Gaussian 09 GINC-KIMIK2026 CBGUSER 000295627 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21213.inp" -scrdir="/scratch/" chk=000295627.chk nprocshared=4 mem=7GB #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 000295627 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 13 14 10 16 14 7 13 6 8 9 7 17 14 11 18 12 19 11 12 20 21 15 22 23 24 25 26 27 1.422 1.4394 1.3704 1.4503 1.1943 1.4449 1.3088 1.4543 1.4198 1.4051 1.3486 1.1077 1.4934 1.3834 1.0922 1.3963 1.0955 1.4153 1.4 1.0882 1.0857 1.4677 1.1041 1.1045 1.1044 1.0983 1.0937 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 7 6 6 8 5 5 7 4 4 6 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 1 1 4 1 1 3 13 13 13 22 22 23 2 2 2 25 25 26 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 13 8 9 9 7 17 17 6 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 4 15 15 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 106.5283 118.0643 107.8871 117.4614 123.8156 118.716 129.2754 114.5761 116.1397 120.8927 107.0966 131.9907 121.1714 119.4778 119.3488 121.1902 120.3356 118.4734 112.667 125.8085 121.524 118.6573 121.993 119.3496 118.734 119.5913 121.6735 113.6557 114.5642 131.7801 117.8343 104.8255 137.3388 111.627 111.2539 111.2911 107.8557 107.8926 106.7007 101.6763 110.2751 110.3081 111.049 111.0184 112.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 16 16 10 10 10 13 13 7 7 8 8 9 9 6 6 9 9 6 6 8 8 5 5 17 17 4 4 6 6 5 5 18 18 5 5 19 19 2 2 12 12 2 2 11 11 1 1 1 4 4 4 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 10 10 16 16 16 7 7 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 4 15 3 7 11 12 25 26 27 6 14 1 15 7 17 7 17 11 18 11 18 12 19 12 19 4 14 4 14 1 3 1 3 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 22 23 24 22 23 24 -0.3071 179.6287 -178.9435 0.6915 179.3166 -0.9449 -179.3884 62.7508 -61.5486 -177.8809 0.6788 -0.2444 179.834 -157.6728 21.1859 23.3096 -157.8316 -179.9823 0.5441 -0.913 179.6134 179.4361 -0.2294 0.4301 -179.2354 179.1078 0.9601 0.2639 -177.8838 -0.8389 178.6847 177.498 -2.9783 0.6194 -179.3855 -179.9064 0.0888 0.3208 179.9282 179.9924 -0.4002 179.9128 -0.0824 0.1615 -179.8337 179.6551 0.0562 -0.6279 179.7732 -179.1872 60.2739 -58.5755 0.7339 -119.805 121.3456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6116 LenP2D= 20432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.38D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00741 0.00996 0.01150 0.01380 0.01530 0.01733 0.01754 0.01922 0.01997 0.02029 0.02046 0.02075 0.02082 0.02093 0.02100 0.02164 0.02263 0.03070 0.03194 0.04706 0.07583 0.07652 0.09958 0.10622 0.15340 0.15802 0.15987 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16067 0.16463 0.21963 0.22508 0.22895 0.23863 0.24223 0.24550 0.24994 0.25000 0.25011 0.25983 0.26963 0.29682 0.32880 0.33188 0.33202 0.33224 0.33877 0.34122 0.34231 0.34379 0.34557 0.34979 0.35305 0.35472 0.36531 0.37206 0.38644 0.39331 0.39965 0.40985 0.41086 0.44065 0.44713 0.45307 0.48729 0.50705 0.50924 0.61541 0.67998 0.95706 RFO step: Lambda=-1.45129259D-07. 1 2 0.00059619 0.00000026 0.00000035 0.00000032 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 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 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 2.70494 2.76309 2.63290 2.77710 2.35524 2.71382 2.48616 2.74191 2.71432 2.70382 2.62070 2.07881 2.80938 2.64096 2.07250 2.65549 2.06716 2.68663 2.68543 2.06686 2.06735 2.81170 2.07894 2.08811 2.08796 2.07724 2.09057 2.09051 1.83802 2.06101 1.86271 2.04038 2.18996 2.05284 2.33164 2.00119 1.95036 2.08335 1.90031 2.29952 2.12502 2.07749 2.08067 2.11222 2.08577 2.08519 2.01176 2.17642 2.09500 2.08609 2.12542 2.07167 2.09519 2.07783 2.11017 2.00260 2.03242 2.24816 2.10338 1.82113 2.35867 1.90815 1.93353 1.93349 1.90836 1.90890 1.87092 1.83195 1.93875 1.93877 1.91750 1.91742 1.91782 0.00131 -3.14032 3.14084 -0.00095 3.14068 -0.00119 -3.14013 1.07161 -1.06877 3.14091 0.00036 -0.00105 3.14058 3.13789 -0.00242 -0.00386 3.13902 -3.14153 -0.00016 0.00021 3.14157 -3.14136 0.00082 0.00008 -3.14093 -3.14007 0.00020 0.00026 3.14053 0.00040 -3.14143 -3.13998 0.00137 -0.00040 3.14140 3.14141 0.00003 -0.00015 -3.14146 3.14085 -0.00045 -3.14154 -0.00015 0.00032 -3.14147 -3.14134 -0.00005 -0.00005 3.14125 -3.13571 1.04321 -1.03079 0.00585 -2.09842 2.11076 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00008 0.00008 0.00000 0.00012 -0.00007 -0.00005 -0.00005 -0.00004 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 -0.00008 -0.00002 0.00000 -0.00002 0.00003 -0.00012 -0.00003 -0.00002 -0.00004 0.00000 -0.00004 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00003 -0.00001 0.00011 -0.00004 -0.00007 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00014 0.00004 0.00009 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00006 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00019 -0.00001 -0.00040 -0.00012 -0.00001 -0.00004 0.00027 0.00029 0.00027 0.00000 -0.00048 0.00042 0.00022 0.00058 0.00040 0.00082 0.00063 0.00012 0.00012 -0.00009 -0.00009 -0.00020 -0.00016 0.00003 0.00007 -0.00028 0.00033 -0.00010 0.00051 0.00036 0.00071 -0.00020 0.00015 0.00006 0.00008 0.00006 0.00007 0.00006 0.00017 0.00002 0.00012 0.00000 -0.00002 0.00003 0.00002 -0.00006 -0.00017 -0.00009 -0.00020 0.00009 0.00011 0.00010 0.00030 0.00032 0.00031 -0.00001 0.00003 0.00006 0.00006 0.00004 -0.00002 -0.00003 0.00009 -0.00005 -0.00008 0.00003 -0.00002 0.00023 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00005 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00006 -0.00018 0.00013 0.00004 0.00008 -0.00013 0.00005 -0.00002 -0.00006 0.00009 -0.00002 0.00005 -0.00003 -0.00003 0.00017 -0.00014 0.00006 0.00003 -0.00009 0.00006 -0.00002 -0.00003 0.00005 -0.00008 0.00003 0.00002 -0.00004 0.00002 0.00018 -0.00002 -0.00015 0.00000 -0.00004 -0.00001 0.00007 0.00001 -0.00002 0.00013 0.00005 -0.00007 -0.00004 0.00002 -0.00009 -0.00144 -0.00073 0.00108 0.00104 0.00032 0.00049 -0.00055 -0.00061 -0.00049 -0.00043 -0.00040 0.00116 0.00034 -0.00004 -0.00054 0.00000 -0.00050 0.00003 -0.00003 -0.00001 -0.00006 0.00002 -0.00037 0.00006 -0.00033 -0.00081 -0.00084 -0.00032 -0.00035 -0.00044 -0.00048 -0.00041 -0.00046 0.00002 0.00001 0.00008 0.00007 -0.00013 -0.00040 0.00026 -0.00001 0.00006 0.00007 -0.00009 -0.00008 -0.00002 0.00025 0.00015 0.00042 -0.00134 -0.00140 -0.00134 -0.00050 -0.00056 -0.00050 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00005 -0.00005 0.00001 -0.00006 -0.00008 0.00001 0.00001 0.00011 -0.00004 -0.00002 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00009 -0.00020 0.00017 0.00004 0.00019 -0.00018 -0.00001 -0.00004 -0.00009 0.00014 -0.00003 0.00006 -0.00003 -0.00002 0.00015 -0.00013 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00000 0.00001 -0.00006 0.00004 -0.00002 -0.00004 0.00005 0.00004 0.00002 -0.00006 -0.00002 -0.00006 -0.00001 0.00007 0.00003 -0.00001 0.00008 0.00002 -0.00007 -0.00001 0.00005 -0.00006 -0.00163 -0.00074 0.00068 0.00092 0.00032 0.00044 -0.00028 -0.00032 -0.00021 -0.00043 -0.00088 0.00158 0.00055 0.00054 -0.00014 0.00081 0.00013 0.00015 0.00010 -0.00010 -0.00015 -0.00018 -0.00053 0.00009 -0.00026 -0.00109 -0.00052 -0.00042 0.00016 -0.00007 0.00022 -0.00060 -0.00031 0.00008 0.00009 0.00014 0.00014 -0.00007 -0.00024 0.00028 0.00011 0.00006 0.00005 -0.00006 -0.00007 -0.00008 0.00009 0.00006 0.00022 -0.00125 -0.00129 -0.00123 -0.00021 -0.00025 -0.00019 2.70492 2.76309 2.63295 2.77711 2.35526 2.71378 2.48611 2.74191 2.71426 2.70375 2.62071 2.07882 2.80949 2.64092 2.07248 2.65548 2.06712 2.68658 2.68542 2.06686 2.06733 2.81174 2.07895 2.08809 2.08797 2.07724 2.09054 2.09050 1.83801 2.06100 1.86281 2.04018 2.19012 2.05288 2.33183 2.00101 1.95035 2.08331 1.90022 2.29966 2.12499 2.07755 2.08064 2.11220 2.08592 2.08507 2.01176 2.17646 2.09496 2.08613 2.12538 2.07168 2.09520 2.07777 2.11021 2.00259 2.03239 2.24821 2.10342 1.82116 2.35861 1.90813 1.93347 1.93348 1.90843 1.90893 1.87091 1.83203 1.93878 1.93871 1.91749 1.91747 1.91776 -0.00032 -3.14105 3.14152 -0.00003 3.14100 -0.00075 -3.14042 1.07128 -1.06899 3.14048 -0.00053 0.00053 3.14114 3.13843 -0.00256 -0.00304 3.13915 -3.14138 -0.00006 0.00011 3.14142 -3.14154 0.00029 0.00017 -3.14119 -3.14117 -0.00031 -0.00016 3.14069 0.00033 -3.14121 -3.14058 0.00107 -0.00032 3.14149 3.14155 0.00017 -0.00023 3.14149 3.14113 -0.00034 -3.14148 -0.00010 0.00026 -3.14154 -3.14142 0.00004 0.00001 3.14147 -3.13696 1.04192 -1.03203 0.00564 -2.09867 2.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000024 0.002079 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.542583e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 13 14 10 16 14 7 13 6 8 9 7 17 14 11 18 12 19 11 12 20 21 15 22 23 24 25 26 27 1.4314 1.4622 1.3933 1.4696 1.2463 1.4361 1.3156 1.451 1.4364 1.4308 1.3868 1.1001 1.4867 1.3975 1.0967 1.4052 1.0939 1.4217 1.4211 1.0937 1.094 1.4879 1.1001 1.105 1.1049 1.0992 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 7 6 6 8 5 5 7 4 4 6 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 1 1 4 1 1 3 13 13 13 22 22 23 2 2 2 25 25 26 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 16 13 8 9 9 7 17 17 6 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 4 15 15 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 105.3106 118.0874 106.7256 116.9054 125.4753 117.6193 133.5929 114.6597 111.7474 119.3673 108.8798 131.7529 121.7547 119.0317 119.2136 121.0215 119.5057 119.4728 115.2655 124.6999 120.0346 119.5244 121.7776 118.698 120.0454 119.0508 120.9037 114.7407 116.4493 128.81 120.5151 104.3433 135.1416 109.3288 110.7832 110.7809 109.341 109.3721 107.1956 104.9631 111.0824 111.0835 109.8648 109.8603 109.8831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 16 16 10 10 10 13 13 7 7 8 8 9 9 6 6 9 9 6 6 8 8 5 5 17 17 4 4 6 6 5 5 18 18 5 5 19 19 2 2 12 12 2 2 11 11 1 1 1 4 4 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 14 14 10 10 16 16 16 7 7 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 4 15 3 7 11 12 25 26 27 6 14 1 15 7 17 7 17 11 18 11 18 12 19 12 19 4 14 4 14 1 3 1 3 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 22 23 24 22 23 0.0748 -179.927 179.9571 -0.0542 179.948 -0.0683 -179.9165 61.3986 -61.2363 179.961 0.0205 -0.0599 179.9421 179.7876 -0.1385 -0.2211 179.8528 -179.9962 -0.0091 0.0118 179.9988 -179.9868 0.0467 0.0044 -179.962 -179.913 0.0116 0.0147 179.9393 0.0231 -179.9908 -179.9074 0.0787 -0.0232 179.9889 179.9898 0.0018 -0.0087 180.0078 179.9577 -0.0257 -179.9969 -0.0086 0.0185 -179.9932 -179.9858 -0.0027 -0.0027 179.9804 -179.6629 59.7715 -59.0602 0.335 -120.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.298093 0.000000 2.259081 6.417538 0.000000 2.286614 7.971852 3.552030 0.000000 4.597999 4.161537 3.461763 3.829124 0.000000 3.656095 5.611179 3.279885 2.430447 1.454269 0.000000 2.324281 6.604320 2.505946 1.444856 2.533095 1.348567 0.000000 5.895463 3.597022 4.808127 4.847224 1.419760 2.456604 3.726601 0.000000 4.675613 3.702704 2.957895 4.551075 1.405116 2.522630 3.124420 2.430447 0.000000 6.990455 1.370390 5.214373 6.603514 2.797158 4.249964 5.238415 2.407253 2.406088 0.000000 6.971348 2.318645 5.547830 6.156119 2.441845 3.741247 4.937589 1.383367 2.811391 1.415350 0.000000 5.976474 2.466382 4.043418 5.935025 2.440518 3.795026 4.507142 2.810855 1.396299 1.400017 2.456696 0.000000 1.422017 8.785114 3.408860 1.308799 4.759957 3.495588 2.227598 5.911256 5.209112 7.428081 7.150841 6.588524 0.000000 1.439401 6.860554 1.194270 2.363609 3.268398 2.596865 1.493427 4.612908 3.244319 5.556558 5.602586 4.542266 2.293168 0.000000 2.431374 10.252082 4.663388 2.535127 6.212403 4.903449 3.681561 7.321788 6.669106 8.895096 8.588716 8.046320 1.467710 3.651266 0.000000 8.773368 1.450327 6.698760 8.776066 5.089236 6.530748 7.354134 4.821428 4.269231 2.418990 3.665605 2.875530 9.445686 7.349440 10.902301 0.000000 4.362491 6.093942 4.340952 2.590057 2.163717 1.107650 2.088466 2.615044 3.439324 4.785680 3.987977 4.585236 3.853413 3.530984 5.114634 7.160637 0.000000 6.212452 4.459946 5.475287 4.811779 2.175974 2.649739 3.951863 1.092235 3.419843 3.400077 2.141915 3.903078 5.988350 5.074930 7.312701 5.775474 2.358561 0.000000 3.975959 4.602361 2.116805 4.289580 2.174716 2.780195 2.901510 3.430943 1.095506 3.393426 3.906841 2.146698 4.708967 2.595381 6.122422 4.928088 3.820597 4.335375 0.000000 7.961591 2.496920 6.602989 7.005553 3.439712 4.622303 5.871272 2.166362 3.899222 2.167322 1.088225 3.431368 8.059240 6.621104 9.471261 3.946701 4.685612 2.495428 4.994554 0.000000 6.340770 2.778211 4.229544 6.624490 3.417901 4.670299 5.191299 3.896530 2.150732 2.176025 3.447274 1.085716 7.126508 4.952427 8.551250 2.601895 5.539135 4.988736 2.454801 4.334303 0.000000 3.385396 10.707134 5.531564 2.747155 6.575204 5.171355 4.117078 7.555978 7.212842 9.339722 8.885250 8.604735 2.137232 4.430325 1.104113 11.464301 5.145221 7.395760 6.780345 9.697333 9.201262 0.000000 2.731288 10.677435 4.926276 3.243326 6.738572 5.494273 4.254183 7.822813 7.159486 9.344188 9.056779 8.497935 2.132942 4.030235 1.104516 11.302218 5.763330 7.817394 6.610901 9.926699 8.974935 1.785182 0.000000 2.719348 10.727966 4.905073 3.250859 6.762022 5.515160 4.258533 7.962752 7.059716 9.379636 9.189506 8.422548 2.133329 4.019742 1.104421 11.277997 5.798844 8.041207 6.384690 10.120947 8.826728 1.785524 1.772231 0.000000 9.838180 1.988566 7.773616 9.773369 6.024679 7.477693 8.364034 5.579803 5.311128 3.254252 4.302911 3.929029 10.482594 8.410760 11.943428 1.098276 8.034244 6.444772 6.013527 4.325719 3.699197 12.480430 12.334468 12.344844 0.000000 8.697956 2.097376 6.630441 8.740764 5.158882 6.554295 7.330674 5.062214 4.212741 2.738554 4.038104 2.869607 9.384234 7.292914 10.827497 1.093706 7.203959 6.055091 4.742248 4.442560 2.406190 11.398270 11.303473 11.108986 1.807003 0.000000 8.416342 2.097978 6.261679 8.653969 5.141783 6.537691 7.213905 5.048929 4.200517 2.730755 4.026673 2.865523 9.206607 7.026571 10.640327 1.093959 7.280434 6.041276 4.733069 4.431766 2.411966 11.277637 10.948996 11.016182 1.806879 1.814229 0.000000 1.7774412 0.2180005 0.1961727 -9.99933 -9.97870 -9.95930 -9.95246 -9.93543 -9.92416 -9.91870 -9.91552 -9.91430 -9.91212 -9.91182 -1.04209 -0.99872 -0.98259 -0.85186 -0.80063 -0.74539 -0.71420 -0.69925 -0.68143 -0.64407 -0.60170 -0.57323 -0.55279 -0.53981 -0.51165 -0.49373 -0.45983 -0.44707 -0.43742 -0.43470 -0.41582 -0.40741 -0.40394 -0.39222 -0.38864 -0.38527 -0.37616 -0.36641 -0.35809 -0.34552 -0.34129 -0.32925 -0.32156 -0.31307 -0.29275 -0.28611 -0.25751 -0.24396 -0.23546 -0.21993 -0.19578 -0.11001 -0.04722 -0.02681 -0.02262 0.03918 0.05586 0.07070 0.08276 0.08907 0.09624 0.10553 0.11087 0.13147 0.14165 0.14771 0.15274 0.15608 0.16318 0.16642 0.17169 0.17518 0.18709 0.19648 0.19937 0.21235 0.21591 0.22440 0.23912 0.24527 0.24742 0.25437 0.25923 0.26707 0.27984 0.28441 0.29326 0.30169 0.31566 0.32021 0.32809 0.34200 0.35427 0.35771 0.36563 0.36965 0.37299 0.38274 0.38727 0.39443 0.40458 0.41001 0.41672 0.42646 0.43709 0.44605 0.45111 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81191 -18.80811 -18.77203 -14.00460 -10.03265 -9.99933 -9.97870 -9.95930 -9.95246 -9.93543 -9.92416 -9.91870 -9.91552 -9.91430 -9.91212 -9.91182 -1.04209 -0.99872 -0.98259 -0.85186 -0.80063 -0.74539 -0.71420 -0.69925 -0.68143 -0.64407 -0.60170 -0.57323 -0.55279 -0.53981 -0.51165 -0.49373 -0.45983 -0.44707 -0.43742 -0.43470 -0.41582 -0.40741 -0.40394 -0.39222 -0.38864 -0.38527 -0.37616 -0.36641 -0.35809 -0.34552 -0.34129 -0.32925 -0.32156 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7.227907 0.000000 6.345398 4.533746 5.654387 4.772606 2.189718 2.646458 4.020989 1.096721 3.447461 3.427812 2.156856 3.918436 6.009080 5.220545 7.296387 5.850845 2.280540 0.000000 4.116467 4.649756 2.051610 4.430437 2.187579 2.820978 3.004585 3.448894 1.093896 3.436835 3.930166 2.164227 4.858262 2.674726 6.319926 4.953077 3.892207 4.358540 0.000000 8.185479 2.559289 6.868127 7.022351 3.475239 4.641888 5.989005 2.181580 3.929699 2.170455 1.093737 3.443904 8.151540 6.848191 9.540800 4.026678 4.655288 2.508946 5.023524 0.000000 6.579838 2.783789 4.379822 6.763916 3.451486 4.716528 5.330322 3.915669 2.159740 2.193896 3.459362 1.093993 7.313568 5.147938 8.785064 2.591990 5.596948 5.012387 2.474666 4.352628 0.000000 3.402770 10.771500 5.603420 2.676608 6.530208 5.101417 4.045261 7.461117 7.284605 9.378688 8.828485 8.683970 2.123126 4.421481 1.100128 11.565165 4.965102 7.231759 6.916784 9.604258 9.337565 0.000000 2.777496 10.944805 5.062926 3.240234 6.825375 5.522994 4.253028 7.958820 7.286007 9.568083 9.244890 8.674755 2.145122 4.079509 1.104981 11.556559 5.691894 7.938420 6.705225 10.129625 9.163911 1.799019 0.000000 2.772324 10.945286 5.059708 3.243617 6.827218 5.525871 4.254775 7.960859 7.286877 9.568878 9.246339 8.675221 2.145030 4.077511 1.104899 11.556679 5.696328 7.941066 6.705569 10.131189 9.163803 1.799298 1.778669 0.000000 10.148955 2.049911 8.040807 9.931993 6.134577 7.584046 8.562338 5.702812 5.365268 3.324812 4.426895 3.966528 10.704289 8.690627 12.192177 1.099225 8.142536 6.583437 6.048266 4.480833 3.686336 12.598518 12.626760 12.626987 0.000000 8.821514 2.133804 6.651611 8.828720 5.213605 6.608327 7.426042 5.122290 4.227538 2.780222 4.100819 2.885245 9.484774 7.387269 10.961544 1.106280 7.310819 6.123386 4.747211 4.524433 2.389511 11.448538 11.429358 11.287493 1.805155 0.000000 8.822471 2.133796 6.653007 8.827641 5.211883 6.606458 7.425083 5.120657 4.225987 2.779090 4.099583 2.883909 9.484566 7.387774 10.961292 1.106250 7.308291 6.121729 4.745988 4.523488 2.388752 11.448533 11.287129 11.428878 1.805081 1.811103 0.000000 1.7547175 0.2087972 0.1870426 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6069 LenP2D= 20249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.034106273867 -743.124181743834 -0.090075469967 -743.198808907452 -0.074627163618 -742.725744402034 0.473064505418 -743.284033629023 -0.558289226989 -743.312042246012 -0.028008616989 -743.324757122893 -0.012714876881 -743.325863954522 -0.001106831629 -743.325896933208 -0.000032978686 -743.325903840971 -0.000006907763 -743.326022007987 -0.000118167015 -743.326021948627 0.000000059359 -743.326022168936 -0.000000220308 -743.326022242179 -0.000000073243 -743.326022259797 -0.000000017618 -743.326022261309 -0.000000001512 -743.326022261374 -0.000000000064 -743.326022261370 0.000000000004 -743.326022261381 -0.000000000011 -743.326022261 19 7.405933068289e+02 -3.730255132280e+03 1.248916781280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50203498e-01 3.05728026e-01 -8.60532296e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014113615 -0.004455523 -0.000710995 0.009497338 0.001732977 0.003370923 0.056570035 -0.055001331 -0.024212415 0.002243382 0.011714933 0.005185287 -0.011724396 0.006640025 0.003578015 0.025169734 0.017695827 0.008906421 -0.038576187 -0.011068410 -0.008883493 -0.002939964 0.008135653 0.004274052 -0.003612853 -0.011008164 -0.012336279 0.003697881 0.009466768 0.010873199 -0.000779153 -0.000068290 0.000403158 -0.001250690 -0.003501875 -0.003966500 0.011326031 -0.003192237 -0.001546198 -0.039470821 0.045139368 0.019902818 -0.017172103 0.006793039 0.002738861 0.010187857 0.005099288 0.007004151 -0.002715419 -0.006891900 -0.000074674 -0.001773729 0.002015051 0.001477632 0.002301316 0.001414452 0.002920242 0.003073454 0.000786399 0.001287833 0.002003132 -0.003218025 -0.003529552 0.003468241 -0.000671186 -0.000251016 0.001214886 -0.001345176 0.000007865 0.001271927 -0.000971053 -0.000951632 0.002916098 -0.005595130 -0.005247325 0.000224420 -0.001476595 -0.008560699 -0.001036805 -0.008168882 -0.001659681 0.056570035 0.013991759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.340207602892 -743.340242491969 -0.000034889078 -743.340241948683 0.000000543286 -743.340242790987 -0.000000842304 -743.340242946912 -0.000000155925 -743.340242981734 -0.000000034822 -743.340242983415 -0.000000001681 -743.340242983572 -0.000000000157 -743.340242983605 -0.000000000033 -743.340242983610 -0.000000000005 -743.340242984 10 7.398781672510e+02 -3.700127966275e+03 1.234264431726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818895 -18.814666 -18.772822 -14.008134 -10.034058 -10.000956 -9.987152 -9.965562 -9.955715 -9.939807 -9.932633 -9.926672 -9.922221 -9.920002 -9.918383 -9.912830 -1.026693 -0.990372 -0.960539 -0.854603 -0.796536 -0.740719 -0.711648 -0.697355 -0.676820 -0.644603 -0.603265 -0.572023 -0.555194 -0.536306 -0.511283 -0.493628 -0.457910 -0.448092 -0.430318 -0.429382 -0.416894 -0.405464 -0.401460 -0.389395 -0.384362 -0.381294 -0.376250 -0.366248 -0.358222 -0.347546 -0.344919 -0.322494 -0.322373 -0.314046 -0.294798 -0.286705 -0.256996 -0.245915 -0.238607 -0.223824 -0.197213 -0.117601 -0.052594 -0.034484 -0.026026 0.027982 0.048801 0.066677 0.077776 0.081815 0.092783 0.100276 0.107147 0.127272 0.135983 0.144174 0.149165 0.150194 0.155967 0.161715 0.162777 0.172565 0.177910 0.190265 0.194042 0.217426 0.219132 0.227829 0.238445 0.240470 0.246590 0.251658 0.254487 0.258866 0.277928 0.280159 0.282688 0.300994 0.314748 0.316244 0.326436 0.334698 0.347168 0.358555 0.360910 0.362332 0.365474 0.377379 0.377731 0.386558 0.397395 0.405086 0.407709 0.418778 0.424741 0.430856 0.437123 0.463735 0.472613 0.493352 0.499354 0.502298 0.530370 0.563509 0.573616 0.581128 0.587627 0.612758 0.620061 0.638235 0.647734 0.696776 0.700644 0.724839 0.727565 0.764064 0.764191 0.772555 0.803728 0.808883 0.841875 0.868227 0.876198 0.888480 0.901662 0.930406 0.959772 0.969244 0.989957 1.022983 1.030374 1.033569 1.045361 1.051151 1.072604 1.082827 1.104435 1.124510 1.151124 1.183604 1.219677 1.265689 1.306720 1.345948 1.416265 1.421046 1.457880 1.663837 1.743654 1.797850 22.282381 22.409692 22.442952 22.497144 22.524550 22.554744 22.559131 22.615215 22.627290 22.712676 22.743663 22.772964 31.530216 41.497427 41.533623 41.550861 29.115207 29.116270 29.116649 22.045846 15.955697 15.955905 15.956849 15.958200 15.953938 15.953680 15.954547 15.954519 15.954013 15.954002 15.953467 15.955172 2.358284 2.549696 2.691357 2.245805 1.541245 1.684403 1.622661 1.602193 1.617470 1.705706 1.792810 1.512851 1.695949 1.735604 1.484644 1.602315 1.459114 1.505364 1.275376 1.193067 1.409396 1.357941 1.649916 1.511891 1.890632 1.163587 1.549418 1.300261 1.052388 1.782495 1.775401 1.679061 1.527057 1.643713 1.962038 1.816287 2.224467 1.204903 1.719919 2.279678 1.708756 1.729497 1.384364 2.101696 1.840901 1.941505 2.031631 1.974662 1.414101 1.718632 1.424495 1.768316 1.455836 1.402975 1.233433 1.400715 1.583840 1.565964 1.179492 1.600298 1.679171 1.064070 1.712414 1.774121 1.738987 1.111302 1.630332 1.706920 1.214655 1.685855 1.566407 1.262787 1.269615 1.660297 1.686928 1.303056 1.671821 1.294230 1.427427 1.880871 1.366582 2.153798 1.550366 1.858001 1.378057 1.669270 2.027442 2.185231 1.445237 2.297040 2.354740 1.443316 1.596606 2.203301 1.475428 2.897159 1.993551 2.574288 1.505688 2.812293 2.271482 1.564558 2.193985 2.536770 2.082191 2.604336 3.031520 2.066506 2.138826 2.492744 2.200079 2.360001 2.271770 2.629600 2.690702 2.760766 2.557982 2.373387 2.664989 2.626620 2.789913 2.789451 2.783613 2.825875 2.722490 2.552605 2.902249 2.747233 2.864326 2.915229 2.855999 2.499281 2.892382 2.528282 2.701695 2.977603 2.787755 2.913405 3.053203 2.826114 2.785432 2.606621 2.784822 2.915813 3.051387 3.817883 3.140001 5.267645 5.285062 5.210663 57.410331 57.410173 57.408196 57.391139 57.396849 57.401004 57.404991 57.387598 57.397330 57.399790 57.396674 57.382133 80.069684 105.847785 105.841998 105.840102 7.398781672510D+02 PT1458.800S 2018-04-18T07:44:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.255896 -0.246147 -0.168386 -0.106671 0.439519 -0.342355 0.028241 -0.370999 -0.337617 0.329638 -0.381844 -0.402031 0.237034 0.138948 -0.766210 -0.540032 0.248603 0.240789 0.274061 0.261848 0.254330 0.254364 0.251796 0.251534 0.248046 0.228407 0.231028 0.00000 -10.00096 -9.98715 -9.96556 -9.95571 -9.93981 -9.93263 -9.92667 -9.92222 -9.92000 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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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 1.13250 0.85913 0.96353 0.90508 1.03777 1.16218 1.19048 0.22185 0.36839 0.41452 1.13234 0.85935 0.94705 0.89975 1.02695 1.17283 1.22794 0.22850 0.35073 0.40608 1.13253 0.85913 0.97712 0.86416 1.19785 1.10482 1.07182 0.34807 0.32046 0.34416 1.15984 0.83020 0.89241 0.77156 0.90289 1.03529 0.96850 -0.02921 0.28688 0.29273 1.17433 0.81394 0.75270 0.42882 0.90145 0.87429 0.84010 -0.11693 -0.16010 0.00804 1.17444 0.81382 0.75889 0.60855 0.92792 0.86427 0.79335 -0.00647 0.20192 0.20621 1.17432 0.81400 0.75415 0.41945 0.88440 0.85710 0.85579 -0.08624 0.11785 0.17779 1.17442 0.81398 0.75515 0.56003 0.92704 0.86390 0.80806 0.08555 0.18413 0.21155 1.17441 0.81386 0.75476 0.60928 0.93637 0.86569 0.79823 0.09654 0.15155 0.18106 1.17450 0.81398 0.78032 0.32914 0.76469 0.90178 0.85027 -0.02585 0.00053 0.08768 1.17433 0.81408 0.74732 0.56791 0.93441 0.86763 0.83073 0.09118 0.15061 0.19214 1.17431 0.81407 0.74575 0.54395 0.92036 0.87791 0.84101 0.04367 0.18418 0.22732 1.17458 0.81402 0.79901 0.29977 0.93615 0.76516 0.77663 -0.08871 0.12886 0.16018 1.17461 0.81381 0.79707 0.26756 0.77440 0.86002 0.81464 0.06100 0.13642 0.15083 1.17415 0.81435 0.72605 0.71154 0.85653 0.95148 0.94640 0.14298 0.21594 0.21213 1.17435 0.81431 0.74928 0.69145 0.91891 0.82531 0.89078 0.20006 0.12150 0.15114 0.51075 0.24334 0.51517 0.24944 0.50392 0.18867 0.51083 0.23181 0.51457 0.23738 0.50455 0.24037 0.50310 0.24813 0.50313 0.24812 0.51238 0.23706 0.51110 0.25931 0.51112 0.25931 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.255424 -0.251511 -0.220129 -0.111112 0.483360 -0.342899 0.031390 -0.383812 -0.381734 0.322961 -0.370334 -0.372543 0.234351 0.149652 -0.751557 -0.537097 0.245905 0.235394 0.307414 0.257361 0.248049 0.255077 0.248766 0.248754 0.250565 0.229585 0.229571 0.00000 1.00693136e+00 2.88376480e-01 2.27715367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5594 0.7330 0.5788 2.7244 -65.2718 -95.2786 -95.4249 -9.3289 -7.0759 -0.4953 20.0533 -9.9535 -10.0998 -9.3289 -7.0759 -0.4953 -6.5700 18.8526 44.4820 27.6514 -39.4465 -20.4141 13.5559 12.8552 31.1385 27.4264 -4975.8282 -583.0055 -394.6695 -320.5588 -253.0049 -101.5158 -175.0787 -101.5363 -182.7821 -1138.7629 -1100.3216 -162.6080 -56.8948 -44.3189 -44.3535 0 -743.340243 5.303E-9 2.577E-5 14.9091374,-7.4001757,-7.5089617,-6.9357852,-5.2607773,-0.3682488 C01 [X(C12H11N1O3)] 1.0069314 0.2883765 0.2277154 @ 0.000017182 -0.000049429 0.000068505 0.000010687 -0.000009340 0.000021769 -0.000021752 -0.000013024 0.000003433 0.000004764 -0.000109525 0.000049893 0.000028225 -0.000044667 0.000031133 0.000011374 0.000024557 -0.000042760 0.000007934 0.000059049 -0.000023921 -0.000022556 -0.000000612 0.000006845 -0.000002483 0.000027778 -0.000003921 -0.000021664 0.000005253 -0.000013464 -0.000009352 -0.000015797 -0.000017244 0.000004832 0.000014409 0.000006262 0.000033019 0.000074807 -0.000049178 -0.000057993 0.000023687 -0.000031026 -0.000023500 -0.000003671 -0.000002119 -0.000005755 0.000002002 -0.000013531 0.000010664 0.000005735 0.000003002 0.000011145 -0.000002518 -0.000005939 0.000028445 -0.000005209 0.000010732 -0.000005112 -0.000001427 0.000001438 -0.000006223 -0.000000069 0.000005868 0.000005686 -0.000000706 0.000007625 0.000011803 0.000000522 -0.000016622 -0.000002185 0.000009047 -0.000003263 -0.000000858 0.000004829 -0.000003043 -0.000000537 -0.000005669 0.000012889 -0.000005791 0.000009986 -0.000003364 206.1332999999999 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000295627 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21776.inp" -scrdir="/scratch/" chk=000295627-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 000295627 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000108 0.000034 0.007654 0.002830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.350933e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.6451076932 182 428 182 57 57 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 27 27 27 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594664 0.000000 2.354134 6.701328 0.000000 2.314301 8.094913 3.611738 0.000000 4.715565 4.244404 3.556919 3.854715 0.000000 3.700600 5.689365 3.297307 2.437005 1.450954 0.000000 2.329183 6.784963 2.527919 1.436092 2.608346 1.386814 0.000000 6.054549 3.667180 4.989686 4.850752 1.436357 2.460604 3.816921 0.000000 4.845025 3.753937 3.040153 4.658042 1.430801 2.561662 3.241565 2.452716 0.000000 7.252414 1.393269 5.468271 6.702087 2.854118 4.302062 5.394490 2.435692 2.448218 0.000000 7.186245 2.377671 5.785316 6.191196 2.475704 3.763185 5.057314 1.397536 2.836281 1.421704 0.000000 6.200682 2.492970 4.214224 6.044168 2.468648 3.830754 4.638846 2.821716 1.405228 1.421070 2.462344 0.000000 1.431391 8.977123 3.484138 1.315618 4.816766 3.509684 2.209225 5.970105 5.341737 7.590765 7.252194 6.746178 0.000000 1.462164 7.137613 1.246342 2.377858 3.377789 2.622841 1.486661 4.776394 3.385312 5.804188 5.816840 4.738869 2.300453 0.000000 2.481914 10.456809 4.794197 2.529494 6.271633 4.916590 3.675338 7.362845 6.829347 9.068118 8.678518 8.233529 1.487888 3.697594 0.000000 9.059114 1.469578 6.941617 8.908867 5.160418 6.600146 7.521723 4.889491 4.301575 2.455377 3.730219 2.896994 9.643118 7.602804 11.130519 0.000000 4.334876 6.155765 4.332955 2.509216 2.155761 1.100061 2.064918 2.575302 3.492300 4.817725 3.972560 4.623480 3.782843 3.506194 5.021821 7.227907 0.000000 6.345398 4.533747 5.654388 4.772606 2.189718 2.646458 4.020989 1.096721 3.447461 3.427812 2.156857 3.918437 6.009079 5.220545 7.296387 5.850846 2.280539 0.000000 4.116467 4.649755 2.051611 4.430437 2.187578 2.820978 3.004585 3.448893 1.093895 3.436834 3.930166 2.164227 4.858262 2.674726 6.319926 4.953076 3.892207 4.358540 0.000000 8.185479 2.559289 6.868127 7.022352 3.475239 4.641889 5.989005 2.181580 3.929699 2.170454 1.093736 3.443903 8.151540 6.848191 9.540800 4.026678 4.655288 2.508946 5.023523 0.000000 6.579838 2.783789 4.379821 6.763916 3.451486 4.716528 5.330321 3.915668 2.159740 2.193896 3.459362 1.093993 7.313567 5.147937 8.785064 2.591990 5.596947 5.012387 2.474665 4.352628 0.000000 3.402770 10.771500 5.603421 2.676608 6.530208 5.101417 4.045262 7.461118 7.284605 9.378688 8.828486 8.683970 2.123127 4.421481 1.100129 11.565165 4.965102 7.231759 6.916784 9.604259 9.337565 0.000000 2.777496 10.944805 5.062926 3.240234 6.825374 5.522993 4.253028 7.958819 7.286006 9.568082 9.244890 8.674754 2.145122 4.079509 1.104981 11.556558 5.691894 7.938420 6.705225 10.129625 9.163910 1.799018 0.000000 2.772323 10.945286 5.059708 3.243616 6.827218 5.525870 4.254774 7.960859 7.286876 9.568877 9.246339 8.675220 2.145030 4.077510 1.104898 11.556678 5.696328 7.941065 6.705569 10.131189 9.163802 1.799298 1.778668 0.000000 10.148955 2.049911 8.040807 9.931993 6.134577 7.584046 8.562337 5.702813 5.365268 3.324812 4.426895 3.966528 10.704288 8.690628 12.192176 1.099225 8.142535 6.583438 6.048266 4.480833 3.686336 12.598519 12.626759 12.626987 0.000000 8.821514 2.133804 6.651611 8.828720 5.213606 6.608327 7.426042 5.122290 4.227539 2.780223 4.100819 2.885245 9.484774 7.387270 10.961544 1.106279 7.310819 6.123386 4.747211 4.524432 2.389511 11.448539 11.429358 11.287493 1.805154 0.000000 8.822470 2.133795 6.653006 8.827641 5.211883 6.606459 7.425083 5.120657 4.225988 2.779090 4.099583 2.883909 9.484565 7.387774 10.961291 1.106250 7.308291 6.121730 4.745987 4.523488 2.388752 11.448533 11.287128 11.428877 1.805082 1.811103 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,8,9,11,12,6,13,5,10,7,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s2;s8s10;s9s10;s1s4;s1s3s7;s13;s2;s6;s8;s9;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7547171 0.2087972 0.1870426 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= 7021 NPrTT= 36415 LenC2= 6069 LenP2D= 20249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.056065973897 -743.133869486348 -0.077803512451 -743.180080715789 -0.046211229441 -742.747883735430 0.432196980359 -743.308687444461 -0.560803709031 -743.331349723616 -0.022662279156 -743.339312935672 -0.007963212055 -743.340190081044 -0.000877145372 -743.340219705729 -0.000029624685 -743.340227808850 -0.000008103121 -743.340277421782 -0.000049612933 -743.340277358868 0.000000062915 -743.340277508356 -0.000000149488 -743.340277535831 -0.000000027476 -743.340277546536 -0.000000010704 -743.340277547174 -0.000000000638 -743.340277547211 -0.000000000037 -743.340277547203 0.000000000008 -743.340277547211 -0.000000000008 -743.340277547 19 7.398779773461e+02 -3.700127480999e+03 1.234264118413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741836. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 1.63D+03 3.65D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 3.90D+02 2.97D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.70D+00 2.15D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 7.45D-04 3.15D-03. 61 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.40D-07 5.47D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.65D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.72D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.510 6.539 141.913 -0.034 -0.016 67.703 727.276 74.500 332.427 -0.086 -0.009 102.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.700S 2018-04-18T07:50:03.000+02:00 -18.81890 -18.81467 -18.77283 -14.00814 -10.03407 -10.00096 -9.98715 -9.96556 -9.95573 -9.93982 -9.93263 -9.92667 -9.92222 -9.92000 -9.91838 -9.91283 -1.02670 -0.99037 -0.96054 -0.85461 -0.79653 -0.74072 -0.71165 -0.69736 -0.67682 -0.64460 -0.60327 -0.57203 -0.55520 -0.53631 -0.51128 -0.49363 -0.45791 -0.44809 -0.43032 -0.42938 -0.41689 -0.40547 -0.40146 -0.38940 -0.38437 -0.38130 -0.37625 -0.36625 -0.35822 -0.34755 -0.34492 -0.32250 -0.32237 -0.31405 -0.29480 -0.28671 -0.25700 -0.24592 -0.23861 -0.22383 -0.19721 -0.11760 -0.05260 -0.03449 -0.02603 0.02798 0.04880 0.06666 0.07776 0.08181 0.09277 0.10028 0.10715 0.12726 0.13599 0.14417 0.14916 0.15019 0.15597 0.16170 0.16276 0.17256 0.17790 0.19026 0.19402 0.21744 0.21912 0.22782 0.23839 0.24047 0.24658 0.25166 0.25445 0.25881 0.27793 0.28014 0.28268 0.30097 0.31473 0.31623 0.32643 0.33467 0.34717 0.35857 0.36089 0.36238 0.36549 0.37739 0.37771 0.38657 0.39738 0.40513 0.40774 0.41880 0.42474 0.43086 0.43711 0.46371 0.47264 0.49336 0.49931 0.50231 0.53039 0.56349 0.57364 0.58113 0.58762 0.61276 0.62009 0.63824 0.64768 0.69678 0.70064 0.72485 0.72756 0.76406 0.76419 0.77257 0.80372 0.80886 0.84186 0.86821 0.87616 0.88846 0.90163 0.93041 0.95976 0.96923 0.98992 1.02295 1.03035 1.03357 1.04535 1.05115 1.07260 1.08281 1.10442 1.12450 1.15113 1.18360 1.21967 1.26569 1.30670 1.34592 1.41626 1.42105 1.45789 1.66382 1.74369 1.79789 22.28238 22.40969 22.44295 22.49714 22.52454 22.55474 22.55913 22.61522 22.62729 22.71267 22.74366 22.77296 31.53021 41.49742 41.53362 41.55086 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.255425 -0.251498 -0.220063 -0.111130 0.483285 -0.342897 0.031445 -0.383898 -0.381594 0.322886 -0.370257 -0.372628 0.234356 0.149545 -0.751565 -0.537161 0.245911 0.235413 0.307421 0.257345 0.248130 0.255080 0.248766 0.248753 0.250568 0.229615 0.229598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.255425 -0.251498 -0.220063 -0.111130 0.483285 -0.096986 0.031445 -0.148485 -0.074173 0.322886 -0.112912 -0.124498 0.234356 0.149545 0.001034 0.172620 0.00000 1.02349468e+00 3.18014644e-01 2.98080572e-03 3.42509548e+02 6.53930019e+00 1.41912569e+02 -3.39687695e-02 -1.58413391e-02 6.77032882e+01 -4.3871 -0.0005 0.0001 0.0005 2.9259 8.3981 39.0943 62.8746 94.5080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9927 62.8332 94.5063 95.1305 119.4434 148.2762 173.7928 185.4302 220.4948 247.1180 266.2932 271.1423 308.5096 390.6250 399.2995 435.0476 460.5206 495.1691 534.4920 548.5715 600.4242 614.7990 626.3779 711.5479 724.3251 742.1989 750.1872 772.6526 806.6058 826.1236 846.8187 849.1445 949.1923 952.9454 979.5869 979.7420 1000.1482 1005.8934 1021.8386 1046.3300 1105.9398 1111.0094 1136.8866 1158.4171 1194.5478 1221.4577 1247.3545 1260.8119 1326.1232 1351.2669 1393.7840 1398.4937 1436.1367 1443.2010 1451.0898 1454.8547 1468.7554 1471.7478 1501.9356 1553.9391 1566.8415 1614.4881 1646.0389 1679.4949 2972.5738 2996.4519 3066.0390 3075.6132 3103.6276 3131.0810 3131.4810 3134.7150 3147.1790 3165.8437 3172.2746 4.6091 4.3706 4.8649 3.2110 1.2153 3.4133 6.0488 4.6542 1.3006 5.9323 3.0573 3.9608 4.1813 5.5473 3.4173 3.2876 4.3223 6.6533 2.4353 5.4354 6.3980 5.4982 7.1682 7.4680 6.4317 5.6082 5.1774 7.2964 10.2922 1.2798 1.5288 5.8574 1.3655 3.0716 1.4571 8.4325 2.7434 1.3311 2.8360 1.5066 2.5011 1.2593 1.8385 1.3289 1.4416 3.8997 2.0938 2.8000 1.4512 2.4866 2.3607 1.2744 1.1817 3.5018 1.0442 1.0912 1.0497 1.0909 2.4041 6.8483 6.5453 6.3703 8.6350 10.7369 1.0322 1.0378 1.1044 1.0971 1.0871 1.0989 1.0895 1.1005 1.0911 1.0950 1.0958 0.0041 0.0102 0.0256 0.0171 0.0102 0.0442 0.1076 0.0943 0.0373 0.2134 0.1277 0.1716 0.2345 0.4987 0.3210 0.3666 0.5401 0.9612 0.4099 0.9637 1.3590 1.2244 1.6570 2.2277 1.9881 1.8202 1.7167 2.5664 3.9453 0.5146 0.6459 2.4884 0.7249 1.6434 0.8238 4.7690 1.6169 0.7935 1.7447 0.9718 1.8024 0.9158 1.4000 1.0507 1.2120 3.4279 1.9194 2.6224 1.5036 2.6751 2.7020 1.4685 1.4360 4.2973 1.2955 1.3607 1.3342 1.3922 3.1952 9.7432 9.4674 9.7832 13.7846 17.8437 5.3740 5.4900 6.1172 6.1148 6.1694 6.3473 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