Gaussian 09 GINC-KIMIK2072 CBGUSER 000189900 EM64L-G09RevD.01 24-Oct-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 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20426.inp" -scrdir="/scratch/" chk=000189900.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 000189900 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 8 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 7 9 5 7 9 8 19 11 12 7 8 16 9 13 14 15 14 20 15 21 17 22 23 24 25 18 26 27 28 29 19 30 31 1.2007 1.1956 1.4462 1.451 1.4528 1.334 1.3759 1.4056 1.4056 1.4948 1.4247 1.382 1.5205 1.5049 1.4033 1.4033 1.3947 1.0919 1.3947 1.0919 1.5285 1.1096 1.1096 1.0898 1.0897 1.4113 1.092 1.0967 1.0953 1.0969 1.3984 1.0904 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 7 8 3 3 11 7 7 8 1 1 3 4 4 6 2 2 3 13 13 14 5 5 14 5 5 15 10 10 10 17 17 22 10 10 11 10 10 12 6 6 18 13 13 13 27 27 28 16 16 19 4 4 18 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 9 9 19 11 12 12 8 16 16 3 6 6 6 9 9 3 8 8 14 15 15 14 20 20 15 21 21 17 22 23 22 23 23 11 24 24 12 25 25 18 26 26 27 28 29 28 29 29 19 30 30 18 31 31 123.8139 123.6647 112.5214 115.7516 119.8396 119.7678 120.3926 109.4048 130.9927 119.6024 125.472 129.496 105.0308 124.3306 126.7424 108.9268 125.3751 130.509 104.1147 120.3927 120.4094 119.1958 119.4156 120.8532 119.7249 119.4184 120.8079 119.7676 111.0384 110.3827 110.3987 109.836 109.8533 105.1731 120.7894 119.9229 119.2875 120.7868 119.9195 119.2935 116.9605 121.645 121.3945 111.4211 111.2782 111.4042 107.7187 107.1078 107.7028 119.9469 119.8311 120.2219 123.408 114.9393 121.6527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 9 9 5 5 9 9 5 5 7 7 19 19 8 8 3 3 12 12 3 3 11 11 8 8 16 16 7 7 16 16 7 7 8 8 4 4 6 6 14 14 14 15 15 15 13 13 15 15 13 13 14 14 5 5 20 20 5 5 21 21 10 10 10 22 22 22 23 23 23 6 6 26 26 16 16 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 5 5 5 5 7 7 7 7 9 9 9 9 8 8 19 19 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 12 11 12 1 6 1 6 2 8 2 8 6 9 18 31 14 20 14 20 15 21 15 21 1 3 1 3 4 9 4 9 18 26 18 26 2 3 2 3 17 22 23 17 22 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 27 28 29 27 28 29 27 28 29 19 30 19 30 4 31 4 31 -152.314 27.6597 27.7262 -152.3001 -0.6069 179.7667 179.3568 -0.2695 -0.3428 -179.9883 179.6934 0.0479 0.0189 -179.7796 0.0566 -179.9792 -179.9319 -0.8436 0.0945 179.1829 -179.7803 -0.6844 0.1933 179.2892 -179.207 0.3986 0.6406 -179.7537 179.7884 -0.3823 -0.0793 179.75 -179.7739 0.2277 0.0608 -179.9376 0.413 -179.9672 -179.4111 0.2088 -89.57 32.4869 148.3403 89.8972 -148.046 -32.1926 179.8498 -0.0193 0.3762 -179.4928 -179.5556 0.3027 -0.0821 179.7761 -0.3818 179.488 -179.4806 0.3892 -0.199 179.9419 -179.3044 0.8365 -59.878 179.8814 59.6725 177.7475 57.5069 -62.7021 62.5285 -57.712 -177.921 0.009 -179.9886 -179.9926 0.0099 -0.0719 179.9662 179.9256 -0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8265 LenP2D= 27136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00586 0.00704 0.00853 0.01028 0.01104 0.01500 0.01511 0.01680 0.01746 0.02008 0.02026 0.02052 0.02066 0.02073 0.02081 0.02094 0.02104 0.02115 0.02125 0.02155 0.02252 0.03968 0.04174 0.04289 0.05511 0.05549 0.05577 0.09220 0.12807 0.14996 0.15707 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16049 0.16087 0.21575 0.21930 0.22007 0.22147 0.22954 0.24187 0.24396 0.24905 0.24982 0.24994 0.25017 0.25299 0.25517 0.25686 0.29101 0.29763 0.31680 0.32082 0.32517 0.32642 0.32946 0.33851 0.34035 0.34142 0.34236 0.34589 0.34605 0.34761 0.34792 0.34847 0.34884 0.37042 0.38789 0.40004 0.41616 0.42171 0.42497 0.44618 0.44891 0.45312 0.45595 0.46239 0.48035 0.49589 0.55613 0.83559 1.05757 RFO step: Lambda=-6.19549877D-08. 1 2 0.00126172 0.00000071 0.00000048 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.37011 2.35749 2.72352 2.71635 2.73710 2.55811 2.59466 2.67711 2.67700 2.82123 2.66959 2.65263 2.85099 2.87483 2.68013 2.68004 2.66291 2.06422 2.66316 2.06422 2.93520 2.09152 2.09133 2.07229 2.07233 2.67949 2.06758 2.08809 2.08887 2.08806 2.68189 2.06744 2.06965 2.17320 2.16808 1.94190 2.00063 2.09445 2.09636 2.09237 1.90383 2.28704 2.09230 2.20548 2.22952 1.84817 2.18711 2.20064 1.89544 2.19522 2.25252 1.83543 2.11197 2.11289 2.05778 2.08743 2.09834 2.09737 2.08763 2.09764 2.09777 1.95842 1.91727 1.91771 1.90128 1.90215 1.86453 2.12068 2.08430 2.07818 2.12041 2.08464 2.07813 2.02819 2.11879 2.13620 1.93561 1.93452 1.93549 1.88876 1.87878 1.88875 2.09157 2.10909 2.08253 2.16656 2.01538 2.10125 -2.49241 0.64598 0.64994 -2.49485 0.00421 3.13996 -3.13805 -0.00231 0.00898 -3.13867 -3.13194 0.00359 -0.00029 -3.14146 0.00131 -3.14106 -3.13786 -0.00617 0.00692 3.13861 -3.13539 -0.01257 0.00301 3.12583 3.13561 -0.00003 -0.00233 -3.13796 -3.13901 0.00223 -0.00060 3.14064 3.13808 -0.00368 0.00047 -3.14129 -0.01023 3.13770 3.13173 -0.00353 -1.54738 0.57032 2.61668 1.55798 -2.60750 -0.56114 3.10845 -0.04159 0.00197 3.13512 -3.09821 0.04304 0.00825 -3.13368 -0.00949 3.14052 -3.14119 0.00882 -0.01077 3.13116 -3.13359 0.00834 -1.04783 3.13696 1.03865 3.10850 1.01011 -1.08820 1.08018 -1.01821 -3.11652 0.00047 -3.14141 -3.14096 0.00035 -0.00145 3.14096 3.14042 -0.00036 0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00004 0.00004 0.00002 0.00003 0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -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 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00013 0.00007 -0.00008 0.00001 -0.00002 -0.00005 -0.00004 -0.00002 0.00013 -0.00002 0.00002 0.00006 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00011 0.00013 0.00007 -0.00008 -0.00003 0.00011 0.00002 0.00000 -0.00001 -0.00001 0.00010 -0.00009 -0.00004 0.00002 0.00002 -0.00007 0.00015 -0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00003 0.00008 -0.00006 -0.00002 0.00008 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00140 0.00145 0.00128 0.00132 -0.00003 0.00002 0.00009 0.00014 0.00003 -0.00003 -0.00008 -0.00014 -0.00002 -0.00001 0.00001 0.00005 0.00002 0.00007 -0.00002 0.00003 -0.00002 0.00006 0.00003 0.00011 -0.00002 -0.00007 -0.00003 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00008 0.00003 0.00009 -0.00008 -0.00005 -0.00009 -0.00008 -0.00005 -0.00009 0.00002 0.00005 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 0.00000 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00006 0.00006 0.00007 -0.00008 -0.00001 0.00012 -0.00003 0.00005 0.00000 -0.00005 0.00007 -0.00003 0.00004 0.00011 0.00010 0.00002 0.00004 0.00005 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00020 0.00010 0.00009 -0.00001 0.00016 -0.00018 0.00002 0.00005 -0.00004 -0.00002 -0.00005 0.00012 -0.00007 0.00006 -0.00009 0.00003 0.00006 0.00005 -0.00010 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00007 0.00007 -0.00008 -0.00008 0.00002 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00010 0.00008 -0.00002 -0.00001 0.00004 0.00069 0.00039 0.00135 0.00105 -0.00007 0.00009 -0.00065 -0.00049 -0.00017 -0.00012 0.00041 0.00046 0.00006 -0.00002 0.00000 -0.00015 -0.00005 -0.00010 0.00025 0.00020 0.00021 0.00010 -0.00008 -0.00020 0.00049 0.00032 0.00040 0.00023 -0.00012 -0.00005 -0.00004 0.00003 0.00006 0.00007 -0.00003 -0.00002 -0.00012 -0.00017 -0.00019 -0.00024 -0.00035 -0.00034 -0.00035 -0.00027 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-0.00004 0.00008 -0.00004 0.00001 0.00003 0.00209 0.00184 0.00263 0.00237 -0.00009 0.00012 -0.00056 -0.00035 -0.00014 -0.00016 0.00033 0.00031 0.00004 -0.00003 0.00001 -0.00010 -0.00003 -0.00003 0.00023 0.00022 0.00020 0.00016 -0.00006 -0.00009 0.00046 0.00025 0.00036 0.00015 -0.00012 -0.00006 -0.00003 0.00003 0.00009 0.00011 -0.00001 0.00000 -0.00011 -0.00009 -0.00017 -0.00015 -0.00043 -0.00039 -0.00044 -0.00035 -0.00032 -0.00037 0.00009 -0.00002 0.00002 -0.00009 0.00008 0.00005 0.00015 0.00012 -0.00021 -0.00010 -0.00021 -0.00009 -0.00014 -0.00011 -0.00010 -0.00007 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00004 0.00001 -0.00006 0.00005 -0.00003 0.00008 2.37007 2.35743 2.72351 2.71626 2.73723 2.55806 2.59466 2.67708 2.67693 2.82143 2.66954 2.65269 2.85116 2.87496 2.68019 2.68011 2.66300 2.06424 2.66324 2.06428 2.93521 2.09151 2.09132 2.07231 2.07236 2.67956 2.06760 2.08814 2.08892 2.08810 2.68196 2.06744 2.06964 2.17298 2.16808 1.94212 2.00068 2.09453 2.09616 2.09250 1.90390 2.28700 2.09227 2.20542 2.22974 1.84801 2.18714 2.20056 1.89548 2.19521 2.25271 1.83525 2.11196 2.11285 2.05783 2.08738 2.09829 2.09747 2.08759 2.09754 2.09790 1.95850 1.91718 1.91762 1.90131 1.90217 1.86457 2.12064 2.08424 2.07828 2.12036 2.08459 2.07823 2.02822 2.11882 2.13615 1.93563 1.93453 1.93551 1.88874 1.87876 1.88874 2.09153 2.10904 2.08261 2.16652 2.01539 2.10128 -2.49032 0.64782 0.65256 -2.49248 0.00412 3.14008 -3.13862 -0.00266 0.00884 -3.13883 -3.13161 0.00390 -0.00025 -3.14149 0.00132 -3.14116 -3.13789 -0.00620 0.00715 3.13884 -3.13519 -0.01241 0.00295 3.12574 3.13607 0.00022 -0.00196 -3.13781 -3.13913 0.00217 -0.00063 3.14066 3.13817 -0.00357 0.00046 -3.14129 -0.01033 3.13761 3.13156 -0.00368 -1.54781 0.56993 2.61624 1.55763 -2.60781 -0.56151 3.10855 -0.04161 0.00200 3.13503 -3.09813 0.04310 0.00840 -3.13356 -0.00970 3.14042 -3.14140 0.00873 -0.01090 3.13105 -3.13368 0.00827 -1.04780 3.13700 1.03869 3.10857 1.01018 -1.08813 1.08018 -1.01821 -3.11652 0.00052 -3.14138 -3.14092 0.00037 -0.00151 3.14101 3.14039 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.005736 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161269e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 8 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 7 9 5 7 9 8 19 11 12 7 8 16 9 13 14 15 14 20 15 21 17 22 23 24 25 18 26 27 28 29 19 30 31 1.2542 1.2475 1.4412 1.4374 1.4484 1.3537 1.373 1.4167 1.4166 1.4929 1.4127 1.4037 1.5087 1.5213 1.4183 1.4182 1.4091 1.0923 1.4093 1.0923 1.5532 1.1068 1.1067 1.0966 1.0966 1.4179 1.0941 1.105 1.1054 1.105 1.4192 1.094 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 7 8 3 3 11 7 7 8 1 1 3 4 4 6 2 2 3 13 13 14 5 5 14 5 5 15 10 10 10 17 17 22 10 10 11 10 10 12 6 6 18 13 13 13 27 27 28 16 16 19 4 4 18 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 9 9 19 11 12 12 8 16 16 3 6 6 6 9 9 3 8 8 14 15 15 14 20 20 15 21 21 17 22 23 22 23 23 11 24 24 12 25 25 18 26 26 27 28 29 28 29 29 19 30 30 18 31 31 124.5152 124.222 111.2628 114.6274 120.0032 120.1128 119.8838 109.0816 131.0378 119.8802 126.3646 127.7422 105.8923 125.3123 126.0871 108.6006 125.7769 129.0597 105.1623 121.0069 121.0597 117.9022 119.6011 120.2258 120.1706 119.6121 120.1859 120.1932 112.209 109.8513 109.8764 108.9352 108.9854 106.8297 121.5059 119.4215 119.0708 121.4907 119.441 119.0683 116.207 121.3979 122.3951 110.9024 110.8399 110.8954 108.2177 107.6461 108.2176 119.8383 120.8417 119.32 124.1348 115.4725 120.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 7 7 9 9 5 5 9 9 5 5 7 7 19 19 8 8 3 3 12 12 3 3 11 11 8 8 16 16 7 7 16 16 7 7 8 8 4 4 6 6 14 14 14 15 15 15 13 13 15 15 13 13 14 14 5 5 20 20 5 5 21 21 10 10 10 22 22 22 23 23 23 6 6 26 26 16 16 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 5 5 5 5 7 7 7 7 9 9 9 9 8 8 19 19 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 11 12 11 12 1 6 1 6 2 8 2 8 6 9 18 31 14 20 14 20 15 21 15 21 1 3 1 3 4 9 4 9 18 26 18 26 2 3 2 3 17 22 23 17 22 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 27 28 29 27 28 29 27 28 29 19 30 19 30 4 31 4 -142.8048 37.012 37.2387 -142.9445 0.2415 179.9062 -179.7971 -0.1324 0.5145 -179.8328 -179.4471 0.2056 -0.0165 -179.9923 0.0751 -179.9696 -179.7861 -0.3536 0.3967 179.8292 -179.6446 -0.7201 0.1724 179.0969 179.657 -0.0016 -0.1334 -179.792 -179.8519 0.1275 -0.0343 179.9451 179.7985 -0.2109 0.027 -179.9824 -0.5859 179.7769 179.4349 -0.2023 -88.6584 32.6769 149.9248 89.2659 -149.3987 -32.1508 178.1012 -2.3827 0.1131 179.6292 -177.5145 2.4662 0.4725 -179.5468 -0.5439 179.9383 -179.9768 0.5054 -0.617 179.4022 -179.5414 0.4778 -60.0364 179.7346 59.5105 178.104 57.875 -62.3491 61.8898 -58.3391 -178.5632 0.0268 -179.9893 -179.9637 0.0202 -0.0832 179.9636 179.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654193 0.000000 2.359839 2.356082 0.000000 4.795740 3.099233 3.644728 0.000000 2.960992 2.955487 1.446165 5.005862 0.000000 2.441136 3.564465 2.337677 2.439907 3.739623 0.000000 1.200673 3.557200 1.450961 3.668297 2.555800 1.494817 0.000000 3.552018 2.470367 2.345174 1.334024 3.750293 1.424705 2.383146 0.000000 3.562885 1.195554 1.452815 2.553075 2.555656 2.397258 2.414704 1.520461 0.000000 5.183002 5.180648 4.249643 7.733672 2.803479 6.512246 5.197879 6.525912 5.198518 0.000000 4.282693 2.869727 2.467800 5.534505 1.405615 4.759164 3.776686 4.436430 3.007739 2.432725 0.000000 2.872517 4.276431 2.466931 6.069476 1.405647 4.418453 3.007955 4.764097 3.776561 2.432683 2.439427 0.000000 6.563441 6.559222 5.754543 9.216108 4.308378 8.009800 6.671401 8.023520 6.670813 1.504912 3.810187 3.810286 0.000000 5.222518 4.151295 3.740990 6.920890 2.418013 6.061542 4.939659 5.817373 4.383874 1.403263 1.394740 2.801780 2.524027 0.000000 4.153249 5.217420 3.740438 7.353014 2.418066 5.799603 4.383854 6.069374 4.939735 1.403260 2.801851 1.394731 2.524235 2.420612 0.000000 3.167158 4.823350 3.700049 2.861459 5.065974 1.381968 2.618105 2.425861 3.705611 7.796040 6.123196 5.601154 9.280203 7.409809 6.987397 0.000000 7.426704 6.996778 6.458425 9.760135 5.058191 8.726254 7.455365 8.630079 7.236397 2.500535 4.558519 4.558896 1.528513 3.333442 3.336615 10.017618 0.000000 4.539800 5.170746 4.649254 2.442825 6.084401 2.381214 3.835129 2.725666 4.230449 8.876411 6.989835 6.785032 10.377958 8.342124 8.172380 1.411319 11.054688 0.000000 5.162276 4.446928 4.593172 1.375905 6.024890 2.736019 4.203592 2.295139 3.756793 8.814140 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8.499025 7.121464 2.163985 4.096044 4.597867 1.106783 2.708518 3.412856 9.860745 2.180189 10.916950 10.782561 4.796193 5.543268 0.000000 6.752812 7.405089 6.287560 9.874258 4.870423 8.441867 7.024897 8.617884 7.357247 2.164230 4.598046 4.097294 1.106682 3.414341 2.707601 9.657448 2.180767 10.837276 10.887875 5.544487 4.796415 1.777350 0.000000 6.228988 4.719293 4.638094 7.566471 3.431615 6.906612 5.861728 6.552880 5.112471 2.177619 2.165624 3.915138 2.763119 1.096608 3.427126 8.273550 3.467719 9.130214 8.780973 2.491019 5.007421 2.510085 3.743380 0.000000 4.730195 6.220700 4.639426 8.222518 3.431743 6.544208 5.113627 6.920124 5.871365 2.177804 3.915397 2.165736 2.764552 3.427281 1.096630 7.660624 3.479350 8.891755 9.091061 5.007734 2.491494 3.741546 2.507859 4.338587 0.000000 3.060513 5.767421 4.275665 3.990718 5.507667 2.183518 2.960162 3.439398 4.555700 8.148979 6.647116 5.865626 9.615079 7.869677 7.225450 1.094115 10.462466 2.206786 3.462501 6.739477 5.293052 10.141206 9.786355 8.766236 7.712097 0.000000 7.365492 6.998212 6.410855 9.657417 5.084998 8.609077 7.362400 8.532960 7.191362 2.821339 4.856157 4.381969 2.204128 3.825231 3.215800 9.890397 1.104969 10.916500 10.769575 5.740694 5.026181 3.105179 2.543086 4.149034 3.092138 10.180981 0.000000 8.607157 8.066872 7.609927 10.891298 6.203980 9.896651 8.620204 9.775535 8.363760 3.509834 5.652228 5.654919 2.203647 4.351318 4.358959 11.211938 1.105385 12.241925 12.054398 6.417980 6.426753 2.515744 2.519425 4.269758 4.284511 11.509033 1.790679 0.000000 7.802625 6.491599 6.403025 9.427001 5.077966 8.716740 7.580333 8.405381 6.941912 2.817134 4.375856 4.849358 2.204026 3.203388 3.826266 10.083154 1.104952 10.989014 10.655547 5.012767 5.740314 2.545272 3.105565 3.073855 4.156182 10.517551 1.783844 1.790664 0.000000 5.356101 6.274718 5.718190 3.434749 7.137498 3.404078 4.795611 3.826542 5.321137 9.962976 8.067468 7.799111 11.478393 9.428749 9.201535 2.190435 12.192325 1.094042 2.175243 7.864597 7.366548 11.946478 11.817519 10.197565 9.819635 2.565028 11.935287 13.280391 12.056628 0.000000 6.288740 5.147612 5.617785 2.092411 7.023046 3.839150 5.297414 3.274840 4.631690 9.832720 7.637684 7.991600 11.336329 9.039097 9.338614 3.450364 11.867040 2.187770 1.095211 7.175321 7.830388 11.721550 11.892295 9.633474 10.130545 4.378394 11.689800 12.966175 11.508165 2.509044 0.000000 1.1892871 0.1784394 0.1600161 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8248 LenP2D= 27029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.294706551821 -837.387381183368 -0.092674631546 -837.530112351057 -0.142731167690 -836.840454894949 0.689657456109 -837.616483519216 -0.776028624268 -837.669428823938 -0.052945304722 -837.671077094713 -0.001648270775 -837.671134901908 -0.000057807195 -837.671165059497 -0.000030157589 -837.671168582459 -0.000003522962 -837.671182195166 -0.000013612707 -837.671182239037 -0.000000043871 -837.671182389511 -0.000000150474 -837.671182493406 -0.000000103895 -837.671182514232 -0.000000020827 -837.671182514767 -0.000000000534 -837.671182514811 -0.000000000045 -837.671182514837 -0.000000000025 -837.671182514853 -0.000000000016 -837.671182515 19 8.344076229950e+02 -4.546137981139e+03 1.576787016204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.79600765e-01 9.07653505e-01 -1.30935590e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020542861 0.076674818 0.005454456 -0.024368116 -0.076341740 -0.003946140 -0.003477989 0.002040888 0.000399572 0.008108568 -0.011980196 -0.000933023 0.017395070 -0.000011321 -0.000731661 -0.013967849 -0.013501915 -0.000274475 0.020222051 -0.078704403 -0.004976529 -0.008658023 0.013864025 0.001012152 0.029860562 0.077556117 0.003353106 -0.010254357 0.002477459 0.005257807 0.005364603 -0.009904995 0.004560841 0.005022856 0.008884963 -0.006315167 -0.006011898 0.004486552 0.009654188 -0.001398802 -0.003327978 0.000683031 -0.001399064 0.002925359 -0.001655645 0.006551208 0.012385311 0.000449456 -0.005441665 -0.002623305 -0.005313400 0.007576749 0.007843245 0.000259003 0.000869239 -0.014077041 -0.000867380 -0.000108089 0.001415958 -0.000050466 -0.000190783 -0.001308638 0.000271455 0.000980337 -0.000973378 -0.001884737 0.000979059 -0.000795395 -0.001969351 -0.002565688 -0.002819656 0.002254416 -0.002604912 0.003513114 -0.000824459 -0.000504472 0.001770793 0.000064283 0.002000778 0.003361336 -0.004057008 -0.006976066 0.000055762 0.000121746 0.001995046 -0.005119536 -0.000057488 0.002895830 -0.000186693 -0.000123822 -0.001351322 0.002420492 0.000185237 0.078704403 0.017616192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.683027694327 -837.683068686042 -0.000040991715 -837.683067130655 0.000001555387 -837.683069095171 -0.000001964517 -837.683069145307 -0.000000050135 -837.683069171147 -0.000000025841 -837.683069173188 -0.000000002041 -837.683069173492 -0.000000000304 -837.683069173535 -0.000000000043 -837.683069173543 -0.000000000008 -837.683069174 10 8.336474286765e+02 -4.524039166213e+03 1.566180376863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782489 -18.781112 -14.075566 -14.036234 -10.042035 -10.038357 -9.979320 -9.970777 -9.960829 -9.959193 -9.958176 -9.952477 -9.918146 -9.913003 -9.912726 -9.908878 -9.908673 -9.902800 -9.887852 -0.999364 -0.982842 -0.909385 -0.892971 -0.794593 -0.772685 -0.749958 -0.712121 -0.683048 -0.668165 -0.639205 -0.626152 -0.587783 -0.577141 -0.553052 -0.543082 -0.520178 -0.491995 -0.490527 -0.464291 -0.447441 -0.438420 -0.426735 -0.420972 -0.403591 -0.392556 -0.391880 -0.386885 -0.382963 -0.380382 -0.371973 -0.370357 -0.367963 -0.364488 -0.340749 -0.324071 -0.315157 -0.300918 -0.295437 -0.292187 -0.274709 -0.272080 -0.263076 -0.234174 -0.232942 -0.226781 -0.211813 -0.136636 -0.106741 -0.045770 -0.041860 -0.038205 0.006248 0.077802 0.078793 0.083381 0.088525 0.097251 0.104015 0.106885 0.107434 0.116868 0.137760 0.139279 0.141628 0.146655 0.154782 0.160619 0.168655 0.172071 0.176431 0.179822 0.187365 0.195056 0.201341 0.203409 0.214344 0.223052 0.228752 0.239651 0.246918 0.250045 0.259110 0.265149 0.271236 0.271675 0.276794 0.286970 0.296187 0.305777 0.311667 0.313810 0.320771 0.329826 0.334672 0.338867 0.344868 0.349231 0.352086 0.361921 0.367773 0.376153 0.380466 0.384303 0.392569 0.401265 0.407193 0.412385 0.415658 0.423269 0.427928 0.433725 0.442005 0.455806 0.466421 0.473222 0.484585 0.496190 0.499026 0.507137 0.530261 0.532727 0.547959 0.571376 0.572838 0.605931 0.608099 0.614216 0.626592 0.632763 0.648482 0.654320 0.675604 0.683930 0.708595 0.739503 0.749006 0.755215 0.781954 0.787379 0.816084 0.831576 0.853544 0.862459 0.876577 0.911835 0.918297 0.928071 0.942186 0.956312 0.961218 0.982442 0.995118 0.998353 1.026575 1.049590 1.061337 1.078546 1.082408 1.090026 1.103851 1.111559 1.120548 1.121590 1.156382 1.194768 1.200924 1.208774 1.334761 1.358270 1.366804 1.440222 1.450473 1.485733 1.658781 1.713081 22.256310 22.339308 22.436051 22.501605 22.525574 22.545353 22.573462 22.581816 22.586471 22.633763 22.641293 22.661602 22.710264 22.720547 22.780654 31.492981 31.511478 41.518569 41.541762 29.116748 29.116471 22.044533 22.046059 15.955565 15.955652 15.951029 15.955699 15.954823 15.956657 15.950816 15.955397 15.955763 15.954164 15.954297 15.954578 15.954671 15.957573 15.957811 2.401943 2.669433 1.996934 2.051265 1.561979 1.691618 1.619415 1.556495 1.608845 1.562179 1.929747 1.634283 1.644270 1.579721 1.543545 1.501647 1.332063 1.431391 1.457627 1.509112 1.201235 1.603248 1.368137 1.245461 1.780726 1.934219 1.483708 1.812090 1.199001 1.221263 1.672336 1.501718 1.267903 1.406483 1.173834 1.283242 1.231902 1.372278 1.189638 1.414564 1.673605 1.499630 2.194919 2.387297 1.545421 1.765033 1.463007 1.955937 1.700967 1.621680 1.428672 1.758088 2.216674 1.618593 2.011725 1.510030 1.607692 1.274019 1.263769 1.543866 1.076007 2.029064 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85911 0.98032 0.85842 1.30962 1.06448 0.99179 0.40294 0.22902 0.35365 1.13256 0.85908 0.98333 0.85609 1.29944 1.08103 0.98250 0.38054 0.23314 0.34490 1.15925 0.83092 0.82302 0.76433 0.97471 0.97270 1.12202 0.15898 0.10081 0.45349 1.15982 0.83022 0.89678 0.76390 0.92365 1.16544 0.81363 -0.12923 0.26262 0.25905 1.17435 0.81412 0.75999 0.32214 0.78274 0.93970 0.86083 -0.13731 -0.11067 0.10135 1.17429 0.81382 0.75386 0.45669 0.91896 0.92302 0.78846 -0.07841 -0.19958 0.22124 1.17452 0.81387 0.79146 0.24955 0.89802 0.84889 0.74269 0.15703 0.09552 0.15983 1.17432 0.81377 0.75788 0.49156 0.89858 0.91159 0.78505 0.00577 0.13124 0.21883 1.17455 0.81388 0.79391 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0.27086 0.51054 0.26459 0.51164 0.24720 0.51423 0.22883 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.181886 -0.152610 -0.360219 0.054116 0.492764 0.227640 0.068615 -0.188591 0.141989 0.504777 -0.348907 -0.349769 -0.535061 -0.407217 -0.408388 -0.270741 -0.670016 -0.142091 -0.340702 0.266774 0.264713 0.210902 0.211107 0.235839 0.235287 0.278108 0.222647 0.217953 0.224866 0.241159 0.256940 0.00000 5.26274428e-01 8.74587941e-01 7.70219595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3377 2.2230 0.1958 2.6018 -72.2091 -121.3729 -110.8839 8.5584 0.2110 -6.8708 29.2795 -19.8842 -9.3953 8.5584 0.2110 -6.8708 123.8105 15.8604 5.2454 -4.8006 31.5290 4.0798 10.9551 -2.8277 3.8249 9.2536 -6342.2125 -1125.2966 -267.6263 69.6229 -50.4631 40.2587 -50.1808 -12.9857 -15.7967 -1394.7371 -1376.2880 -210.8477 -30.3338 3.8413 -4.7711 0 -837.6830692 5.079E-9 2.081E-5 21.7686267,-14.7834405,-6.9851862,6.3629813,0.1568884,-5.1083074 C01 [X(C15H12N2O2)] 0.5262744 0.8745879 0.077022 @ -0.000019668 0.000017731 -0.000004036 -0.000008669 -0.000022932 -0.000010497 -0.000004241 0.000031262 0.000005228 -0.000053434 -0.000000189 -0.000003146 0.000007396 -0.000003240 -0.000005850 -0.000007139 -0.000076788 -0.000015594 -0.000024778 0.000040358 0.000037750 0.000072255 0.000048400 0.000005474 -0.000009083 -0.000062471 -0.000028810 0.000002796 -0.000001088 0.000017364 0.000026073 -0.000002364 0.000014613 0.000031888 -0.000006623 -0.000005065 -0.000051031 -0.000002571 -0.000005486 -0.000009961 -0.000007719 0.000000038 -0.000002067 0.000012569 -0.000002726 -0.000026239 0.000035100 0.000006114 0.000000687 0.000011558 0.000013904 0.000043368 -0.000015964 -0.000000628 0.000028257 -0.000012204 -0.000011756 0.000002885 0.000000979 -0.000001502 0.000012586 0.000005066 0.000000621 0.000009879 -0.000005757 -0.000001168 0.000008442 0.000000899 0.000003434 -0.000009713 -0.000007232 0.000001053 -0.000009760 0.000009631 0.000005369 0.000011055 0.000002469 0.000004398 0.000003024 0.000009236 -0.000012865 -0.000016648 0.000002367 -0.000000593 0.000002748 -0.000010947 -0.000005424 -0.000003697 0.000011380 0.000002058 -0.000007214 -0.000000913 -0.000002271 240.17269999999985 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000189900 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20987.inp" -scrdir="/scratch/" chk=000189900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189900 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000101 0.000024 0.045265 0.010834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055530e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.5283008003 214 504 214 66 66 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 31 31 31 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.739364 0.000000 2.403567 2.401456 0.000000 4.847298 3.094680 3.663087 0.000000 3.002972 2.993706 1.441225 5.015535 0.000000 2.468634 3.586359 2.338871 2.457430 3.738065 0.000000 1.254208 3.579823 1.437432 3.677987 2.547754 1.492930 0.000000 3.581351 2.490861 2.348849 1.353692 3.748666 1.412687 2.367167 0.000000 3.590653 1.247528 1.448410 2.552345 2.554022 2.373062 2.382047 1.508678 0.000000 5.259425 5.244947 4.291427 7.784406 2.850203 6.559035 5.241647 6.569835 5.244427 0.000000 4.273577 2.990796 2.475077 5.572229 1.416668 4.749744 3.742843 4.460087 3.063745 2.466981 0.000000 3.002715 4.265083 2.476392 6.073005 1.416608 4.451495 3.063701 4.762125 3.752167 2.466874 2.452250 0.000000 6.663283 6.626282 5.812136 9.277033 4.370972 8.075168 6.737134 8.080718 6.728469 1.521293 3.861196 3.861459 0.000000 5.234170 4.252253 3.761058 6.966314 2.442298 6.070826 4.930691 5.850945 4.440043 1.418263 1.409148 2.818557 2.559049 0.000000 4.266123 5.223091 3.762117 7.371045 2.442501 5.841844 4.440189 6.083269 4.937922 1.418215 2.818819 1.409285 2.559673 2.430088 0.000000 3.182963 4.863960 3.720962 2.896663 5.083341 1.403711 2.636486 2.437604 3.705581 7.860979 6.125553 5.659025 9.365381 7.431303 7.053909 0.000000 7.605916 6.998031 6.528272 9.795350 5.136418 8.815245 7.562450 8.679265 7.272098 2.552098 4.628426 4.628981 1.553242 3.394648 3.400765 10.138039 0.000000 4.562546 5.193470 4.667135 2.467028 6.098106 2.395590 3.848657 2.734081 4.227095 8.937782 7.000651 6.825720 10.457025 8.369768 8.224924 1.417923 11.150679 0.000000 5.195055 4.440251 4.601055 1.373035 6.026315 2.744094 4.207212 2.294946 3.742873 8.860097 6.726356 6.954449 10.373413 8.127116 8.316018 2.455012 10.954818 1.419195 0.000000 4.754417 2.475429 2.704420 5.133058 2.181326 4.732978 4.013816 4.192341 2.806115 3.453117 1.092340 3.443768 4.732029 2.173962 3.911149 6.092606 5.429360 6.791968 6.349285 0.000000 2.479820 4.751114 2.705909 6.059283 2.180846 4.184820 2.807591 4.746020 4.027075 3.453194 3.443468 1.092339 4.732934 3.910845 2.174325 5.227925 5.435456 6.466715 6.771654 4.349225 0.000000 7.231386 6.936934 6.286353 9.656903 4.869671 8.558004 7.258663 8.499025 7.121464 2.163985 4.096044 4.597867 1.106783 2.708518 3.412856 9.860745 2.180188 10.916951 10.782561 4.796194 5.543267 0.000000 6.752812 7.405089 6.287560 9.874258 4.870423 8.441867 7.024898 8.617885 7.357247 2.164230 4.598046 4.097294 1.106682 3.414341 2.707601 9.657448 2.180766 10.837276 10.887875 5.544487 4.796415 1.777350 0.000000 6.228988 4.719294 4.638093 7.566471 3.431614 6.906612 5.861728 6.552881 5.112471 2.177619 2.165624 3.915138 2.763119 1.096609 3.427126 8.273550 3.467719 9.130214 8.780973 2.491019 5.007421 2.510085 3.743380 0.000000 4.730196 6.220700 4.639426 8.222518 3.431743 6.544208 5.113627 6.920125 5.871365 2.177805 3.915397 2.165736 2.764552 3.427281 1.096630 7.660624 3.479350 8.891756 9.091061 5.007734 2.491494 3.741546 2.507859 4.338587 0.000000 3.060512 5.767421 4.275665 3.990718 5.507667 2.183518 2.960162 3.439398 4.555699 8.148979 6.647116 5.865626 9.615079 7.869677 7.225449 1.094115 10.462466 2.206786 3.462501 6.739477 5.293052 10.141206 9.786355 8.766236 7.712097 0.000000 7.365492 6.998212 6.410855 9.657418 5.084998 8.609077 7.362400 8.532960 7.191362 2.821339 4.856157 4.381968 2.204128 3.825231 3.215799 9.890397 1.104969 10.916501 10.769575 5.740694 5.026181 3.105179 2.543086 4.149034 3.092138 10.180981 0.000000 8.607157 8.066871 7.609926 10.891298 6.203979 9.896650 8.620204 9.775535 8.363760 3.509834 5.652228 5.654918 2.203646 4.351318 4.358959 11.211938 1.105384 12.241925 12.054398 6.417980 6.426753 2.515743 2.519424 4.269758 4.284510 11.509033 1.790678 0.000000 7.802625 6.491598 6.403024 9.427001 5.077965 8.716740 7.580333 8.405381 6.941911 2.817134 4.375856 4.849357 2.204026 3.203388 3.826265 10.083154 1.104952 10.989014 10.655546 5.012767 5.740313 2.545272 3.105565 3.073855 4.156181 10.517550 1.783844 1.790664 0.000000 5.356101 6.274718 5.718191 3.434749 7.137499 3.404078 4.795611 3.826543 5.321137 9.962976 8.067469 7.799112 11.478393 9.428749 9.201535 2.190435 12.192326 1.094042 2.175242 7.864597 7.366549 11.946478 11.817520 10.197565 9.819636 2.565028 11.935288 13.280391 12.056628 0.000000 6.288740 5.147612 5.617785 2.092411 7.023046 3.839149 5.297414 3.274839 4.631691 9.832720 7.637684 7.991601 11.336330 9.039097 9.338615 3.450364 11.867040 2.187770 1.095212 7.175321 7.830389 11.721551 11.892295 9.633475 10.130545 4.378395 11.689801 12.966175 11.508165 2.509044 0.000000 C15H12N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,16,14,15,11,12,19,10,5,6,8,7,9,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s3;;s1s3s6;s4s6;s2s3s8;;s5;s5;s10;s10s11;s10s12;s6;s13;s16;s4s18;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1892873 0.1784394 0.1600161 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= 9591 NPrTT= 49890 LenC2= 8248 LenP2D= 27029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.96D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.308575234511 -837.383000092716 -0.074424858205 -837.542059198437 -0.159059105721 -836.733141165065 0.808918033372 -837.621342247405 -0.888201082340 -837.671576370514 -0.050234123109 -837.682585841686 -0.011009471172 -837.682956043732 -0.000370202047 -837.682997186065 -0.000041142333 -837.683012476033 -0.000015289968 -837.683058281072 -0.000045805039 -837.683057520701 0.000000760371 -837.683058635639 -0.000001114938 -837.683058652239 -0.000000016600 -837.683058728876 -0.000000076638 -837.683058730996 -0.000000002119 -837.683058731095 -0.000000000099 -837.683058731176 -0.000000000081 -837.683058731158 0.000000000017 -837.683058731 19 8.336475204812e+02 -4.524039378121e+03 1.566180498109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604955. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 6.55D+02 1.53D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 3.26D+02 3.41D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.56D+00 1.07D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 2.33D-03 3.43D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 5.17D-07 5.16D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 6.03D-11 8.09D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 7.72D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.860 -0.885 173.717 -4.255 6.617 91.339 500.793 -1.143 466.632 -13.622 16.134 154.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.200S 2017-10-24T01:03:47.000+02:00 -18.78249 -18.78111 -14.07557 -14.03623 -10.04204 -10.03836 -9.97932 -9.97077 -9.96083 -9.95919 -9.95817 -9.95248 -9.91814 -9.91300 -9.91272 -9.90887 -9.90867 -9.90280 -9.88785 -0.99936 -0.98284 -0.90938 -0.89297 -0.79459 -0.77268 -0.74996 -0.71212 -0.68305 -0.66816 -0.63921 -0.62615 -0.58778 -0.57714 -0.55305 -0.54308 -0.52018 -0.49199 -0.49053 -0.46429 -0.44744 -0.43842 -0.42673 -0.42097 -0.40359 -0.39256 -0.39188 -0.38688 -0.38296 -0.38038 -0.37197 -0.37036 -0.36796 -0.36449 -0.34075 -0.32407 -0.31515 -0.30092 -0.29544 -0.29219 -0.27471 -0.27208 -0.26308 -0.23418 -0.23294 -0.22678 -0.21181 -0.13664 -0.10674 -0.04577 -0.04186 -0.03820 0.00625 0.07781 0.07879 0.08339 0.08853 0.09725 0.10401 0.10688 0.10744 0.11687 0.13776 0.13928 0.14163 0.14666 0.15478 0.16062 0.16866 0.17207 0.17644 0.17982 0.18737 0.19506 0.20134 0.20341 0.21435 0.22306 0.22876 0.23965 0.24693 0.25007 0.25912 0.26515 0.27124 0.27168 0.27679 0.28698 0.29619 0.30578 0.31167 0.31382 0.32077 0.32983 0.33468 0.33887 0.34487 0.34923 0.35209 0.36192 0.36777 0.37616 0.38047 0.38430 0.39257 0.40126 0.40720 0.41239 0.41567 0.42326 0.42794 0.43373 0.44201 0.45582 0.46643 0.47323 0.48458 0.49619 0.49903 0.50714 0.53026 0.53273 0.54796 0.57138 0.57284 0.60593 0.60809 0.61422 0.62659 0.63276 0.64848 0.65432 0.67559 0.68393 0.70858 0.73950 0.74901 0.75522 0.78195 0.78738 0.81608 0.83158 0.85355 0.86246 0.87658 0.91184 0.91830 0.92808 0.94218 0.95631 0.96123 0.98245 0.99512 0.99835 1.02657 1.04957 1.06135 1.07855 1.08242 1.09003 1.10384 1.11156 1.12055 1.12159 1.15638 1.19477 1.20093 1.20878 1.33477 1.35828 1.36680 1.44022 1.45048 1.48573 1.65879 1.71308 22.25631 22.33931 22.43605 22.50161 22.52558 22.54535 22.57346 22.58182 22.58647 22.63376 22.64129 22.66160 22.71026 22.72055 22.78066 31.49298 31.51148 41.51857 41.54176 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.181862 -0.152601 -0.360224 0.054091 0.492796 0.227600 0.068593 -0.188545 0.141975 0.504823 -0.348945 -0.349796 -0.535029 -0.407223 -0.408396 -0.270745 -0.670014 -0.142098 -0.340679 0.266786 0.264729 0.210889 0.211093 0.235838 0.235280 0.278113 0.222642 0.217949 0.224861 0.241155 0.256942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.181862 -0.152601 -0.360224 0.054091 0.492796 0.227600 0.068593 -0.188545 0.141975 0.504823 -0.082159 -0.085067 -0.113046 -0.171386 -0.173116 0.007368 -0.004561 0.099057 -0.083737 0.00000 -5.31981385e-01 8.73422394e-01 -4.35172312e-02 3.07859620e+02 -8.84740879e-01 1.73716954e+02 -4.25496383e+00 6.61746713e+00 9.13392113e+01 -3.7400 0.0002 0.0007 0.0008 1.8423 3.0654 24.1511 36.8392 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