Gaussian 09 GINC-KIMIK2035 CBGUSER 000251702 EM64L-G09RevD.01 8-Feb-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 282.1861999999998 0 1 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32195.inp" -scrdir="/scratch/" chk=000251702.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 000251702 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 16 16 16 16 14 12 12 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 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 7 12 10 22 12 15 8 15 26 7 9 11 10 9 12 23 13 14 24 14 25 27 16 17 18 19 28 20 29 21 30 21 31 32 33 34 35 1.3919 1.399 1.368 1.4531 1.2075 1.2148 1.4202 1.4139 1.0289 1.4064 1.4503 1.4095 1.4185 1.3564 1.4874 1.1007 1.4027 1.3917 1.0892 1.4002 1.0901 1.0912 1.4965 1.4015 1.4012 1.3977 1.0915 1.3974 1.0903 1.3989 1.0896 1.3994 1.0896 1.0902 1.0961 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 7 10 8 8 15 7 7 9 1 1 6 5 5 9 6 6 8 2 2 7 6 6 14 1 1 3 10 10 14 11 11 13 4 4 5 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 33 33 34 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 22 15 26 26 9 11 11 6 10 10 9 12 12 8 23 23 7 13 13 14 24 24 3 8 8 14 25 25 13 27 27 5 16 16 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 33 34 35 34 35 35 120.5544 118.1976 124.4958 115.6718 119.8212 118.8091 118.8865 122.3043 121.7769 117.0815 121.1417 125.8727 113.363 120.7641 120.0591 118.3491 121.5918 127.629 113.5881 118.7829 120.0661 119.4748 120.4591 114.1465 118.0363 127.8172 120.0174 118.895 121.0877 121.1054 119.8667 119.0279 122.0022 124.8377 113.1557 118.5143 120.8985 120.5564 119.5585 120.0364 120.4034 119.5386 120.436 120.0216 120.0674 119.8594 120.0726 120.0943 119.8813 120.0243 120.1803 119.9227 119.8966 101.6757 110.1492 110.1403 111.744 111.7534 111.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 12 12 7 7 22 22 10 10 10 15 15 26 26 8 8 26 26 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 5 5 12 12 5 5 9 9 2 2 7 7 6 6 24 24 10 10 25 25 4 4 5 5 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 31 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 12 12 10 10 22 22 22 8 8 8 8 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 10 3 8 7 13 33 34 35 9 12 9 12 4 16 4 16 1 10 1 10 8 23 8 23 14 24 14 24 2 13 2 13 6 23 6 23 1 3 1 3 14 25 14 25 13 27 13 27 11 27 11 27 17 18 17 18 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 0.026 -179.9594 179.8583 -0.094 -0.1062 179.9052 -179.9203 -61.3151 61.4675 0.2182 -179.6375 -178.5556 1.5887 -1.2961 179.4264 177.4301 -1.8474 0.0584 -179.9567 -179.9622 0.0227 -0.0707 179.9356 179.9506 -0.0431 -0.0082 179.9864 179.9705 -0.0349 -0.0237 179.9643 179.9907 -0.0213 -179.8442 0.1493 0.0017 179.9951 179.9447 -0.0002 0.0808 -179.8641 179.9949 -0.0046 0.0052 -179.9942 -0.0076 179.9951 179.9978 0.0005 0.0091 -179.9936 -179.9915 0.0059 -55.9895 122.0025 123.2639 -58.744 178.7884 -0.7325 0.7892 -178.7316 -178.5059 0.7826 -0.5549 178.7336 -0.455 179.8373 179.064 -0.6436 -0.0138 179.862 -179.3052 0.5705 -0.1076 -179.8911 179.5995 -0.1841 0.3439 -179.8725 -179.5316 0.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10326 LenP2D= 33014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.16D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00915 0.01308 0.01359 0.01444 0.01485 0.01587 0.01720 0.01783 0.01841 0.01859 0.01926 0.01957 0.01979 0.02003 0.02069 0.02076 0.02085 0.02093 0.02103 0.02105 0.02109 0.02112 0.02118 0.02148 0.02155 0.02173 0.02378 0.04784 0.05254 0.09941 0.10686 0.14679 0.15660 0.15936 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16016 0.16052 0.16160 0.16193 0.21521 0.22003 0.22100 0.22420 0.23381 0.23515 0.23746 0.23943 0.24831 0.24968 0.25003 0.25049 0.25182 0.26587 0.29210 0.31579 0.32909 0.33622 0.34065 0.34161 0.34216 0.34647 0.34677 0.34784 0.34801 0.34810 0.34858 0.34875 0.34937 0.35483 0.36489 0.37407 0.38504 0.40254 0.41710 0.41948 0.42879 0.43033 0.43317 0.44105 0.44686 0.45048 0.45218 0.45726 0.45925 0.46044 0.46387 0.46477 0.48700 0.49171 0.56659 0.58625 0.84649 1.00950 RFO step: Lambda=-1.14068556D-08. 1 2 3 0.00186838 0.00000193 0.00000000 0.00000116 0.00000002 0.00000002 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 R34 R35 R36 R37 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 A56 A57 A58 A59 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 D80 D81 2.67200 2.66787 2.63122 2.79216 2.37457 2.40349 2.65719 2.63887 1.94015 2.69870 2.73368 2.68834 2.68943 2.61756 2.78869 2.06403 2.67922 2.65587 2.06856 2.66944 2.06729 2.06820 2.84322 2.68212 2.68584 2.66264 2.06878 2.66736 2.07279 2.67419 2.06975 2.67264 2.06961 2.07028 2.07951 2.08254 2.08287 2.14101 2.14396 2.21886 1.97301 2.09111 2.07593 2.08010 2.12715 2.08983 2.07104 2.12231 2.22010 1.95039 2.11270 2.10662 2.09631 2.08025 2.23774 1.99387 2.05157 2.08795 2.07968 2.11555 2.07236 2.04028 2.17055 2.11996 2.04480 2.11843 2.10447 2.09798 2.08073 2.12756 2.12992 2.02567 2.03784 2.16531 2.07992 2.10361 2.05930 2.12026 2.09825 2.12168 2.06284 2.09541 2.09230 2.09547 2.09826 2.08924 2.09565 2.09082 2.09771 2.09464 1.81138 1.94318 1.94267 1.92869 1.92802 1.90855 0.00054 3.14090 -3.14029 0.00160 0.00581 -3.13612 -3.14052 -1.06558 1.06876 0.00782 -3.13353 -3.11152 0.03032 -0.04371 3.10682 3.07428 -0.05838 -0.00098 -3.14130 3.13871 -0.00162 -0.00088 3.13925 -3.14051 -0.00038 0.00007 -3.14108 3.13969 -0.00145 0.00296 -3.13829 -3.13989 0.00204 -3.13819 0.00485 0.00313 -3.13701 3.13791 -0.00336 -0.00346 3.13846 3.14091 -0.00048 -0.00098 3.14081 0.00098 -3.14106 -3.14107 0.00008 -0.00052 3.14151 3.14087 -0.00029 -0.21608 2.90891 2.91657 -0.24163 3.13961 0.00210 0.01377 -3.12374 -3.13613 -0.02600 -0.01151 3.09862 -0.00528 3.13691 3.13209 -0.00891 0.00080 3.13511 -3.11038 0.02393 -0.00559 -3.14044 3.13541 0.00056 0.00782 -3.14051 -3.12647 0.00839 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 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-0.00003 -0.00013 -0.00019 -0.00009 0.00014 0.00009 0.00031 0.00006 0.00008 0.00013 0.00015 0.00002 0.00007 -0.00020 -0.00016 0.00005 0.00000 0.00002 -0.00002 -0.00009 -0.00004 -0.00013 -0.00009 2.67199 2.66789 2.63122 2.79217 2.37457 2.40356 2.65721 2.63883 1.94013 2.69871 2.73367 2.68834 2.68942 2.61757 2.78867 2.06403 2.67922 2.65587 2.06857 2.66944 2.06729 2.06820 2.84326 2.68211 2.68590 2.66265 2.06878 2.66731 2.07278 2.67416 2.06975 2.67266 2.06961 2.07029 2.07951 2.08253 2.08289 2.14101 2.14395 2.21888 1.97291 2.09120 2.07592 2.08010 2.12716 2.08984 2.07104 2.12231 2.22010 1.95036 2.11272 2.10661 2.09639 2.08019 2.23774 1.99386 2.05158 2.08796 2.07966 2.11557 2.07236 2.04026 2.17056 2.11995 2.04480 2.11843 2.10447 2.09798 2.08074 2.12747 2.12984 2.02584 2.03774 2.16546 2.07987 2.10365 2.05926 2.12027 2.09827 2.12176 2.06274 2.09541 2.09230 2.09548 2.09827 2.08926 2.09563 2.09081 2.09772 2.09463 1.81138 1.94319 1.94266 1.92870 1.92800 1.90856 0.00059 3.14090 -3.14028 0.00171 0.00714 -3.13495 -3.14119 -1.06623 1.06812 0.00800 -3.13348 -3.11159 0.03011 -0.04338 3.10714 3.07488 -0.05779 -0.00110 -3.14137 3.13859 -0.00168 -0.00083 3.13933 -3.14047 -0.00030 0.00006 -3.14107 3.13969 -0.00144 0.00294 -3.13815 -3.13996 0.00213 -3.13823 0.00478 0.00324 -3.13693 3.13785 -0.00332 -0.00364 3.13838 3.14101 -0.00038 -0.00102 3.14077 0.00103 -3.14104 -3.14103 0.00008 -0.00055 3.14152 3.14084 -0.00028 -0.21393 2.91124 2.91873 -0.23930 3.13965 0.00208 0.01365 -3.12393 -3.13622 -0.02586 -0.01143 3.09893 -0.00522 3.13699 3.13222 -0.00876 0.00082 3.13518 -3.11058 0.02378 -0.00554 -3.14044 3.13543 0.00053 0.00773 -3.14055 -3.12660 0.00831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.009737 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.215390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 11 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 7 12 10 22 12 15 8 15 26 7 9 11 10 9 12 23 13 14 24 14 25 27 16 17 18 19 28 20 29 21 30 21 31 32 33 34 35 1.414 1.4118 1.3924 1.4775 1.2566 1.2719 1.4061 1.3964 1.0267 1.4281 1.4466 1.4226 1.4232 1.3852 1.4757 1.0922 1.4178 1.4054 1.0946 1.4126 1.094 1.0944 1.5046 1.4193 1.4213 1.409 1.0948 1.4115 1.0969 1.4151 1.0953 1.4143 1.0952 1.0955 1.1004 1.102 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 7 10 8 8 15 7 7 9 1 1 6 5 5 9 6 6 8 2 2 7 6 6 14 1 1 3 10 10 14 11 11 13 4 4 5 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 33 33 34 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 22 15 26 26 9 11 11 6 10 10 9 12 12 8 23 23 7 13 13 14 24 24 3 8 8 14 25 25 13 27 27 5 16 16 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 33 34 35 34 35 35 122.6709 122.8399 127.131 113.0454 119.8116 118.9418 119.1812 121.8769 119.7384 118.662 121.5995 127.2022 111.7492 121.0486 120.7005 120.1097 119.1897 128.2132 114.2404 117.5464 119.6308 119.157 121.2123 118.7374 116.8994 124.3631 121.4646 117.1584 121.3769 120.5774 120.2053 119.2173 121.9 122.0354 116.0626 116.7596 124.0629 119.1708 120.5281 117.9893 121.4822 120.2209 121.5631 118.1923 120.0581 119.8801 120.0618 120.2217 119.7049 120.0721 119.7951 120.1899 120.0139 103.7844 111.3359 111.3068 110.5056 110.4677 109.3516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 12 12 7 7 22 22 10 10 10 15 15 26 26 8 8 26 26 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 5 5 12 12 5 5 9 9 2 2 7 7 6 6 24 24 10 10 25 25 4 4 5 5 15 15 18 18 15 15 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 12 12 10 10 22 22 22 8 8 8 8 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 10 3 8 7 13 33 34 35 9 12 9 12 4 16 4 16 1 10 1 10 8 23 8 23 14 24 14 24 2 13 2 13 6 23 6 23 1 3 1 3 14 25 14 25 13 27 13 27 11 27 11 27 17 18 17 18 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 0.0311 179.9606 -179.9255 0.0919 0.3326 -179.6865 -179.9386 -61.0535 61.2355 0.448 -179.538 -178.2769 1.7371 -2.5043 178.0074 176.1433 -3.3449 -0.0559 -179.9832 179.8347 -0.0926 -0.0504 179.8656 -179.9379 -0.0219 0.0039 -179.9704 179.8912 -0.0831 0.1694 -179.8109 -179.9026 0.1171 -179.8052 0.278 0.1796 -179.7372 179.7888 -0.1927 -0.1982 179.8203 179.9609 -0.0277 -0.056 179.9554 0.056 -179.9693 -179.9702 0.0045 -0.0296 179.9955 179.9585 -0.0164 -12.3804 166.6684 167.1071 -13.8441 179.8866 0.1206 0.7891 -178.977 -179.6869 -1.4895 -0.6597 177.5378 -0.3024 179.7317 179.4553 -0.5106 0.0459 179.6287 -178.2115 1.3713 -0.3202 -179.9339 179.6456 0.032 0.4478 -179.9379 -179.1334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891564 0.000000 2.190319 4.905416 0.000000 5.289012 7.725643 5.015881 0.000000 3.711978 6.519624 2.812853 2.301185 0.000000 2.444859 3.757367 4.045700 4.190116 3.779776 0.000000 1.391911 2.500582 3.472076 5.228645 4.221215 1.406442 0.000000 2.475040 5.164421 2.423458 2.865576 1.420212 2.431839 2.808050 0.000000 2.839661 4.958880 3.609447 2.793176 2.472768 1.450265 2.459105 1.356423 0.000000 2.397314 1.368003 4.586499 6.565735 5.637696 2.460389 1.418454 4.226317 3.772730 0.000000 3.714582 4.182307 5.451728 4.849390 4.974978 1.409500 2.424882 3.729103 2.504958 2.820972 0.000000 1.399003 4.290546 1.207541 4.324048 2.429988 2.843768 2.423728 1.487424 2.473118 3.694009 4.252216 0.000000 3.678804 2.318316 5.854120 6.981266 6.480014 2.821292 2.428055 5.067044 4.271078 1.402665 2.431213 4.850442 0.000000 4.177425 3.620381 6.201051 6.236140 6.193729 2.426722 2.786284 4.858402 3.769702 2.427577 1.391686 5.061747 1.400214 0.000000 4.967698 7.655813 4.224464 1.214822 1.413904 4.463705 5.230092 2.508110 3.016544 6.635961 5.403458 3.782247 7.278697 6.743169 0.000000 6.140085 8.940695 4.951099 2.406713 2.429533 5.926396 6.587993 3.789671 4.488854 8.005357 6.899317 4.827373 8.727088 8.234213 1.496478 0.000000 7.153340 9.913468 5.986008 3.051828 3.516983 6.813307 7.546492 4.805486 5.383853 8.949306 7.688727 5.867390 9.608673 9.040301 2.491160 1.401455 0.000000 6.532445 9.371476 5.078848 3.489742 3.032740 6.636419 7.141695 4.391780 5.257402 8.543633 7.693077 5.181553 9.365914 8.981616 2.521149 1.401159 2.433911 0.000000 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2.180598 12.275682 7.084970 9.419189 13.007521 6.003600 11.900518 2.526436 5.019257 0.000000 8.074436 11.016725 6.030982 5.849299 4.998457 8.772319 9.021843 6.336401 7.471546 10.388078 9.972162 6.677539 11.388102 11.205350 4.753369 3.446214 3.918788 2.173438 3.441350 1.095189 2.179903 10.430585 7.508781 10.015594 12.417890 4.389907 12.135641 5.013120 2.472559 4.347980 0.000000 9.749601 12.708925 7.956190 6.161232 6.228914 9.920834 10.469543 7.633321 8.500635 11.887163 10.923616 8.345825 12.700416 12.268497 5.436615 3.934322 3.439766 3.441693 2.182204 2.179574 1.095547 12.322266 8.223493 10.724727 13.777413 5.954756 13.079004 4.358473 4.328807 2.514692 2.511102 0.000000 3.876329 2.041789 5.376868 9.191404 7.501113 5.533188 4.120907 6.337207 6.495035 3.351934 6.204284 5.124028 4.392164 5.723137 8.812294 9.925491 11.222995 9.915770 12.358235 11.187318 12.345322 1.100427 7.548537 7.295436 4.358660 7.429449 6.557713 11.398043 9.056146 13.344624 11.363017 13.322651 0.000000 2.545115 2.140675 3.919404 7.770433 6.012443 4.475085 3.096365 4.910947 5.217617 2.862801 5.394440 3.670161 4.161339 5.258367 7.331728 8.412419 9.688522 8.431244 10.809763 9.701855 10.818708 1.102033 6.286635 6.432655 4.513857 5.917431 6.233190 9.875914 7.623969 11.784052 9.925841 11.797993 1.809706 0.000000 2.560492 2.140452 3.939333 7.782400 6.022344 4.478415 3.102111 4.920884 5.223730 2.863609 5.394382 3.685706 4.158547 5.256016 7.337143 8.409242 9.735945 8.362769 10.849650 9.639026 10.809775 1.102210 6.292042 6.432400 4.508954 5.938140 6.229467 9.961467 7.487289 11.853312 9.820226 11.787662 1.809436 1.798427 0.000000 0.7725608 0.1200375 0.1041666 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= 231 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10262 LenP2D= 32713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 230 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1009.56862192359 -1009.36827230800 0.200349615583 -1009.84549979229 -0.477227484288 -1009.90078543751 -0.055285645215 -1009.95974224446 -0.058956806957 -1009.97024117395 -0.010498929485 -1009.97240834437 -0.002167170418 -1009.97255148548 -0.000143141116 -1009.97258186873 -0.000030383249 -1009.97258538284 -0.000003514108 -1009.97266264734 -0.000077264500 -1009.97266279316 -0.000000145820 -1009.97266289340 -0.000000100240 -1009.97266300948 -0.000000116074 -1009.97266301850 -0.000000009029 -1009.97266301924 -0.000000000736 -1009.97266301935 -0.000000000112 -1009.97266301931 0.000000000039 -1009.97266301929 0.000000000027 -1009.97266302 19 1.006285092751e+03 -5.631826256549e+03 1.978258929346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59714286e-01 4.78126056e-02 -1.51583857e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 6 6 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 1 -0.002859519 -0.013311770 0.003375097 0.006012214 0.002071476 -0.000712230 -0.042987036 0.061467013 -0.013892011 0.012191098 -0.070555384 0.013333746 0.006715536 0.001198856 0.001466252 -0.010886000 -0.002009719 0.000799833 0.020333559 0.000290668 -0.000694910 -0.017207207 0.025011488 -0.005142193 0.015028442 -0.028102566 0.006569018 0.001021089 -0.010470663 0.002607145 -0.006002633 -0.007429491 0.002062412 0.014309077 -0.044758876 0.010547539 0.001403598 -0.005747446 0.001382064 0.007618299 -0.010250076 0.002332858 -0.006738692 0.069760189 -0.014960614 0.009406036 -0.004599375 -0.000837792 -0.000511493 -0.008290639 -0.004330633 0.005346190 0.006114222 0.003678124 -0.005718914 -0.005690245 -0.007010981 -0.004034193 0.008152519 0.006130878 -0.010880156 0.004512414 0.000105509 0.013160141 0.010964093 -0.003130174 0.001917928 0.007032969 -0.001796636 -0.002797869 -0.002725304 0.000749759 0.002017420 0.001867347 -0.000523091 0.000607261 -0.002601999 0.000478638 0.000930422 -0.002301371 0.000542834 0.001450575 -0.001860973 -0.000877396 0.002747510 0.001491113 0.002431399 -0.002494585 -0.001501002 -0.002556808 -0.001311212 0.002778244 0.002458006 -0.003504678 0.001194545 -0.000093702 -0.001164715 0.007504412 -0.001850566 -0.001616519 0.005064675 -0.002523744 -0.001500975 0.005730655 -0.000117629 0.070555384 0.014823565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.99532519110 -1009.99534554829 -0.000020357185 -1009.99534557199 -0.000000023702 -1009.99534558569 -0.000000013697 -1009.99534563316 -0.000000047473 -1009.99534563524 -0.000000002080 -1009.99534563538 -0.000000000142 -1009.99534563537 0.000000000006 -1009.99534563537 0.000000000002 -1009.99534564 9 1.005196726356e+03 -5.592901942488e+03 1.959474969161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V -18.842595 -18.802109 -18.773758 -18.751620 -14.058067 -10.049802 -10.021724 -9.991817 -9.986895 -9.982088 -9.947892 -9.943523 -9.935859 -9.935840 -9.930150 -9.925137 -9.924357 -9.921677 -9.921361 -9.919749 -9.919430 -9.918894 -1.038092 -0.976972 -0.967392 -0.959535 -0.879041 -0.801698 -0.794728 -0.755696 -0.712588 -0.703613 -0.694420 -0.691589 -0.648389 -0.626306 -0.605010 -0.582779 -0.565758 -0.561219 -0.548361 -0.522625 -0.508391 -0.487811 -0.471833 -0.461233 -0.442991 -0.439254 -0.433227 -0.419177 -0.415787 -0.410807 -0.401533 -0.400823 -0.392676 -0.389565 -0.388870 -0.379442 -0.366631 -0.360469 -0.358108 -0.342097 -0.340141 -0.328513 -0.321263 -0.320382 -0.315605 -0.309880 -0.287186 -0.286141 -0.254900 -0.250713 -0.245192 -0.241572 -0.220957 -0.209290 -0.198254 -0.108344 -0.083698 -0.054119 -0.049700 -0.036585 -0.004094 0.016766 0.040669 0.049095 0.065332 0.091898 0.094070 0.099672 0.105743 0.107381 0.119176 0.119918 0.126264 0.131327 0.140408 0.144676 0.149124 0.160596 0.165719 0.178262 0.180201 0.183668 0.192198 0.197488 0.203756 0.206996 0.216409 0.220710 0.225759 0.235411 0.238010 0.241019 0.249689 0.257098 0.259171 0.266714 0.268786 0.269696 0.276865 0.283058 0.287924 0.303835 0.311168 0.315688 0.318717 0.323294 0.333400 0.341624 0.345434 0.347235 0.348836 0.351635 0.356161 0.362273 0.364715 0.367564 0.378181 0.381676 0.384677 0.387564 0.389492 0.396280 0.400003 0.412307 0.413143 0.418214 0.424256 0.437718 0.443621 0.447066 0.461287 0.463838 0.475235 0.483278 0.500182 0.503772 0.514913 0.526500 0.530712 0.538028 0.560120 0.574876 0.592499 0.605977 0.609908 0.611483 0.614305 0.646515 0.654908 0.659932 0.675850 0.686414 0.699471 0.710982 0.711848 0.758221 0.780655 0.784984 0.793215 0.801242 0.827086 0.837779 0.856503 0.864245 0.878487 0.895088 0.902596 0.906160 0.920358 0.941809 0.952627 0.957991 0.971102 0.979838 0.987277 1.015781 1.030154 1.042978 1.065258 1.068415 1.070887 1.102247 1.118372 1.119528 1.139771 1.146626 1.156012 1.174040 1.194789 1.215760 1.241061 1.280906 1.290472 1.325085 1.387338 1.430069 1.448592 1.472377 1.699945 1.712153 1.734227 1.768788 22.231584 22.299132 22.448972 22.486325 22.513803 22.529975 22.538480 22.544461 22.577428 22.591563 22.637994 22.653859 22.662864 22.663907 22.729636 22.759532 22.770119 31.498481 41.507221 41.540138 41.550947 41.552294 29.114631 29.116565 29.117065 29.117329 22.043891 15.955738 15.956922 15.954306 15.956014 15.954987 15.958317 15.953013 15.952787 15.953777 15.954777 15.956016 15.955765 15.955652 15.955455 15.954459 15.954491 15.954498 2.499481 2.536733 2.453487 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H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.85932 0.94657 0.89852 1.05687 1.14950 1.23424 0.20732 0.31596 0.45892 1.13230 0.85940 0.94297 0.89782 1.16426 0.96396 1.30602 0.38446 0.14908 0.47448 1.13253 0.85915 0.97383 0.87177 1.23713 1.09457 1.04292 0.39948 0.25082 0.38448 1.13251 0.85920 0.97113 0.86842 1.31510 1.03977 1.02345 0.44707 0.23014 0.38750 1.15911 0.83110 0.82168 0.75885 0.96188 1.01825 1.14873 0.13263 0.17301 0.46082 1.17430 0.81387 0.75288 0.42461 0.91510 0.91468 0.80026 -0.19673 -0.27778 0.22418 1.17434 0.81381 0.75915 0.37935 0.89463 0.78781 0.87550 -0.00312 0.05113 0.22443 1.17429 0.81410 0.75811 0.33146 0.82397 0.93371 0.84414 -0.07790 -0.07486 0.22280 1.17435 0.81390 0.75196 0.58790 0.92403 0.95521 0.74132 0.01950 0.18483 0.21521 1.17440 0.81394 0.77040 0.30453 0.87963 0.84245 0.82462 0.03319 -0.07104 0.20052 1.17434 0.81406 0.74813 0.57251 0.92559 0.91880 0.77949 0.11323 0.14565 0.24757 1.17451 0.81387 0.79254 0.24650 0.78694 0.91055 0.77615 0.16265 0.10066 0.17038 1.17435 0.81408 0.75130 0.56645 0.94682 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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 O O O O N C C 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 H -0.259524 -0.274770 -0.246667 -0.274302 -0.466071 0.454646 0.042986 0.250170 -0.368204 0.227359 -0.439365 0.065243 -0.350290 -0.222411 0.139835 0.254687 -0.333653 -0.338126 -0.225603 -0.243217 -0.224500 -0.492897 0.325118 0.247448 0.259924 0.353385 0.234997 0.275752 0.216978 0.234706 0.233934 0.235294 0.229721 0.239351 0.238066 0.00000 -3.84515303e-01 9.08035661e-02 2.98036061e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9773 0.2308 0.0758 1.0071 -100.6186 -122.4789 -131.4737 -7.0797 0.7047 1.4496 17.5718 -4.2885 -13.2833 -7.0797 0.7047 1.4496 -161.8953 19.8689 30.7910 21.9971 28.9435 5.0527 2.1260 19.2733 15.1259 -12.6863 -9752.2312 -1716.6548 -169.7965 76.1879 113.1565 87.8655 46.5137 77.5846 40.4637 -1778.4357 -2037.4446 -345.4855 25.6536 25.2194 84.5934 0 -1009.9953456 5.305E-9 1.17E-5 13.06418,-3.1883834,-9.8757965,-5.2635469,0.523916,1.0777317 C01 [X(C17H13N1O4)] -0.3845153 0.0908036 0.0298036 @ 0.000007322 -0.000014359 -0.000002735 0.000001718 -0.000007860 -0.000030925 0.000008910 -0.000026325 -0.000001374 0.000010628 -0.000037846 0.000002817 -0.000011437 0.000002055 -0.000005530 0.000006465 -0.000002330 0.000003511 -0.000003357 0.000001487 -0.000005189 0.000015146 -0.000016542 0.000015189 -0.000005768 -0.000004632 -0.000002051 -0.000004188 0.000001288 0.000022153 -0.000003391 -0.000000568 0.000005172 -0.000013274 0.000048656 -0.000014552 0.000004768 -0.000003910 0.000009446 0.000000889 -0.000003762 0.000005511 -0.000019540 0.000039334 0.000003904 0.000014571 -0.000008133 -0.000001684 0.000006622 -0.000000859 0.000006133 -0.000030850 0.000023288 -0.000004187 -0.000010999 0.000014676 -0.000002330 0.000030884 0.000010438 -0.000001700 -0.000007072 -0.000014549 -0.000006376 -0.000004250 0.000001239 0.000003542 -0.000002878 0.000003149 0.000002612 -0.000003586 -0.000001186 0.000008148 -0.000000930 -0.000002932 0.000005028 0.000011221 -0.000001459 -0.000005815 -0.000002328 -0.000002899 0.000008811 -0.000000067 0.000000573 0.000000378 0.000000178 0.000000263 -0.000002217 -0.000000971 0.000002018 0.000003056 -0.000003284 0.000003864 -0.000008816 0.000000065 0.000005758 -0.000003687 0.000002726 -0.000002183 -0.000001412 0.000005576 -0.000005087 -0.000004164 0.000000480 -0.000000665 -0.000000668 282.1861999999998 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251702 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-533.inp" -scrdir="/scratch/" chk=000251702-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 000251702 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 16 16 16 16 14 12 12 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 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000059 0.000019 0.084843 0.021003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.2348866559 246 580 246 77 77 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966323 0.000000 2.297379 5.089241 0.000000 5.335805 7.864520 4.991895 0.000000 3.677656 6.565770 2.719311 2.333404 0.000000 2.458052 3.812555 4.140354 4.291261 3.798925 0.000000 1.413964 2.532940 3.602431 5.337105 4.243146 1.428093 0.000000 2.460890 5.229624 2.418677 2.918017 1.406123 2.461169 2.845485 0.000000 2.829775 5.008326 3.654096 2.891914 2.500219 1.446604 2.476199 1.385151 0.000000 2.440316 1.392382 4.736893 6.685257 5.663714 2.488937 1.423184 4.268354 3.794741 0.000000 3.750971 4.252554 5.561979 4.958974 5.005331 1.422608 2.458532 3.767623 2.508001 2.867592 0.000000 1.411778 4.377900 1.256571 4.354550 2.385934 2.884912 2.479427 1.475710 2.490962 3.756596 4.307154 0.000000 3.720235 2.360047 5.998070 7.091903 6.500122 2.827445 2.429373 5.099963 4.273559 1.417781 2.447559 4.908356 0.000000 4.227835 3.682201 6.340457 6.358573 6.231383 2.444597 2.813875 4.905645 3.782244 2.469076 1.405427 5.129996 1.412606 0.000000 4.946921 7.730071 4.102489 1.271871 1.396431 4.527202 5.284500 2.509534 3.086597 6.698683 5.488444 3.739917 7.344668 6.835022 0.000000 6.134508 9.023706 4.821150 2.431360 2.461693 6.001096 6.655090 3.815542 4.571317 8.077929 6.992272 4.803146 8.802426 8.334455 1.504570 0.000000 7.386959 10.208858 6.204009 2.835835 3.725706 6.943816 7.766144 4.983173 5.498658 9.177180 7.759713 6.105307 9.770304 9.147277 2.490216 1.419318 0.000000 6.329665 9.288975 4.584759 3.724477 2.929859 6.707949 7.107736 4.317261 5.358042 8.512310 7.854190 4.926619 9.408372 9.124276 2.584425 1.421286 2.449693 0.000000 8.579741 11.462336 7.163557 4.241528 4.907300 8.309193 9.065573 6.241944 6.863276 10.485047 9.160288 7.241314 11.133452 10.543932 3.801167 2.455898 1.409007 2.827977 0.000000 7.690627 10.653793 5.820264 4.880567 4.335460 8.114824 8.510454 5.726061 6.752556 9.910600 9.241960 6.281836 10.819297 10.525711 3.863799 2.455998 2.823645 1.411504 2.447816 0.000000 8.715693 11.666852 7.003344 5.091468 5.155183 8.828145 9.397749 6.556673 7.406004 10.817766 9.828607 7.319771 11.612690 11.173010 4.341261 2.838776 2.446484 2.449945 1.415122 1.414297 0.000000 2.780235 1.477547 4.416976 8.091004 6.423922 4.501802 3.076487 5.240607 5.407405 2.520557 5.286905 4.058272 3.758568 4.980202 7.722665 8.860286 10.144937 8.903559 11.298982 10.201774 11.327908 0.000000 3.921991 5.974201 4.551706 2.203747 2.773027 2.207014 3.468254 2.141805 1.092237 4.688274 2.758391 3.477859 4.930448 4.155367 2.828418 4.319369 5.005607 5.341475 6.408238 6.674817 7.132877 6.468971 0.000000 4.631010 5.346792 6.197071 4.598777 5.156589 2.177022 3.447677 4.111974 2.733482 3.962181 1.094636 4.949282 3.446103 2.183556 5.357488 6.842604 7.430635 7.856703 8.837956 9.200222 9.639259 6.364729 2.529794 0.000000 4.586065 2.506361 6.883430 8.182376 7.565335 3.921232 3.410025 6.161044 5.367076 2.150064 3.445458 5.862046 1.093963 2.191215 8.435021 9.887753 10.863740 10.465839 12.225569 11.875563 12.691722 3.983435 6.013193 4.361861 0.000000 3.801510 6.766755 2.212787 3.244979 1.026683 4.496583 4.662313 2.039980 3.345493 6.042538 5.801456 2.393299 7.036617 6.938780 2.104665 2.609679 3.995720 2.550935 4.970215 3.906136 4.937336 6.397344 3.764205 6.063670 8.063578 0.000000 5.322120 4.528584 7.423657 7.040873 7.166173 3.440253 3.908179 5.886785 4.675867 3.450280 2.172726 6.203742 2.168540 1.094446 7.648948 9.152850 9.865857 10.024457 11.272428 11.413096 11.985106 5.910013 4.870704 2.523313 2.516509 7.926600 0.000000 7.526859 10.213454 6.651367 2.461922 4.006083 6.728046 7.710339 5.073796 5.314930 9.085410 7.368877 6.353625 9.529428 8.771320 2.637567 2.161333 1.094751 3.430562 2.189722 3.918051 3.448510 10.304336 4.637667 6.906728 10.618974 4.507785 9.398119 0.000000 5.632389 8.580601 3.714290 4.101105 2.661570 6.357476 6.556382 3.917780 5.122634 7.921344 7.608848 4.235517 8.926013 8.793401 2.855357 2.203458 3.456146 1.096873 3.924062 2.158321 3.430415 8.078697 5.323180 7.758822 9.950139 1.979113 9.754128 4.350399 0.000000 9.533554 12.374522 8.206291 4.885523 5.862804 9.090153 9.936102 7.149662 7.649055 11.345723 9.838025 8.223894 11.914136 11.236301 4.663212 3.446379 2.173144 3.923242 1.095267 3.441254 2.180599 12.275682 7.084970 9.419188 13.007521 6.003601 11.900518 2.526436 5.019257 0.000000 8.074436 11.016725 6.030981 5.849298 4.998456 8.772319 9.021843 6.336401 7.471545 10.388077 9.972162 6.677539 11.388101 11.205350 4.753369 3.446214 3.918787 2.173438 3.441350 1.095189 2.179902 10.430585 7.508781 10.015594 12.417890 4.389908 12.135641 5.013120 2.472559 4.347981 0.000000 9.749601 12.708925 7.956189 6.161232 6.228914 9.920835 10.469544 7.633321 8.500635 11.887163 10.923616 8.345825 12.700416 12.268497 5.436616 3.934322 3.439766 3.441693 2.182204 2.179574 1.095548 12.322266 8.223494 10.724727 13.777413 5.954756 13.079004 4.358473 4.328807 2.514693 2.511102 0.000000 3.876329 2.041788 5.376868 9.191404 7.501113 5.533188 4.120906 6.337207 6.495034 3.351934 6.204284 5.124029 4.392163 5.723137 8.812294 9.925491 11.222994 9.915769 12.358235 11.187318 12.345321 1.100427 7.548537 7.295436 4.358660 7.429449 6.557713 11.398043 9.056146 13.344623 11.363017 13.322651 0.000000 2.545116 2.140674 3.919405 7.770434 6.012444 4.475085 3.096365 4.910947 5.217617 2.862801 5.394441 3.670161 4.161339 5.258367 7.331728 8.412419 9.688523 8.431244 10.809764 9.701855 10.818708 1.102033 6.286635 6.432655 4.513857 5.917431 6.233190 9.875914 7.623970 11.784053 9.925841 11.797993 1.809706 0.000000 2.560492 2.140451 3.939333 7.782400 6.022345 4.478416 3.102110 4.920884 5.223730 2.863609 5.394383 3.685706 4.158547 5.256016 7.337142 8.409243 9.735945 8.362769 10.849650 9.639026 10.809774 1.102209 6.292043 6.432400 4.508954 5.938140 6.229467 9.961467 7.487289 11.853312 9.820226 11.787662 1.809435 1.798427 0.000000 C17H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,21,19,20,14,17,18,11,13,9,16,6,8,10,7,15,12,5,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s6s8;s2s7;s6;s1s3s8;s10;s11s13;s4s5;s15;s16;s16;s17;s18;s19s20;s2;s9;s11;s13;s5;s14;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7725607 0.1200375 0.1041666 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= 12561 NPrTT= 65481 LenC2= 10262 LenP2D= 32713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 231 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1009.60146916534 -1009.30605287583 0.295416289508 -1009.85830300959 -0.552250133761 -1009.91156473231 -0.053261722722 -1009.97830194464 -0.066737212326 -1009.99243843304 -0.014136488396 -1009.99497008217 -0.002531649132 -1009.99526174403 -0.000291661857 -1009.99530662810 -0.000044884075 -1009.99531295144 -0.000006323335 -1009.99531999656 -0.000007045122 -1009.99532020431 -0.000000207748 -1009.99532028872 -0.000000084410 -1009.99532049684 -0.000000208123 -1009.99532050911 -0.000000012273 -1009.99532051175 -0.000000002634 -1009.99532051186 -0.000000000110 -1009.99532051189 -0.000000000039 -1009.99532051189 0.000000000006 -1009.99532051 19 1.005196814974e+03 -5.592902026602e+03 1.959475004460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062854. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.09D+03 2.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.73D+02 4.48D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.37D+00 9.21D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.47D-04 2.35D-03. 90 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.23D-07 3.93D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.49D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.31D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.182 28.035 228.865 -3.768 3.845 83.505 680.397 93.867 554.420 -11.117 9.063 127.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2824.300S Thu Feb 8 19:29:49 2018 -18.84260 -18.80211 -18.77376 -18.75162 -14.05807 -10.04980 -10.02172 -9.99182 -9.98690 -9.98209 -9.94789 -9.94352 -9.93586 -9.93584 -9.93015 -9.92513 -9.92435 -9.92167 -9.92136 -9.91975 -9.91943 -9.91889 -1.03809 -0.97697 -0.96739 -0.95954 -0.87904 -0.80170 -0.79473 -0.75570 -0.71259 -0.70361 -0.69442 -0.69159 -0.64839 -0.62631 -0.60501 -0.58278 -0.56576 -0.56122 -0.54836 -0.52262 -0.50839 -0.48781 -0.47183 -0.46123 -0.44299 -0.43926 -0.43323 -0.41917 -0.41579 -0.41081 -0.40153 -0.40082 -0.39267 -0.38957 -0.38887 -0.37944 -0.36663 -0.36047 -0.35811 -0.34209 -0.34014 -0.32851 -0.32126 -0.32038 -0.31560 -0.30988 -0.28719 -0.28614 -0.25490 -0.25071 -0.24519 -0.24157 -0.22096 -0.20929 -0.19825 -0.10834 -0.08370 -0.05412 -0.04970 -0.03659 -0.00409 0.01676 0.04067 0.04909 0.06533 0.09190 0.09407 0.09967 0.10574 0.10738 0.11918 0.11992 0.12626 0.13133 0.14041 0.14468 0.14913 0.16060 0.16572 0.17826 0.18019 0.18367 0.19220 0.19749 0.20374 0.20700 0.21641 0.22070 0.22576 0.23540 0.23801 0.24103 0.24969 0.25712 0.25917 0.26671 0.26877 0.26970 0.27687 0.28306 0.28795 0.30383 0.31117 0.31568 0.31871 0.32328 0.33339 0.34162 0.34542 0.34723 0.34882 0.35164 0.35615 0.36227 0.36471 0.36757 0.37819 0.38168 0.38465 0.38758 0.38950 0.39627 0.40000 0.41230 0.41313 0.41819 0.42425 0.43772 0.44361 0.44706 0.46128 0.46383 0.47522 0.48327 0.50018 0.50378 0.51492 0.52648 0.53069 0.53801 0.56012 0.57487 0.59249 0.60597 0.60990 0.61147 0.61430 0.64652 0.65490 0.65992 0.67584 0.68640 0.69947 0.71097 0.71185 0.75822 0.78065 0.78499 0.79321 0.80125 0.82709 0.83778 0.85649 0.86425 0.87849 0.89510 0.90260 0.90615 0.92036 0.94182 0.95264 0.95800 0.97112 0.97985 0.98729 1.01576 1.03015 1.04297 1.06525 1.06842 1.07088 1.10227 1.11837 1.11950 1.13977 1.14661 1.15602 1.17405 1.19479 1.21577 1.24106 1.28092 1.29047 1.32508 1.38735 1.43005 1.44858 1.47238 1.69994 1.71217 1.73422 1.76878 22.23158 22.29913 22.44897 22.48633 22.51380 22.52997 22.53848 22.54446 22.57743 22.59156 22.63799 22.65386 22.66286 22.66391 22.72963 22.75954 22.77012 31.49848 41.50722 41.54014 41.55095 41.55229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N C C 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 H -0.259478 -0.274748 -0.246636 -0.274334 -0.466110 0.454679 0.042966 0.250291 -0.368351 0.227290 -0.439350 0.065155 -0.350273 -0.222368 0.139875 0.254786 -0.333695 -0.338160 -0.225610 -0.243243 -0.224494 -0.492865 0.325127 0.247448 0.259919 0.353393 0.234989 0.275764 0.216987 0.234710 0.233936 0.235287 0.229713 0.239341 0.238057 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 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.259478 -0.274748 -0.246636 -0.274334 -0.112717 0.454679 0.042966 0.250291 -0.043224 0.227290 -0.191902 0.065155 -0.090354 0.012621 0.139875 0.254786 -0.057931 -0.121173 0.009099 -0.009307 0.010793 0.214245 0.00000 -3.86590764e-01 -8.19501245e-02 -2.89352898e-02 3.89182175e+02 2.80350280e+01 2.28864656e+02 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