 559.3247 561.8722 583.1187 670.1754 720.3535 745.2064 759.0798 773.0510 832.0414 853.8691 904.0295 946.8170 959.4989 983.5935 988.8660 1038.2024 1051.3276 1072.6578 1091.5909 1099.4166 1107.5083 1110.7443 1144.1265 1148.1088 1166.6266 1170.6819 1197.4488 1224.5621 1247.3457 1271.1672 1301.6504 1326.1822 1341.2574 1392.6004 1393.0866 1429.0761 1433.0325 1443.5097 1450.1719 1462.5786 1465.8267 1466.7995 1470.6861 1475.2741 1485.1657 1487.0337 1495.3493 1594.9093 1604.7856 2879.7284 2906.4505 2955.1420 2956.2746 2983.3606 3022.0602 3024.3014 3043.0959 3076.8802 3077.1366 3084.3070 3118.1688 3124.5468 3137.2071 3152.5360 3165.3471 3449.4271 3.3888 3.0728 2.4191 3.1454 2.1159 2.6452 2.2850 1.3970 2.0902 1.2180 1.4394 2.6038 3.1634 3.1452 2.8801 3.8725 5.4029 3.1326 2.9540 3.8982 3.1473 1.9185 2.2597 2.8644 1.4550 3.7159 1.5386 1.4309 1.8388 1.3572 2.5950 1.3698 7.0983 2.1178 1.7915 2.0013 1.9770 1.9555 1.3809 1.2626 2.7809 1.7212 1.3498 1.3811 1.9038 2.8375 1.3406 1.4796 1.2327 1.4211 1.6164 1.2286 3.8837 1.3590 1.2110 1.6270 1.2503 1.1527 1.0905 1.0517 1.1765 1.0459 1.7195 1.0704 1.0539 7.0488 6.4160 1.0553 1.0821 1.0594 1.0358 1.0358 1.0754 1.0974 1.1038 1.1003 1.0999 1.1002 1.0992 1.0849 1.0898 1.0940 1.0988 1.0745 0.0036 0.0098 0.0118 0.0181 0.0203 0.0294 0.0441 0.0280 0.0564 0.0426 0.0553 0.1058 0.1755 0.2272 0.2911 0.4056 0.6938 0.4651 0.5445 0.7251 0.6305 0.5077 0.6909 0.9372 0.4940 1.3084 0.6276 0.6147 0.8854 0.7169 1.4076 0.7808 4.0896 1.3450 1.1666 1.3567 1.3880 1.3926 0.9979 0.9178 2.1448 1.3368 1.0824 1.1152 1.6084 2.5070 1.2289 1.4087 1.2305 1.4726 1.7133 1.4038 4.4407 1.6352 1.4653 1.9975 1.5492 1.4528 1.3806 1.3331 1.4992 1.3412 2.2346 1.3946 1.3885 10.5642 9.7353 5.1562 5.3859 5.4507 5.3336 5.4316 5.7866 5.9136 6.0223 6.1373 6.1361 6.1665 6.2967 6.2402 6.3194 6.4061 6.4868 7.5325 0.3944 1.7443 0.6358 6.5474 0.9305 2.6772 1.1905 0.1583 0.4925 0.7596 1.7624 4.9634 0.2300 5.4261 11.9530 0.7088 5.5600 11.2209 22.3930 3.8996 18.0002 60.3467 6.3702 12.3286 88.9309 3.4813 15.6648 0.3099 6.4362 3.6243 7.4344 2.6814 39.8182 10.1483 8.5830 13.8788 9.2933 10.8972 3.4809 0.3127 27.7339 11.6151 1.4202 16.4581 38.9498 86.8995 5.3781 13.6268 2.7067 1.3886 18.4263 10.0808 7.3855 9.7686 17.6494 5.6410 24.5473 41.3522 1.0770 12.6770 42.1687 6.5939 10.4526 13.8167 12.7543 11.0536 23.4706 125.0133 35.0365 95.3399 37.6413 31.3081 34.0253 28.8183 48.9149 22.7711 62.7280 48.0323 24.6328 1.1753 7.5625 26.0955 23.4954 3.0759 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 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