Gaussian 09 GINC-KIMIK2065 CBGUSER 000216151 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000216151.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216151 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 9 3 9 22 4 6 16 5 17 18 7 8 19 20 21 10 23 11 24 12 13 25 13 26 14 15 27 28 29 30 31 32 1.2211 1.4877 1.395 1.0134 1.5454 1.5327 1.1283 1.5047 1.1092 1.1127 1.4054 1.4028 1.0959 1.0948 1.0983 1.397 1.0874 1.3971 1.094 1.5091 1.3982 1.0885 1.3983 1.0894 1.4892 1.3319 1.0872 1.1005 1.0974 1.1039 1.0812 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 6 3 3 3 5 5 17 4 4 7 3 3 3 19 19 20 5 5 10 5 5 11 1 1 2 7 7 13 8 8 13 9 9 14 10 10 11 12 12 12 28 28 29 12 12 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 22 22 4 6 16 6 16 16 5 17 18 17 18 18 7 8 8 19 20 21 20 21 21 10 23 23 11 24 24 2 12 12 13 25 25 13 26 26 14 15 15 11 27 27 28 29 30 29 30 30 31 32 32 121.1597 117.1801 121.2663 110.4599 109.3397 107.7893 110.5229 109.428 109.2478 114.9749 109.573 108.4697 110.1268 108.1823 105.0186 118.8005 121.9013 119.2759 111.1459 112.7049 110.8768 107.5458 107.0986 107.2042 120.2736 120.1791 119.5471 120.211 120.4065 119.3722 121.4358 123.8634 114.7008 120.2489 119.8031 119.948 120.3716 119.5859 120.0425 113.2093 121.338 125.4289 119.6188 120.1934 120.1877 111.6945 112.6933 110.48 107.5993 106.7771 107.311 123.2027 123.7331 113.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 22 22 22 3 3 22 22 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 1 1 2 2 7 7 25 25 8 8 26 26 9 9 9 15 15 15 9 9 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 4 6 16 4 6 16 1 12 1 12 5 17 18 5 17 18 5 17 18 19 20 21 19 20 21 19 20 21 7 8 7 8 7 8 10 23 10 23 11 24 11 24 13 25 13 25 13 26 13 26 14 15 14 15 11 27 11 27 10 27 10 27 28 29 30 28 29 30 31 32 31 32 -114.991 123.1719 4.5175 57.8925 -63.9446 177.401 -4.1912 175.7354 -176.7833 3.1433 58.2113 -66.433 179.4427 179.348 54.7037 -59.4207 -60.3022 175.0535 60.9292 -176.65 62.5379 -57.6431 61.5508 -59.2613 -179.4423 -58.9068 -179.7188 60.1001 -148.67 33.0601 -24.3167 157.4135 89.9421 -88.3277 -178.1925 1.6355 0.1236 179.9516 178.2212 -2.9537 -0.0407 178.7844 -0.0697 179.8754 -179.8987 0.0464 -0.0968 179.8918 -178.934 1.0546 68.1729 -110.1463 -111.7517 69.9291 -0.0679 179.8815 179.9871 -0.0635 0.1512 -179.7982 -179.8374 0.2132 59.2046 -179.525 -59.4939 -122.5572 -1.2868 118.7442 177.7767 -1.0494 -0.3275 -179.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7264 LenP2D= 24268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.35D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00326 0.00338 0.00547 0.00592 0.00766 0.01010 0.01542 0.01576 0.01859 0.02052 0.02078 0.02107 0.02112 0.02116 0.02120 0.02121 0.02177 0.03093 0.03237 0.03834 0.03922 0.04763 0.04911 0.05442 0.05500 0.05592 0.06159 0.07220 0.07524 0.09975 0.13362 0.14513 0.15900 0.15954 0.15981 0.15993 0.16000 0.16000 0.16001 0.16003 0.16015 0.16029 0.16065 0.16073 0.16222 0.17501 0.18344 0.21984 0.21998 0.22125 0.23516 0.24063 0.24179 0.24739 0.26150 0.26738 0.28050 0.29156 0.30347 0.31112 0.32324 0.32666 0.33123 0.33291 0.33558 0.33881 0.33906 0.33975 0.34146 0.34230 0.34612 0.34816 0.34888 0.34994 0.35138 0.35153 0.35817 0.35888 0.36585 0.41588 0.41996 0.45088 0.45390 0.45629 0.45867 0.46079 0.49104 0.59814 0.86140 RFO step: Lambda=-2.23777690D-08. 1 2 3 0.00158278 0.00000115 0.00000000 0.00000059 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.40980 2.78996 2.61802 1.93148 2.93011 2.92209 2.08777 2.88668 2.09775 2.09742 2.68207 2.68266 2.08914 2.09202 2.08517 2.66961 2.07487 2.67125 2.07099 2.86157 2.67208 2.07140 2.67156 2.07119 2.85899 2.57351 2.07091 2.09141 2.08370 2.08715 2.07060 2.07232 2.14456 2.06856 2.06706 1.94370 1.93310 1.83211 1.93827 1.91905 1.89415 2.03360 1.90164 1.86432 1.90747 1.90462 1.84246 2.08027 2.13676 2.06538 1.93055 1.94135 1.92680 1.88293 1.88996 1.89066 2.11530 2.08221 2.08567 2.10462 2.10196 2.07650 2.13757 2.11934 2.02621 2.09409 2.09267 2.09642 2.10403 2.08471 2.09444 2.00239 2.11980 2.15917 2.08291 2.09995 2.10032 1.93371 1.94832 1.91185 1.89842 1.85791 1.91134 2.11388 2.13725 2.03116 -2.17327 1.94372 -0.09733 0.88369 -1.28251 2.95963 0.05472 -3.09889 -3.00231 0.12727 0.99081 -1.17646 3.12417 -3.12910 0.98681 -0.99574 -1.03242 3.08349 1.10094 -3.09089 1.10008 -0.99936 1.02300 -1.06921 3.11453 -1.08841 3.10257 1.00313 -2.65677 0.52757 -0.49248 2.69186 1.51429 -1.58456 -3.09157 0.04744 0.00903 -3.13515 3.09121 -0.06635 -0.00798 3.11764 -0.00326 3.14023 3.14093 0.00123 0.00122 3.13930 -3.12463 0.01345 0.56581 -2.51322 -2.56391 0.64025 -0.00369 -3.14076 3.13600 -0.00106 0.00471 -3.14142 -3.13336 0.00370 1.15054 -3.01398 -0.89399 -2.05522 0.06345 2.18344 3.10445 0.01013 0.03118 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-0.00006 0.00002 -0.00008 0.00006 0.00046 0.00042 0.00043 0.00149 0.00145 0.00146 0.00065 0.00060 -0.00039 -0.00043 0.00007 0.00003 0.00004 0.00013 0.00009 0.00010 0.00007 0.00003 0.00005 -0.00007 -0.00004 -0.00011 -0.00017 -0.00013 -0.00021 -0.00008 -0.00005 -0.00012 -0.00008 -0.00008 -0.00004 -0.00004 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00049 0.00065 0.00054 0.00070 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00064 -0.00060 -0.00068 -0.00082 -0.00077 -0.00085 -0.00004 -0.00013 0.00013 0.00005 -0.00004 0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00006 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00014 -0.00016 0.00005 0.00012 -0.00013 0.00002 -0.00012 0.00000 0.00011 0.00014 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0.00008 0.00004 0.00009 0.00005 -0.00005 -0.00014 -0.00006 -0.00015 -0.00008 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00009 0.00008 0.00045 0.00065 0.00058 0.00078 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00104 -0.00094 -0.00104 -0.00125 -0.00116 -0.00125 -0.00019 0.00002 0.00003 0.00024 2.40980 2.78995 2.61803 1.93146 2.93011 2.92211 2.08776 2.88667 2.09775 2.09744 2.68210 2.68261 2.08914 2.09203 2.08519 2.66958 2.07487 2.67128 2.07099 2.86158 2.67210 2.07140 2.67154 2.07119 2.85889 2.57351 2.07091 2.09139 2.08371 2.08717 2.07060 2.07232 2.14469 2.06845 2.06714 1.94391 1.93298 1.83212 1.93813 1.91899 1.89426 2.03376 1.90162 1.86430 1.90745 1.90452 1.84246 2.08015 2.13686 2.06541 1.93056 1.94138 1.92687 1.88287 1.88991 1.89066 2.11530 2.08222 2.08567 2.10458 2.10201 2.07649 2.13761 2.11929 2.02621 2.09409 2.09269 2.09641 2.10406 2.08467 2.09445 2.00244 2.11966 2.15925 2.08290 2.09994 2.10034 1.93382 1.94836 1.91186 1.89842 1.85785 1.91124 2.11395 2.13721 2.03111 -2.17268 1.94443 -0.09669 0.88567 -1.28040 2.96166 0.05540 -3.09833 -3.00301 0.12644 0.99127 -1.17607 3.12459 -3.12875 0.98709 -0.99544 -1.03206 3.08378 1.10126 -3.09102 1.10000 -0.99951 1.02279 -1.06938 3.11431 -1.08853 3.10249 1.00299 -2.65806 0.52627 -0.49370 2.69063 1.51299 -1.58586 -3.09148 0.04747 0.00913 -3.13510 3.09116 -0.06650 -0.00804 3.11749 -0.00334 3.14020 3.14090 0.00125 0.00123 3.13930 -3.12454 0.01353 0.56626 -2.51257 -2.56333 0.64103 -0.00367 -3.14071 3.13597 -0.00107 0.00472 -3.14143 -3.13334 0.00371 1.14950 -3.01492 -0.89502 -2.05647 0.06229 2.18219 3.10426 0.01015 0.03121 -3.06290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.006137 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.392673e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 9 3 9 22 4 6 16 5 17 18 7 8 19 20 21 10 23 11 24 12 13 25 13 26 14 15 27 28 29 30 31 32 1.2752 1.4764 1.3854 1.0221 1.5505 1.5463 1.1048 1.5276 1.1101 1.1099 1.4193 1.4196 1.1055 1.1071 1.1034 1.4127 1.098 1.4136 1.0959 1.5143 1.414 1.0961 1.4137 1.096 1.5129 1.3618 1.0959 1.1067 1.1026 1.1045 1.0957 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 9 2 2 2 4 4 6 3 3 3 5 5 17 4 4 7 3 3 3 19 19 20 5 5 10 5 5 11 1 1 2 7 7 13 8 8 13 9 9 14 10 10 11 12 12 12 28 28 29 12 12 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 22 22 4 6 16 6 16 16 5 17 18 17 18 18 7 8 8 19 20 21 20 21 21 10 23 23 11 24 24 2 12 12 13 25 25 13 26 26 14 15 15 11 27 27 28 29 30 29 30 30 31 32 32 122.8741 118.5197 118.4339 111.3658 110.7586 104.9721 111.0549 109.9532 108.5267 116.517 108.956 106.8179 109.29 109.1269 105.5653 119.1909 122.4276 118.3377 110.6125 111.231 110.3977 107.8838 108.2867 108.327 121.1976 119.302 119.5002 120.5857 120.4333 118.9748 122.4739 121.4293 116.0931 119.9825 119.9014 120.1159 120.552 119.4449 120.0027 114.7287 121.4555 123.7113 119.342 120.3182 120.3393 110.7934 111.6303 109.5409 108.7716 106.4504 109.5119 121.1163 122.4553 116.3768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 22 22 22 3 3 22 22 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 1 1 2 2 7 7 25 25 8 8 26 26 9 9 9 15 15 15 9 9 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 6 16 4 6 16 1 12 1 12 5 17 18 5 17 18 5 17 18 19 20 21 19 20 21 19 20 21 7 8 7 8 7 8 10 23 10 23 11 24 11 24 13 25 13 25 13 26 13 26 14 15 14 15 11 27 11 27 10 27 10 27 28 29 30 28 29 30 31 32 31 -124.519 111.3671 -5.5765 50.6317 -73.4822 169.5743 3.135 -177.5531 -172.0197 7.2922 56.7693 -67.4063 179.0019 -179.2844 56.54 -57.0518 -59.1533 176.6711 63.0793 -177.0952 63.0302 -57.2591 58.6134 -61.2612 178.4496 -62.3612 177.7642 57.475 -152.2217 30.2276 -28.2172 154.2321 86.7622 -90.7886 -177.1338 2.7179 0.5175 -179.6308 177.1133 -3.8017 -0.4574 178.6276 -0.1867 179.9218 179.9619 0.0704 0.0699 179.8689 -179.0282 0.7708 32.4184 -143.9968 -146.9013 36.6835 -0.2117 -179.952 179.6796 -0.0607 0.2696 -179.9901 -179.5282 0.212 65.9209 -172.6884 -51.2216 -117.7553 3.6354 125.1022 177.872 0.5807 1.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283413 0.000000 2.812408 1.487678 0.000000 3.881357 2.491697 1.545359 0.000000 3.852169 3.015617 2.572122 1.504694 0.000000 3.918167 2.464280 1.532721 2.529455 3.901820 0.000000 5.078287 4.057143 3.802573 2.505375 1.405422 4.986578 0.000000 3.187710 3.283566 2.997570 2.542180 1.402756 4.485296 2.423033 0.000000 1.221102 1.395008 2.511350 3.541536 3.622354 3.576085 4.697783 3.343047 0.000000 5.656338 5.042108 4.955367 3.795945 2.430304 6.262322 1.396993 2.795710 5.385640 0.000000 4.048506 4.443371 4.368680 3.819376 2.427284 5.871216 2.793071 1.397057 4.256983 2.417195 0.000000 2.412916 2.446002 3.846523 4.709034 4.623880 4.772581 5.417950 4.382315 1.509113 5.925718 4.996773 0.000000 5.228843 5.207380 5.188701 4.313850 2.809889 6.639816 2.423776 2.425352 5.203790 1.398242 1.398280 5.741671 0.000000 3.094820 3.455707 4.734621 5.254101 4.731188 5.904560 5.281302 4.300606 2.503299 5.435175 4.488289 1.489207 5.069478 0.000000 3.379963 3.108975 4.537904 5.546409 5.706032 5.104701 6.472681 5.616231 2.478342 7.081114 6.307843 1.331917 7.010312 2.508262 0.000000 2.330495 2.124122 1.128298 2.195706 2.843867 2.182310 4.226899 2.767546 2.558552 5.206032 4.112454 4.055036 5.165026 4.860450 4.862421 0.000000 4.635794 2.794455 2.183330 1.109198 2.154769 2.728122 2.614379 3.420196 4.041864 3.999604 4.565042 4.981571 4.800676 5.558101 5.659453 3.113622 0.000000 4.576045 3.441586 2.171552 1.112670 2.132369 2.750111 3.004551 3.030982 4.441002 4.248349 4.266671 5.718170 4.762691 6.278893 6.544419 2.514347 1.762948 0.000000 4.606969 3.426322 2.182222 2.798212 4.213815 1.095891 5.285934 4.803251 4.467751 6.575358 6.194515 5.765925 6.965655 6.832595 6.163333 2.518904 3.085190 2.560721 0.000000 4.653439 2.770467 2.200741 2.802824 4.219256 1.094816 5.068014 5.046633 4.058579 6.406531 6.388860 5.020553 6.977143 6.157331 5.201068 3.118099 2.544340 3.121306 1.767202 0.000000 3.795118 2.706017 2.180675 3.492656 4.736920 1.098320 5.898484 5.104898 3.530566 7.110231 6.467895 4.650181 7.358716 5.939708 4.785142 2.523867 3.746211 3.761479 1.764955 1.765290 0.000000 3.190670 1.013380 2.148819 2.779463 3.339561 2.793121 4.092732 3.885064 2.107231 5.118592 4.952871 2.601743 5.490339 3.576917 3.018932 3.028248 2.673405 3.800462 3.814447 2.690272 3.107923 0.000000 5.808744 4.412820 4.117378 2.703772 2.166571 5.044321 1.087361 3.411764 5.281651 2.152239 3.880399 5.945275 3.405259 5.930115 6.856975 4.747166 2.376872 3.118758 5.310612 4.910199 6.032191 4.243612 0.000000 2.410458 3.048576 2.683189 2.772392 2.172091 4.122710 3.419835 1.093995 2.895917 3.889513 2.155891 4.135533 3.411303 4.272426 5.326551 2.086529 3.789026 3.178216 4.425082 4.871593 4.561636 3.870969 4.324430 0.000000 6.687694 5.945224 5.902173 4.660420 3.415018 7.131897 2.155929 3.884220 6.338423 1.088512 3.404605 6.748440 2.158599 6.170950 7.849568 6.236446 4.678055 5.070666 7.435992 7.163542 8.019026 5.894499 2.474226 4.978017 0.000000 4.112558 5.021298 5.008190 4.694209 3.411376 6.511434 3.882459 2.154394 4.557451 3.406060 1.089397 5.238594 2.160373 4.617443 6.568229 4.553281 5.523421 5.098268 6.828123 7.134467 6.982210 5.635159 4.969793 2.471575 4.306840 0.000000 6.034604 6.191494 6.246359 5.400937 3.897065 7.713101 3.409284 3.410390 6.060068 2.160106 2.160079 6.457697 1.087178 5.588893 7.734251 6.172747 5.865840 5.825087 8.040858 8.054167 8.405862 6.460735 4.302122 4.306460 2.488410 2.490354 0.000000 3.436814 3.391064 4.545448 4.740597 4.027683 5.822785 4.365491 3.731332 2.778634 4.432311 3.808259 2.154145 4.170686 1.100457 3.246002 4.779111 4.977960 5.778456 6.700688 6.004988 6.059623 3.409448 5.007223 3.973374 5.109855 4.115041 4.701171 0.000000 4.103625 4.359894 5.720505 6.227596 5.708557 6.799949 6.117328 5.340580 3.470371 6.183824 5.416218 2.163993 5.850411 1.097357 2.685760 5.911552 6.421811 7.282445 7.775429 6.955795 6.784172 4.315918 6.695069 5.362237 6.801852 5.511595 6.254646 1.773543 0.000000 2.898225 3.943927 5.036707 5.592053 4.941579 6.294332 5.595289 4.201532 2.763831 5.610049 4.222610 2.141687 4.976160 1.103939 3.215029 4.914062 6.080546 6.522991 7.134719 6.712040 6.289164 4.301305 6.388308 4.039146 6.410571 4.095575 5.398518 1.769467 1.773079 0.000000 4.342563 4.121107 5.577829 6.500007 6.568691 6.129866 7.205707 6.474220 3.485415 7.707753 7.028406 2.126063 7.629031 2.804322 1.081194 5.926720 6.537083 7.531059 7.201904 6.140779 5.806453 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2.872086 5.937602 4.540637 2.168541 5.351974 1.106728 3.244964 4.997734 6.092632 6.626573 7.190541 6.669952 6.283025 4.088828 6.583928 4.148233 6.762978 4.432979 5.828091 0.000000 3.952000 4.587974 5.951518 6.790891 6.515956 6.881995 7.263257 5.982069 3.500855 7.524605 6.291486 2.175914 7.075822 1.102648 2.678246 5.968614 7.073341 7.781810 7.873493 7.124796 6.628272 4.631482 7.886562 5.636491 8.305256 6.213996 7.570327 1.796128 0.000000 2.611954 4.092561 5.190054 6.176993 5.932110 6.175535 6.930344 5.152814 2.740639 7.241410 5.557982 2.150947 6.624962 1.104470 3.268444 4.899783 6.715404 7.021438 7.037313 6.683030 5.851691 4.531390 7.683465 4.540918 8.171322 5.327641 7.179480 1.771159 1.802556 0.000000 4.515627 4.008826 5.459501 6.338077 6.502202 5.972302 7.175537 6.489372 3.515604 7.784265 7.152826 2.144169 7.778806 2.786456 1.095715 5.874983 6.276321 7.364220 7.069645 5.867406 5.709427 3.637333 7.478243 6.253614 8.484973 7.428239 8.475727 3.521290 2.470578 3.592916 0.000000 3.918659 2.723670 4.023470 4.991396 5.524278 4.260684 6.309111 5.780308 2.764948 7.205332 6.743692 2.158720 7.405812 3.542067 1.096625 4.618731 4.847592 5.938643 5.365935 4.056211 4.029681 2.283794 6.474052 5.523630 7.956896 7.199713 8.277422 4.197177 3.770216 4.178075 1.863020 0.000000 0.7700986 0.3962901 0.3123061 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7211 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.351377276828 -634.373237916926 -0.021860640099 -634.558936113355 -0.185698196429 -633.923195791357 0.635740321998 -634.638238544214 -0.715042752857 -634.691376622154 -0.053138077940 -634.694257542939 -0.002880920785 -634.694322075818 -0.000064532879 -634.694350621316 -0.000028545498 -634.694352331698 -0.000001710383 -634.694233440430 0.000118891269 -634.694233690314 -0.000000249884 -634.694233622024 0.000000068290 -634.694233878981 -0.000000256957 -634.694233891236 -0.000000012255 -634.694233892325 -0.000000001089 -634.694233892386 -0.000000000060 -634.694233892390 -0.000000000005 -634.694233892 18 6.320615787305e+02 -3.423549688043e+03 1.183438249777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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. -1.39933485e-01 -1.93808730e-01 -1.31860479e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023910201 -0.002152819 0.066246338 0.009433919 -0.004288095 0.012273407 -0.000955692 -0.001287086 0.003237775 0.001833888 -0.008928775 -0.000336541 -0.003290821 -0.004497370 -0.006108073 -0.002906689 -0.004445929 0.007133572 0.000329902 -0.000182747 -0.001648334 -0.003835751 -0.004546096 0.008508325 -0.024178270 -0.005101119 -0.061645281 0.005596641 0.004658538 -0.008666599 0.001046176 0.004179903 0.009581930 0.020048832 -0.002430607 0.002739270 0.004994859 0.008360907 0.001831023 0.003083317 0.014839351 0.004018468 -0.022368404 -0.004815596 -0.007187856 -0.007871007 0.002574322 -0.014003089 -0.001080914 0.000634535 0.000093428 -0.002905682 -0.001213619 0.000909497 0.005037104 -0.004473802 0.000466634 -0.000760066 0.001717380 -0.008125416 -0.003098040 0.000529098 0.002886841 -0.004506633 0.003808946 -0.005509279 -0.001060479 -0.003331739 -0.005801829 0.000393525 0.000631692 0.000508799 0.002609240 0.002546793 -0.004026810 0.000063289 0.001898500 0.004033245 0.003002944 0.005143555 0.000728411 0.004000222 -0.000897195 -0.001855975 -0.004146975 0.002116734 -0.001381386 0.001795092 -0.000684351 0.001396413 -0.003732635 0.011555627 -0.001682877 -0.000481089 -0.011918939 0.001385970 0.066246338 0.011416721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.707413807927 -634.707458142788 -0.000044334862 -634.707458071261 0.000000071528 -634.707458256639 -0.000000185378 -634.707458308740 -0.000000052101 -634.707458313401 -0.000000004661 -634.707458313692 -0.000000000291 -634.707458313739 -0.000000000047 -634.707458313723 0.000000000016 -634.707458314 9 6.313802533382e+02 -3.381515218797e+03 1.162803144121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728254 -14.023408 -9.997011 -9.943355 -9.926795 -9.912636 -9.907724 -9.904593 -9.902716 -9.900880 -9.900596 -9.900180 -9.895497 -9.893290 -9.888061 -0.939616 -0.843853 -0.773037 -0.737629 -0.712771 -0.677146 -0.668116 -0.623567 -0.616770 -0.581898 -0.547417 -0.533498 -0.523752 -0.506837 -0.458042 -0.442162 -0.428845 -0.407251 -0.406755 -0.394333 -0.385284 -0.384689 -0.367985 -0.366576 -0.357362 -0.352445 -0.347328 -0.335139 -0.327546 -0.323793 -0.319044 -0.309238 -0.307713 -0.292396 -0.285679 -0.233785 -0.221060 -0.214343 -0.213467 -0.200252 -0.063171 -0.033484 -0.032230 0.020651 0.060895 0.083373 0.096190 0.099083 0.109140 0.114393 0.120841 0.123155 0.126725 0.132762 0.137150 0.140884 0.147833 0.156425 0.164251 0.169005 0.172002 0.177932 0.180722 0.186369 0.200120 0.210112 0.212943 0.218300 0.228493 0.236582 0.241482 0.246718 0.259086 0.268797 0.277524 0.283072 0.284970 0.286876 0.308679 0.313870 0.319467 0.328911 0.334574 0.345478 0.347528 0.353749 0.365142 0.366771 0.373453 0.375158 0.392585 0.400112 0.407917 0.412518 0.418072 0.425257 0.428880 0.439513 0.442628 0.459249 0.464516 0.485295 0.494146 0.498438 0.507846 0.541222 0.566644 0.583348 0.591136 0.604688 0.609304 0.619436 0.633583 0.651176 0.681113 0.691819 0.731884 0.744052 0.786757 0.790125 0.812742 0.818145 0.852670 0.886547 0.891318 0.912729 0.915246 0.930261 0.946031 0.963557 0.988760 0.998250 1.023472 1.032051 1.057565 1.066777 1.079114 1.098030 1.107760 1.114824 1.133327 1.152893 1.170773 1.175516 1.200927 1.210715 1.259492 1.290576 1.313746 1.359938 1.398746 1.479896 1.523536 1.738925 22.319087 22.356422 22.529909 22.559161 22.562863 22.567003 22.629503 22.635892 22.646233 22.683500 22.683754 22.696706 22.785357 31.505421 41.585831 29.117560 22.045156 15.957386 15.959615 15.956107 15.955998 15.956315 15.955717 15.955935 15.956008 15.954992 15.955875 15.954300 15.956406 15.955937 2.431098 2.070693 1.489661 1.525480 1.536517 1.540744 1.601476 1.426750 1.490662 1.569217 1.449122 1.507528 1.421769 1.470371 1.024945 1.196840 1.300854 1.296678 1.210578 1.216868 1.229760 1.222002 1.059898 1.170316 1.174812 1.575913 1.367243 1.239856 1.262545 1.553977 1.418371 1.103536 1.219657 1.417482 1.398966 1.243199 1.180209 1.303021 1.836587 2.341620 1.663195 1.362559 1.400633 1.884448 1.274744 1.178653 1.232472 1.504621 1.144156 1.259204 1.230373 1.337493 1.351514 1.095214 1.083573 1.175403 0.981116 1.332730 1.205653 1.273401 1.234762 1.177055 1.093348 1.087955 1.254423 1.058822 1.461776 1.397197 1.134096 1.108428 1.268923 1.540736 1.399501 1.355003 1.198508 1.338589 1.461278 1.726070 1.336000 1.540434 1.508816 1.478474 1.400911 1.639989 2.040086 1.808710 1.593022 1.575137 1.686270 2.663891 1.946039 1.820018 2.093858 1.600448 1.715447 2.041190 1.846617 2.153893 2.018496 2.263788 2.073727 1.995797 2.468854 2.065155 2.088533 1.903110 3.142866 1.964298 2.120263 2.000509 2.329167 2.104657 3.174129 2.065654 1.909577 2.369367 2.497124 2.441159 2.439800 2.507533 2.637676 2.701758 2.822813 2.997320 3.059382 2.980459 2.943819 3.137428 2.590932 2.983807 2.919592 3.023139 2.841362 2.630852 2.822916 2.829403 2.657256 2.683150 2.738478 2.642279 2.733312 2.719468 2.672543 2.600381 2.566825 2.666742 2.677938 2.699838 2.715468 2.857542 3.083548 3.175494 3.258722 5.221598 57.409545 57.408728 57.414721 57.407547 57.407719 57.391090 57.399136 57.398252 57.385681 57.391822 57.385869 57.395052 57.381400 80.073740 105.843102 6.313802533382D+02 PT2503.100S 2017-11-22T22:50:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242804 -0.374827 -0.045499 -0.554799 0.536446 -0.725615 -0.448660 -0.398479 0.138746 -0.232316 -0.269625 0.374657 -0.256119 -0.815859 -0.718784 0.247756 0.199231 0.226546 0.219505 0.203875 0.241199 0.296824 0.235850 0.271444 0.227268 0.234893 0.231992 0.239188 0.228754 0.253816 0.235550 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85919 0.97016 0.86803 1.12258 1.20433 1.05006 0.39467 0.43829 0.25236 1.15918 0.83111 0.82469 0.71818 1.09087 1.03638 0.97912 0.36219 0.24839 0.12870 1.17434 0.81416 0.73013 0.55493 0.82905 0.80538 0.95732 0.03867 -0.00643 0.15297 1.17427 0.81412 0.72171 0.67830 0.87616 0.89636 0.90265 0.12621 0.14907 0.20332 1.17442 0.81400 0.75611 0.39892 0.81622 0.85061 0.90734 0.06198 -0.03040 -0.25725 1.17426 0.81428 0.72500 0.70208 0.91354 0.87350 0.91872 0.21796 0.14420 0.21523 1.17439 0.81407 0.75073 0.55384 0.82817 0.87107 0.91429 0.17757 0.15366 0.18768 1.17438 0.81399 0.75104 0.57505 0.83454 0.86310 0.91835 0.17479 0.11939 0.17554 1.17455 0.81405 0.79177 0.26987 0.81378 0.82948 0.84184 0.13798 0.09720 0.04759 1.17442 0.81415 0.75506 0.52168 0.82529 0.86214 0.91575 0.18569 0.08280 0.09372 1.17442 0.81412 0.75491 0.53099 0.81735 0.86714 0.91868 0.13383 0.13097 0.11317 1.17449 0.81400 0.76390 0.38583 0.85390 0.86632 0.83169 0.04164 -0.12369 0.05394 1.17442 0.81417 0.75467 0.53287 0.82917 0.87660 0.89767 0.19851 0.17647 -0.00711 1.17419 0.81432 0.72404 0.73823 0.93123 0.87627 0.92510 0.22949 0.15791 0.21845 1.17442 0.81420 0.75091 0.61507 0.86798 0.91766 0.83140 0.19534 0.30926 0.20983 0.51096 0.23760 0.51254 0.28946 0.50909 0.26305 0.50948 0.27516 0.51010 0.29211 0.50935 0.25085 0.49458 0.20566 0.51703 0.25614 0.51355 0.22113 0.51652 0.25982 0.51622 0.25446 0.51612 0.25664 0.50613 0.25911 0.51060 0.27344 0.50310 0.23370 0.51202 0.25751 0.51318 0.26435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.292176 -0.378816 -0.050524 -0.542180 0.508050 -0.698763 -0.425470 -0.400173 0.181888 -0.230699 -0.255589 0.337979 -0.247441 -0.789234 -0.686068 0.251442 0.197998 0.227853 0.215363 0.197787 0.239797 0.299757 0.226829 0.265321 0.223655 0.229314 0.227240 0.234757 0.215964 0.263201 0.230467 0.222470 0.00000 -2.04250502e-01 -2.03443146e-01 -1.32980145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5192 -0.5171 -3.3800 3.4585 -88.1571 -82.0544 -92.2734 0.4791 4.3302 3.9727 -0.6622 5.4406 -4.7784 0.4791 4.3302 3.9727 -13.6673 0.9809 9.3043 4.1119 29.1085 -7.4029 19.2488 0.9651 17.7744 -4.9602 -2980.5887 -1444.8199 -747.9727 -35.0284 334.8032 -64.1809 -89.8126 315.9515 -76.0548 -660.9378 -589.1114 -366.4698 -39.7092 99.5649 -8.1494 0 -634.7074583 6.249E-9 1.046E-5 -0.4922994,4.0449351,-3.5526358,0.3562213,3.2194262,2.9535806 C01 [X(C13H17N1O1)] -0.2042505 -0.2034431 -1.3298015 @ -0.000002293 0.000006967 -0.000022328 -0.000014934 0.000020040 0.000026937 0.000011758 0.000002742 -0.000002009 -0.000001412 -0.000003070 0.000007153 0.000005894 0.000002981 0.000020299 0.000002875 0.000015817 -0.000008991 0.000003474 -0.000008600 -0.000007039 -0.000007387 -0.000012984 -0.000009187 -0.000004444 0.000009212 0.000005880 -0.000003370 -0.000020230 -0.000004694 0.000010466 0.000001475 -0.000018014 0.000009753 0.000021929 0.000006950 -0.000001982 -0.000004790 0.000002598 -0.000004587 -0.000025322 -0.000039412 0.000021698 0.000012046 0.000023170 0.000003046 0.000006728 0.000003934 -0.000007597 0.000001622 0.000001398 0.000003044 -0.000004688 0.000002125 -0.000008376 -0.000001754 0.000005303 -0.000006834 -0.000002724 0.000005729 -0.000006921 -0.000000889 0.000008232 -0.000002472 -0.000020768 0.000000772 -0.000002316 -0.000006598 -0.000001506 -0.000004565 0.000002921 0.000001239 -0.000000282 -0.000009375 -0.000005056 0.000002646 -0.000003297 -0.000004620 0.000003261 -0.000006879 -0.000008582 0.000009010 0.000002953 0.000011360 0.000008324 0.000009672 -0.000003443 0.000000266 0.000013644 0.000006593 -0.000004696 -0.000002831 -0.000006190 -0.000011049 0.000004050 0.000001402 186.14519999999993 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216151 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28403.inp" -scrdir="/scratch/" chk=000216151-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 000216151 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000047 0.064841 0.017636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.573342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.6243894226 184 428 184 55 55 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332936 0.000000 2.876833 1.476382 0.000000 4.032131 2.500382 1.550548 0.000000 4.127012 3.061728 2.617746 1.527563 0.000000 3.890091 2.487779 1.546302 2.553036 3.958380 0.000000 5.419393 4.167413 3.870676 2.542174 1.419291 5.062354 0.000000 3.487340 3.306016 3.061799 2.583485 1.419602 4.562574 2.437704 0.000000 1.275211 1.385395 2.513855 3.625667 3.820666 3.518381 4.976943 3.539975 0.000000 6.073272 5.183350 5.051591 3.852896 2.467238 6.362663 1.412694 2.825214 5.736087 0.000000 4.429473 4.515253 4.458042 3.876478 2.460804 5.969948 2.812755 1.413563 4.540135 2.440732 0.000000 2.435784 2.461255 3.859387 4.823400 4.866406 4.717779 5.787217 4.598690 1.514277 6.391498 5.334021 0.000000 5.660889 5.333322 5.294556 4.380732 2.854528 6.751421 2.447778 2.455289 5.556588 1.414005 1.413730 6.195577 0.000000 2.907902 3.728179 5.007273 5.854866 5.567844 6.035064 6.420087 4.964897 2.549251 6.729863 5.353493 1.512915 6.248418 0.000000 3.595869 2.934698 4.374084 5.317808 5.576129 4.907805 6.361246 5.596568 2.509963 7.077349 6.394741 1.361841 7.097783 2.535852 0.000000 2.349769 2.059874 1.104801 2.189508 2.881136 2.167322 4.277203 2.843830 2.517971 5.290701 4.212179 4.020427 5.269548 4.940194 4.794628 0.000000 4.772387 2.807348 2.180535 1.110080 2.164737 2.756541 2.652377 3.441890 4.111271 4.052028 4.605019 5.088087 4.856351 6.244731 5.317161 3.097300 0.000000 4.684803 3.427272 2.152197 1.109907 2.162501 2.726687 3.026933 3.099295 4.489106 4.293942 4.342255 5.797622 4.832033 6.806844 6.318635 2.502952 1.767880 0.000000 4.591257 3.446089 2.194735 2.796029 4.238538 1.105525 5.306321 4.869644 4.428393 6.617954 6.270915 5.729181 7.033689 6.975415 5.998762 2.527977 3.088559 2.506551 0.000000 4.637478 2.789589 2.203729 2.827381 4.272069 1.107052 5.147406 5.113242 3.997358 6.507598 6.478456 4.957248 7.084754 6.382594 4.871014 3.099102 2.572943 3.111434 1.788692 0.000000 3.675190 2.730203 2.190424 3.513603 4.792234 1.103426 5.983196 5.172707 3.413221 7.221762 6.563070 4.526072 7.475668 5.831981 4.673681 2.491822 3.779542 3.732992 1.790322 1.792015 0.000000 3.227580 1.022094 2.159944 2.764742 3.298609 2.910539 4.116032 3.804692 2.076642 5.152058 4.902975 2.583468 5.492734 3.938428 2.647372 2.982058 2.671841 3.787310 3.914974 2.813488 3.251440 0.000000 6.124393 4.529263 4.172281 2.728255 2.178369 5.105834 1.097976 3.433685 5.542388 2.174595 3.910718 6.306728 3.439441 7.101140 6.679388 4.780186 2.413120 3.116187 5.306226 4.980130 6.108820 4.299967 0.000000 2.613439 3.013316 2.741719 2.815958 2.189157 4.203243 3.439132 1.095918 2.982318 3.920827 2.167968 4.207434 3.439117 4.555877 5.315627 2.180469 3.810215 3.264663 4.522696 4.935208 4.622758 3.758310 4.350736 0.000000 7.124230 6.107091 6.002484 4.718849 3.455914 7.234454 2.177409 3.921321 6.713217 1.096136 3.437008 7.263047 2.180893 7.588047 7.848737 6.322789 4.735922 5.110653 7.470931 7.269280 8.138052 5.954853 2.499806 5.016937 0.000000 4.473150 5.075272 5.097777 4.754169 3.448375 6.612695 3.908743 2.173171 4.814322 3.436183 1.096028 5.537027 2.179341 5.286131 6.724020 4.662236 5.564462 5.184420 6.918880 7.223748 7.076222 5.567596 5.006710 2.483282 4.346563 0.000000 6.490378 6.331787 6.363028 5.476473 3.950403 7.835226 3.442854 3.448578 6.437880 2.182844 2.182824 6.953650 1.095877 6.815427 7.880989 6.289788 5.930727 5.902953 8.117441 8.172343 8.534977 6.473493 4.346107 4.341376 2.517193 2.515344 0.000000 3.168095 3.900125 5.082624 5.668083 5.102383 6.311758 5.820304 4.393213 2.872086 5.937602 4.540637 2.168541 5.351974 1.106728 3.244964 4.997735 6.092632 6.626572 7.190541 6.669952 6.283025 4.088828 6.583928 4.148233 6.762979 4.432979 5.828091 0.000000 3.952000 4.587974 5.951518 6.790891 6.515956 6.881995 7.263257 5.982069 3.500855 7.524605 6.291486 2.175914 7.075822 1.102648 2.678246 5.968614 7.073341 7.781810 7.873493 7.124796 6.628272 4.631482 7.886562 5.636491 8.305257 6.213996 7.570327 1.796128 0.000000 2.611954 4.092561 5.190054 6.176994 5.932110 6.175535 6.930344 5.152815 2.740639 7.241411 5.557982 2.150948 6.624963 1.104470 3.268444 4.899783 6.715404 7.021438 7.037313 6.683030 5.851691 4.531390 7.683466 4.540919 8.171323 5.327641 7.179481 1.771160 1.802557 0.000000 4.515627 4.008826 5.459500 6.338076 6.502202 5.972302 7.175536 6.489371 3.515604 7.784264 7.152825 2.144170 7.778805 2.786456 1.095715 5.874983 6.276320 7.364220 7.069645 5.867406 5.709427 3.637332 7.478243 6.253614 8.484972 7.428238 8.475726 3.521290 2.470578 3.592916 0.000000 3.918659 2.723671 4.023471 4.991396 5.524278 4.260684 6.309112 5.780308 2.764949 7.205333 6.743692 2.158719 7.405812 3.542067 1.096625 4.618732 4.847593 5.938644 5.365935 4.056212 4.029682 2.283794 6.474053 5.523630 7.956896 7.199713 8.277423 4.197177 3.770216 4.178075 1.863020 0.000000 C13H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,13,10,11,7,8,4,12,3,5,9,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s1s2;s7;s8;s9;s10s11;s12;s12;s3;s4;s4;s6;s6;s6;s2;s7;s8;s10;s11;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7700986 0.3962902 0.3123061 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= 7750 NPrTT= 39147 LenC2= 7211 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 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= 181 181 181 181 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.377663065796 -634.345684690897 0.031978374898 -634.538071851232 -0.192387160334 -634.098009568403 0.440062282829 -634.677625855876 -0.579616287473 -634.702834132398 -0.025208276522 -634.706977690939 -0.004143558541 -634.707109699109 -0.000132008170 -634.707131957433 -0.000022258324 -634.707445463476 -0.000313506043 -634.707445788290 -0.000000324814 -634.707446119270 -0.000000330980 -634.707446540608 -0.000000421338 -634.707446611426 -0.000000070818 -634.707446613955 -0.000000002528 -634.707446614123 -0.000000000168 -634.707446614163 -0.000000000040 -634.707446614147 0.000000000016 -634.707446614 18 6.313803049851e+02 -3.381515386324e+03 1.162803245302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.27D+02 8.33D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 8.24D+01 2.09D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.50D-01 4.40D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 9.02D-05 8.37D-04. 53 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 7.39D-09 7.72D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 6.31D-13 8.80D-08. 3 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 3.35D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.349 -10.798 154.650 3.922 14.710 129.721 226.896 -26.410 264.518 16.506 56.548 286.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837S 2017-11-22T22:58:27.000+01:00 -18.72825 -14.02340 -9.99700 -9.94335 -9.92680 -9.91264 -9.90772 -9.90460 -9.90271 -9.90088 -9.90059 -9.90018 -9.89549 -9.89329 -9.88806 -0.93961 -0.84385 -0.77304 -0.73763 -0.71277 -0.67714 -0.66811 -0.62357 -0.61677 -0.58190 -0.54741 -0.53350 -0.52375 -0.50684 -0.45805 -0.44216 -0.42884 -0.40725 -0.40675 -0.39433 -0.38528 -0.38469 -0.36799 -0.36657 -0.35736 -0.35245 -0.34733 -0.33514 -0.32755 -0.32379 -0.31904 -0.30924 -0.30771 -0.29239 -0.28568 -0.23379 -0.22105 -0.21434 -0.21347 -0.20025 -0.06317 -0.03348 -0.03223 0.02065 0.06090 0.08337 0.09619 0.09909 0.10913 0.11440 0.12084 0.12315 0.12673 0.13276 0.13715 0.14089 0.14784 0.15642 0.16426 0.16901 0.17200 0.17793 0.18072 0.18637 0.20012 0.21011 0.21294 0.21831 0.22851 0.23658 0.24150 0.24673 0.25910 0.26880 0.27753 0.28307 0.28497 0.28689 0.30868 0.31393 0.31948 0.32893 0.33456 0.34549 0.34752 0.35375 0.36517 0.36679 0.37346 0.37516 0.39258 0.40009 0.40792 0.41250 0.41806 0.42524 0.42886 0.43952 0.44259 0.45924 0.46452 0.48527 0.49414 0.49844 0.50785 0.54126 0.56664 0.58338 0.59114 0.60474 0.60931 0.61943 0.63357 0.65118 0.68114 0.69184 0.73186 0.74403 0.78677 0.79014 0.81277 0.81814 0.85268 0.88654 0.89132 0.91273 0.91525 0.93026 0.94605 0.96356 0.98876 0.99824 1.02345 1.03205 1.05757 1.06679 1.07911 1.09803 1.10777 1.11483 1.13333 1.15290 1.17077 1.17552 1.20093 1.21071 1.25950 1.29058 1.31375 1.35991 1.39876 1.47990 1.52355 1.73893 22.31909 22.35642 22.52991 22.55916 22.56286 22.56700 22.62950 22.63589 22.64623 22.68350 22.68375 22.69670 22.78536 31.50543 41.58583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.292198 -0.379007 -0.050451 -0.542206 0.508009 -0.698811 -0.425427 -0.400113 0.182138 -0.230709 -0.255617 0.337865 -0.247423 -0.789160 -0.685964 0.251392 0.197988 0.227852 0.215372 0.197798 0.239792 0.299751 0.226827 0.265308 0.223662 0.229317 0.227227 0.234735 0.215958 0.263170 0.230464 0.222462 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 O N C C C C C C C C C C C C C -0.292198 -0.079256 0.200941 -0.116367 0.508009 -0.045849 -0.198600 -0.134805 0.182138 -0.007046 -0.026301 0.337865 -0.020196 -0.075298 -0.233038 0.00000 1.47525378e-01 4.98036744e-01 1.25776962e+00 1.47349172e+02 -1.07983316e+01 1.54650254e+02 3.92245938e+00 1.47098810e+01 1.29720951e+02 -9.9726 -4.1341 -0.0005 0.0006 0.0006 11.0073 23.3396 35.7285 44.6899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1678 35.6242 44.3874 73.4116 89.3869 126.4271 139.7358 156.6326 202.7432 216.4301 244.3298 279.7304 306.7183 334.9380 363.5594 403.4645 430.4461 463.1302 479.5304 516.0948 575.5194 581.2867 600.0869 617.6807 655.9291 704.0309 735.7625 777.2118 795.1207 843.8869 855.4931 858.7310 898.4255 931.1822 939.0627 958.8609 961.0766 977.3266 990.0161 996.5085 1006.9061 1029.8364 1055.3648 1065.3307 1083.8970 1102.8266 1149.5801 1172.2848 1176.6997 1195.5951 1206.8208 1227.9558 1290.1755 1302.1592 1318.9743 1347.3338 1361.8128 1380.9114 1386.4978 1390.8711 1427.9468 1438.7626 1449.1603 1452.7456 1465.4256 1473.7273 1475.4375 1485.1062 1489.0198 1576.3787 1592.4068 1615.7320 1652.9472 2956.2567 2976.2093 2983.1969 3001.9505 3041.0165 3066.6860 3073.2690 3093.3008 3093.6200 3103.2810 3108.8427 3123.5768 3134.7422 3145.2801 3161.6078 3194.8801 3542.2980 4.2228 3.8193 3.8435 4.3827 3.4252 3.3939 2.6948 1.1462 3.7380 1.0714 3.1977 3.1233 2.9233 3.8878 2.6857 2.8234 3.2543 2.9944 2.7608 2.9408 1.9338 2.2414 2.5779 6.3158 1.6600 2.1981 1.4496 2.2791 3.5966 4.4973 1.2622 2.1508 1.5147 1.6895 1.7173 1.3257 1.7096 1.4381 4.0388 1.4208 1.4266 2.1935 1.5093 1.7491 3.2624 1.6875 2.2315 1.0634 1.7330 1.1539 2.2260 1.6386 1.7293 1.8263 1.3668 1.4626 1.3813 3.5769 1.4156 1.2397 1.2153 1.8885 1.0498 1.2017 1.2260 1.0515 1.0691 1.6564 2.0907 6.5835 5.8843 5.9526 4.8807 1.0599 1.0370 1.0372 1.0984 1.0864 1.0952 1.0976 1.0997 1.0625 1.1009 1.0874 1.0859 1.0913 1.0958 1.1015 1.1138 1.0770 0.0013 0.0029 0.0045 0.0139 0.0161 0.0320 0.0310 0.0166 0.0905 0.0296 0.1125 0.1440 0.1620 0.2570 0.2091 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