Gaussian 09 GINC-KIMIK2022 CBGUSER 000266387 EM64L-G09RevD.01 4-Mar-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 256.1720999999999 0 1 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-530.inp" -scrdir="/scratch/" chk=000266387.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 000266387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 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 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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 9 5 5 6 7 23 20 7 8 21 9 22 11 12 10 15 16 13 24 14 25 17 28 17 29 18 26 19 27 30 20 31 20 32 1.2113 1.2193 1.2189 1.4902 1.4906 1.0272 1.4867 1.5382 1.491 1.1051 1.5027 1.1047 1.4048 1.4015 1.5009 1.4021 1.4025 1.3966 1.088 1.398 1.0928 1.3994 1.089 1.3979 1.0894 1.3959 1.093 1.3962 1.0948 1.0887 1.4022 1.0962 1.4015 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 3 4 4 7 7 8 4 4 6 6 9 6 6 11 1 1 7 9 9 15 8 8 13 8 8 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 5 5 18 4 4 5 5 5 6 6 6 6 6 7 7 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 23 23 3 20 20 8 21 8 21 21 9 22 9 22 22 11 12 12 7 10 10 15 16 16 13 24 24 14 25 25 17 28 28 17 29 29 18 26 26 19 27 27 14 30 30 20 31 31 20 32 32 18 19 19 115.0382 114.3841 125.154 117.3904 117.4556 118.4814 118.9511 119.3447 118.0287 113.0438 120.2927 114.0977 118.4641 119.3232 114.5803 118.4059 121.6243 119.9698 121.8632 122.0091 116.1259 120.9022 118.4907 120.5976 119.8412 120.3828 119.7756 119.8508 119.7736 120.3756 120.1873 119.8832 119.9293 120.2212 119.7503 120.0285 119.8628 120.5032 119.6332 119.9966 119.7222 120.2789 119.9295 119.9974 120.073 119.045 121.0024 119.9525 118.9006 121.0265 120.0724 119.1632 119.2431 121.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 23 2 2 3 3 8 8 21 21 4 4 7 7 21 21 4 4 6 6 22 22 6 6 12 12 6 6 11 11 1 1 7 7 9 9 16 16 9 9 15 15 8 8 24 24 8 8 25 25 11 11 28 28 12 12 29 29 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 32 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 7 7 20 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 9 22 18 19 18 19 9 22 9 22 11 12 11 12 11 12 1 10 1 10 1 10 13 24 13 24 14 25 14 25 15 16 15 16 18 26 18 26 19 27 19 27 17 28 17 28 17 29 17 29 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 5 19 5 19 5 18 5 18 -145.5143 -1.5102 0.3841 142.4787 0.8089 -179.0411 -179.1712 0.9788 142.4683 -5.4432 -1.4337 -149.3452 -172.4627 7.5884 -104.0709 75.9801 41.5155 -138.4335 -7.2922 172.2349 61.4021 -119.0709 -149.2163 30.3107 179.9702 -0.271 -0.08 179.6788 179.8636 -0.0603 -0.0846 179.9916 -144.7614 34.1255 35.7123 -145.4008 179.2003 -0.4816 0.3368 -179.345 -179.5792 -0.1323 -0.6888 178.7582 0.1439 179.9832 -179.6163 0.2229 0.1861 -179.8045 -179.8905 0.1189 -0.043 179.8552 -179.8822 0.0161 -0.1227 179.9791 179.8679 -0.0303 0.2133 -179.8842 179.8979 -0.1996 0.4775 -179.7651 -178.9663 0.791 179.7303 -0.4233 -0.1732 179.6732 179.9227 0.0765 0.1631 -179.6831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8850 LenP2D= 28731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.69D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00388 0.00548 0.00739 0.01582 0.01626 0.01772 0.02040 0.02046 0.02059 0.02073 0.02080 0.02087 0.02095 0.02102 0.02104 0.02106 0.02110 0.02112 0.02115 0.02118 0.02141 0.02211 0.02464 0.03124 0.03337 0.04032 0.05224 0.09355 0.10940 0.11453 0.14597 0.15885 0.15943 0.15991 0.16000 0.16000 0.16001 0.16002 0.16051 0.16168 0.17695 0.18933 0.21892 0.22002 0.22035 0.22203 0.23045 0.23521 0.24176 0.24892 0.24998 0.25002 0.25021 0.25392 0.26871 0.27579 0.29098 0.30477 0.31693 0.32580 0.33017 0.33137 0.33543 0.34100 0.34108 0.34262 0.34279 0.34504 0.34883 0.34929 0.34954 0.35018 0.35973 0.41527 0.41558 0.41713 0.42069 0.43177 0.45085 0.45386 0.45544 0.45658 0.45792 0.45940 0.46770 0.49153 0.75041 0.95781 0.97213 RFO step: Lambda=-2.02689061D-08. 1 2 0.00090596 0.00000039 0.00000024 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.40884 2.43886 2.43811 2.82733 2.84598 1.96929 2.81249 2.95749 2.82293 2.07828 2.82572 2.06498 2.68184 2.68102 2.83797 2.68647 2.68684 2.66829 2.07362 2.66672 2.07012 2.67303 2.07044 2.67520 2.07066 2.65993 2.06756 2.65525 2.06794 2.07052 2.66701 2.06525 2.67018 2.06530 1.92890 1.89511 2.16883 2.05743 2.05692 2.07479 2.04439 2.10146 1.97955 2.02487 2.05406 1.99873 2.02905 2.03737 2.07766 2.08601 2.11310 2.08396 2.08356 2.10657 2.09304 2.13701 2.05988 2.08607 2.10085 2.08994 2.09238 2.09683 2.06812 2.11780 2.09500 2.09318 2.09500 2.09941 2.09148 2.09227 2.10275 2.10445 2.07579 2.10678 2.06275 2.11364 2.09030 2.09579 2.09707 2.06930 2.12889 2.08500 2.06656 2.13053 2.08610 2.07280 2.07550 2.13488 -2.60073 -0.02242 0.02047 2.59209 -0.00414 3.14024 3.13736 -0.00145 2.52796 -0.06744 0.01573 -2.57967 3.00418 -0.15432 -2.07704 1.04765 0.41976 -2.73875 -0.20615 2.94026 0.94947 -2.18731 -2.75148 0.39493 3.12151 -0.02348 -0.00345 3.13474 -3.12280 0.04988 0.00190 -3.10861 -2.93131 0.18731 0.20540 -2.95916 3.11953 -0.00055 0.00124 -3.11884 -3.12610 0.01082 -0.00679 3.13014 0.00006 3.13798 -3.13813 -0.00022 0.00304 -3.13160 3.11265 -0.02199 0.00489 3.13901 -3.13303 0.00110 -0.00645 -3.14057 3.12819 -0.00593 0.00591 -3.13571 3.12634 -0.01528 0.00491 -3.13744 -3.13188 0.00895 3.13655 -0.00792 -0.00502 3.13369 3.14124 0.00253 0.00039 -3.13832 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00010 0.00009 0.00005 0.00009 0.00006 0.00005 0.00008 0.00008 0.00005 0.00006 -0.00001 -0.00001 0.00062 0.00065 0.00061 0.00064 0.00066 0.00069 -0.00001 0.00002 -0.00007 -0.00004 -0.00006 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00010 0.00000 -0.00007 -0.00011 -0.00004 -0.00014 -0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 0.00006 -0.00008 0.00003 0.00005 0.00002 0.00005 0.00002 -0.00009 0.00000 -0.00004 0.00011 -0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00004 -0.00010 0.00007 0.00020 0.00003 0.00004 -0.00004 0.00001 -0.00014 -0.00008 0.00002 0.00012 0.00014 0.00023 0.00016 0.00013 0.00016 0.00013 0.00001 -0.00002 0.00029 0.00035 0.00030 0.00036 0.00023 0.00029 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 -0.00002 0.00001 0.00075 0.00055 0.00069 0.00049 -0.00013 -0.00006 0.00009 0.00015 0.00002 0.00012 -0.00018 -0.00008 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00016 0.00007 0.00006 -0.00003 0.00001 -0.00005 -0.00001 -0.00006 -0.00010 -0.00004 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00021 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00004 0.00000 -0.00006 0.00011 -0.00011 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00010 0.00005 -0.00008 0.00016 -0.00007 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00008 -0.00002 -0.00006 0.00007 0.00006 -0.00013 0.00017 0.00029 0.00008 0.00012 0.00001 0.00006 -0.00005 0.00000 0.00008 0.00018 0.00012 0.00023 0.00077 0.00078 0.00077 0.00077 0.00067 0.00067 0.00028 0.00037 0.00023 0.00032 0.00016 0.00025 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00006 -0.00002 -0.00006 0.00064 0.00051 0.00055 0.00042 -0.00006 0.00000 0.00008 0.00014 -0.00002 0.00006 -0.00015 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00005 -0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00012 0.00005 0.00004 -0.00003 0.00000 -0.00005 0.00001 -0.00005 -0.00008 -0.00002 -0.00001 0.00004 2.40886 2.43887 2.43812 2.82733 2.84596 1.96929 2.81228 2.95749 2.82293 2.07828 2.82576 2.06498 2.68184 2.68102 2.83791 2.68649 2.68683 2.66829 2.07362 2.66672 2.07012 2.67303 2.07044 2.67520 2.07066 2.65990 2.06756 2.65523 2.06794 2.07052 2.66707 2.06525 2.67022 2.06530 1.92884 1.89522 2.16873 2.05748 2.05698 2.07478 2.04440 2.10147 1.97945 2.02492 2.05398 1.99889 2.02898 2.03743 2.07762 2.08599 2.11311 2.08396 2.08353 2.10656 2.09309 2.13698 2.05993 2.08604 2.10085 2.08996 2.09237 2.09683 2.06810 2.11783 2.09500 2.09317 2.09500 2.09941 2.09148 2.09227 2.10275 2.10441 2.07583 2.10678 2.06275 2.11365 2.09029 2.09579 2.09707 2.06937 2.12889 2.08493 2.06665 2.13050 2.08603 2.07287 2.07556 2.13475 -2.60056 -0.02214 0.02055 2.59221 -0.00412 3.14030 3.13731 -0.00146 2.52804 -0.06726 0.01585 -2.57945 3.00496 -0.15354 -2.07627 1.04842 0.42043 -2.73807 -0.20587 2.94062 0.94970 -2.18699 -2.75131 0.39518 3.12153 -0.02344 -0.00344 3.13477 -3.12282 0.04981 0.00189 -3.10867 -2.93067 0.18781 0.20596 -2.95874 3.11947 -0.00055 0.00132 -3.11870 -3.12612 0.01089 -0.00694 3.13007 0.00008 3.13799 -3.13813 -0.00022 0.00303 -3.13159 3.11269 -0.02194 0.00484 3.13900 -3.13307 0.00110 -0.00640 -3.14056 3.12822 -0.00594 0.00593 -3.13569 3.12630 -0.01532 0.00504 -3.13739 -3.13184 0.00892 3.13655 -0.00797 -0.00501 3.13365 3.14116 0.00250 0.00038 -3.13828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002886 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031089e-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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 9 5 5 6 7 23 20 7 8 21 9 22 11 12 10 15 16 13 24 14 25 17 28 17 29 18 26 19 27 30 20 31 20 32 1.2747 1.2906 1.2902 1.4962 1.506 1.0421 1.4883 1.565 1.4938 1.0998 1.4953 1.0927 1.4192 1.4187 1.5018 1.4216 1.4218 1.412 1.0973 1.4112 1.0955 1.4145 1.0956 1.4157 1.0957 1.4076 1.0941 1.4051 1.0943 1.0957 1.4113 1.0929 1.413 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 2 2 3 4 4 7 7 8 4 4 6 6 9 6 6 11 1 1 7 9 9 15 8 8 13 8 8 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 5 5 18 4 4 5 5 5 6 6 6 6 6 7 7 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 23 23 3 20 20 8 21 8 21 21 9 22 9 22 22 11 12 12 7 10 10 15 16 16 13 24 24 14 25 25 17 28 28 17 29 29 18 26 26 19 27 27 14 30 30 20 31 31 20 32 32 18 19 19 110.5178 108.582 124.2651 117.8822 117.8527 118.8765 117.1349 120.4046 113.4197 116.0166 117.689 114.5187 116.2558 116.7328 119.0413 119.5193 121.0718 119.4019 119.3792 120.6976 119.9226 122.4416 118.0227 119.5228 120.3701 119.745 119.8847 120.1397 118.4948 121.3409 120.0347 119.9302 120.0348 120.2874 119.8332 119.8783 120.4785 120.5759 118.9343 120.7097 118.187 121.1027 119.7653 120.0801 120.1532 118.562 121.9766 119.4614 118.4053 122.0701 119.5245 118.7628 118.9175 122.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 23 2 2 3 3 8 8 21 21 4 4 7 7 21 21 4 4 6 6 22 22 6 6 12 12 6 6 11 11 1 1 7 7 9 9 16 16 9 9 15 15 8 8 24 24 8 8 25 25 11 11 28 28 12 12 29 29 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 7 7 20 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 9 22 18 19 18 19 9 22 9 22 11 12 11 12 11 12 1 10 1 10 1 10 13 24 13 24 14 25 14 25 15 16 15 16 18 26 18 26 19 27 19 27 17 28 17 28 17 29 17 29 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 5 19 5 19 5 18 5 -149.0107 -1.2848 1.1729 148.5156 -0.237 179.9223 179.7574 -0.0832 144.8415 -3.8639 0.9011 -147.8044 172.1271 -8.8417 -119.0054 60.0258 24.0503 -156.9186 -11.8115 168.4642 54.4004 -125.3239 -157.6479 22.6278 178.8496 -1.3451 -0.1979 179.6074 -178.9233 2.8577 0.109 -178.11 -167.9519 10.732 11.7686 -169.5474 178.7359 -0.0316 0.071 -178.6965 -179.1126 0.6202 -0.389 179.3438 0.0034 179.7927 -179.8017 -0.0123 0.1743 -179.4273 178.3416 -1.26 0.28 179.8522 -179.5092 0.0631 -0.3693 -179.9412 179.2321 -0.3398 0.3385 -179.663 179.126 -0.8754 0.2815 -179.7623 -179.4434 0.5128 179.7111 -0.454 -0.2875 179.5474 179.9796 0.1449 0.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.239000 0.000000 6.974180 2.164228 0.000000 2.909236 8.546979 8.799434 0.000000 6.470472 1.219303 1.218904 8.053054 0.000000 3.134080 7.995490 8.527207 1.490227 7.651848 0.000000 2.376382 7.056928 7.372458 1.490609 6.583819 1.538217 0.000000 4.576975 8.327904 9.183902 2.561821 8.188291 1.490980 2.614767 0.000000 1.211292 6.419429 6.411512 2.596124 5.762090 2.612980 1.502725 3.881795 0.000000 2.376386 4.941554 4.944174 3.925524 4.261496 3.715721 2.548961 4.694476 1.500894 0.000000 5.290232 8.032822 9.142252 3.832478 8.061984 2.487794 3.551932 1.404762 4.546937 5.061970 0.000000 5.511988 9.218620 10.089214 2.943489 9.101607 2.525624 3.365324 1.401543 4.818133 5.668352 2.429962 0.000000 6.660501 8.677179 10.009691 4.982856 8.870098 3.775597 4.775800 2.424082 5.860334 6.263000 1.396566 2.799824 0.000000 6.838892 9.784517 10.881525 4.339947 9.824382 3.801372 4.641050 2.422646 6.074358 6.763254 2.799128 1.397995 2.421716 0.000000 3.566207 4.129189 4.726888 4.472421 3.769303 3.896786 2.990272 4.466982 2.525887 1.402100 4.512106 5.469278 5.538216 6.342301 0.000000 2.895771 4.724507 4.131736 4.997050 3.768628 5.002987 3.754464 6.067860 2.495613 1.402535 6.459790 6.994771 7.658536 8.115848 2.436165 0.000000 7.333595 9.534941 10.845859 5.188971 9.719119 4.289845 5.224125 2.799253 6.517637 7.021948 2.423671 2.424043 1.399412 1.397939 6.373605 8.411324 0.000000 4.746995 2.734674 3.575133 5.843312 2.491638 5.269983 4.353978 5.711324 3.803504 2.421432 5.582475 6.667034 6.441600 7.400949 1.395863 2.811043 7.301821 0.000000 4.266408 3.574965 2.737059 6.255686 2.492031 6.138014 4.912784 7.040481 3.784871 2.423761 7.256062 7.971235 8.343719 8.973257 2.814292 1.396229 9.142183 2.447365 0.000000 5.010023 2.316217 2.316679 6.594342 1.486695 6.230711 5.135428 6.872589 4.275416 2.774805 6.866270 7.812953 7.797816 8.643112 2.411481 2.409376 8.637523 1.402233 1.401502 0.000000 3.012857 8.186763 8.671304 2.244178 7.821690 1.105088 2.277040 2.175810 2.795315 3.905204 2.719684 3.367742 4.076533 4.533485 4.148186 5.124310 4.817883 5.493344 6.268814 6.405551 0.000000 3.257599 6.670894 7.111974 2.187894 6.280317 2.291464 1.104686 2.831969 2.204441 2.714526 3.717691 3.303598 4.737190 4.423290 2.853626 3.885716 5.033324 4.073979 4.855083 4.913220 3.201241 0.000000 2.554706 9.013519 9.064657 1.027241 8.413896 2.138168 2.131072 3.397483 2.697112 4.171285 4.588782 3.838649 5.802261 5.232064 4.959625 5.063033 6.070488 6.327553 6.409714 6.931384 2.460305 2.997600 0.000000 4.998451 7.531281 8.625413 4.165722 7.555044 2.690288 3.665104 2.168649 4.320423 4.702220 1.087973 3.418181 2.154806 3.887076 4.115005 6.055924 3.407621 5.127585 6.793759 6.384353 2.556257 3.985000 4.783544 0.000000 5.396899 9.641336 10.324287 2.565948 9.415312 2.744825 3.326572 2.163239 4.804009 5.793368 3.419092 1.092787 3.892603 2.166471 5.815931 7.022885 3.416207 7.057291 8.084143 8.082410 3.675006 3.262205 3.401362 4.320308 0.000000 3.853038 4.794327 5.690965 4.104361 4.646396 3.273467 2.704545 3.566921 2.749604 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10.225337 3.932527 2.190770 10.552923 3.452310 1.092910 2.170955 6.984114 6.215601 7.075092 8.222677 9.052429 5.026384 2.550714 10.296368 10.977515 11.510240 4.334363 0.000000 0.6666401 0.1363100 0.1194962 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8732 LenP2D= 28278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.256282433765 -912.275764040908 -0.019481607143 -909.906350862613 2.369413178295 -912.469977863756 -2.563627001143 -912.587276740861 -0.117298877105 -912.487405205528 0.099871535333 -912.641225981199 -0.153820775671 -912.659872113236 -0.018646132037 -912.661946110183 -0.002073996947 -912.662632118426 -0.000686008243 -912.662655126839 -0.000023008412 -912.662721916779 -0.000066789940 -912.662667452094 0.000054464685 -912.662728504595 -0.000061052501 -912.662731571524 -0.000003066929 -912.662731599260 -0.000000027736 -912.662731649019 -0.000000049759 -912.662731674629 -0.000000025609 -912.662731675850 -0.000000001221 -912.662731675961 -0.000000000112 -912.662731675976 -0.000000000015 -912.662731676 21 9.094786235791e+02 -4.873063295229e+03 1.678612797698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32736814e+00 -3.07009495e-02 -2.13359999e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 0.006515902 0.063175847 -0.052249110 -0.015354884 -0.094060022 0.015406251 0.083808879 0.047703899 0.006692545 -0.007919549 -0.003715549 0.006207835 -0.057035874 0.038361013 -0.018298695 -0.006422544 -0.000436633 -0.004834428 0.008654075 0.001736451 0.010753267 0.004924230 0.008041378 -0.004118154 -0.010516348 -0.055779040 0.046136033 -0.008414185 0.007950199 -0.002528585 0.002277973 -0.001395159 -0.002887475 -0.001969087 0.008982041 0.006495080 0.001374199 -0.010140369 -0.004409132 -0.006398999 0.002385957 0.006946728 -0.006537208 -0.005789392 0.002462267 0.005326409 0.008262980 -0.002758078 -0.006540222 -0.008695178 0.003033511 0.000988953 -0.014625056 0.002496304 0.013096613 0.005638794 0.001070003 -0.006449180 0.003544794 -0.001886050 0.005826743 0.003391491 0.003667152 -0.003043767 -0.001436751 -0.006744414 0.005568685 0.003516727 -0.007106377 0.004404668 -0.000280032 -0.004739653 0.001805486 0.002063247 -0.001273479 -0.001426073 -0.000332901 0.000207485 -0.001181660 -0.000285364 -0.000153588 0.000354696 -0.004324664 -0.001848954 -0.003234588 0.000587473 0.002856459 -0.002897008 -0.003637292 0.001240315 0.001614202 0.001684060 -0.000270905 -0.001200538 -0.002092950 0.000435842 0.094060022 0.019884297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.686324899218 -912.686346513991 -0.000021614774 -912.686346333251 0.000000180741 -912.686346630777 -0.000000297527 -912.686346663350 -0.000000032573 -912.686346717888 -0.000000054538 -912.686346723117 -0.000000005229 -912.686346723250 -0.000000000133 -912.686346723231 0.000000000019 -912.686346723245 -0.000000000015 -912.686346723 10 9.083797166305e+02 -4.824969102974e+03 1.655310055732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 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 -18.813685 -18.813556 -18.781038 -14.224009 -14.025178 -10.016785 -9.995249 -9.970336 -9.964056 -9.962122 -9.956104 -9.955784 -9.954316 -9.949001 -9.931349 -9.920430 -9.919123 -9.918308 -9.917601 -9.913782 -1.122997 -0.977428 -0.967961 -0.906929 -0.835563 -0.788545 -0.764619 -0.725184 -0.703211 -0.686787 -0.685543 -0.638917 -0.609138 -0.594154 -0.567910 -0.560653 -0.539614 -0.527389 -0.514574 -0.492216 -0.481652 -0.478588 -0.466239 -0.447264 -0.438836 -0.432915 -0.424836 -0.419864 -0.408348 -0.402065 -0.393372 -0.384423 -0.378360 -0.373053 -0.360615 -0.349377 -0.343405 -0.336278 -0.317333 -0.312893 -0.307515 -0.282938 -0.275472 -0.271598 -0.269149 -0.251215 -0.241158 -0.239186 -0.234557 -0.220610 -0.157921 -0.113500 -0.081802 -0.055865 -0.050066 -0.030444 0.038945 0.049187 0.054669 0.071598 0.078269 0.086613 0.089585 0.098583 0.099542 0.118959 0.124512 0.125825 0.132755 0.134769 0.137726 0.148070 0.152231 0.162358 0.168168 0.174119 0.182104 0.189090 0.200645 0.207851 0.219257 0.227714 0.230069 0.236115 0.242689 0.258559 0.260597 0.266775 0.276191 0.280332 0.287165 0.293077 0.299065 0.303513 0.313688 0.320627 0.322532 0.327355 0.334119 0.340371 0.343368 0.351153 0.356070 0.359189 0.363559 0.367118 0.371236 0.378873 0.384984 0.388429 0.392955 0.396727 0.399351 0.404147 0.411692 0.426469 0.432854 0.437186 0.457748 0.462777 0.469930 0.478120 0.486067 0.493764 0.502217 0.520328 0.530021 0.533669 0.556912 0.562175 0.571793 0.581904 0.591859 0.605273 0.618516 0.618879 0.634612 0.648236 0.654905 0.665251 0.672297 0.688519 0.697115 0.709840 0.720228 0.746281 0.756066 0.791542 0.819299 0.823174 0.835998 0.867159 0.875842 0.885807 0.899152 0.899949 0.920014 0.928298 0.958300 0.963589 0.985403 1.002574 1.016353 1.021780 1.034205 1.065546 1.086585 1.114648 1.115891 1.157271 1.183222 1.227602 1.252501 1.276467 1.306147 1.332019 1.350512 1.361117 1.427910 1.455129 1.494721 1.531737 1.653237 1.730612 22.236247 22.332542 22.459581 22.512023 22.531791 22.542705 22.546276 22.593861 22.605414 22.642119 22.662912 22.672336 22.686738 22.735659 22.763786 31.327689 31.481679 41.435523 41.519534 41.540711 29.116692 29.116820 29.117281 22.046805 22.047731 15.955263 15.954615 15.956379 15.954424 15.953443 15.953947 15.953996 15.953944 15.954089 15.954789 15.954890 15.955897 15.956155 15.955874 15.954524 2.499616 2.520801 2.820034 1.822967 1.583499 1.500682 1.820677 1.637350 1.613894 1.736090 1.748951 1.849742 1.615998 1.589646 1.791064 1.463920 1.465406 1.383685 1.716578 1.930860 1.706861 1.130653 1.923695 1.401856 1.957502 1.448735 1.494452 1.215666 1.433111 1.499077 1.321708 1.198359 1.566100 1.677970 1.172072 1.399869 1.474578 1.460433 1.389814 1.384662 1.448692 2.190577 1.515466 1.429728 2.382905 2.587993 1.950510 1.212206 1.724232 1.611360 2.294516 2.143241 1.417720 1.555890 1.369160 1.871293 2.373808 1.834846 1.656253 1.590215 1.970213 1.524457 1.266290 1.472942 1.633725 1.392109 1.309897 1.747119 1.229379 1.567077 1.772410 1.664251 1.474796 1.560698 1.745883 1.704831 1.849986 1.491084 1.987952 1.541003 1.497832 1.453276 1.428573 1.833762 1.220738 1.372632 1.595649 1.452578 1.459240 1.383689 1.504577 1.905937 1.325457 1.564651 1.442562 1.796316 1.670212 1.815694 1.923014 1.687956 1.728181 1.855402 1.697109 1.727035 1.811632 1.711937 2.030724 1.670148 1.959179 1.893259 1.998449 2.057366 1.854350 1.793122 1.857757 1.715245 2.376079 2.252894 1.898796 1.714809 2.085722 2.301427 2.209285 2.086402 1.814675 2.052682 2.433970 2.135073 2.218836 2.449761 2.206811 3.098262 2.415182 2.742926 2.025785 2.799233 2.308502 2.033571 2.190873 2.569508 2.352499 2.385583 2.550712 2.320361 2.319169 2.175590 2.455974 2.361232 2.462232 2.340514 2.501885 2.671597 2.781960 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13255 0.85915 0.97549 0.87102 1.32363 1.02210 1.01559 0.45335 0.28006 0.29670 1.13277 0.85881 0.99240 0.93067 1.37076 0.92266 0.99045 0.44958 0.23504 0.31651 1.13277 0.85881 0.99256 0.93122 1.00639 1.19930 1.07771 0.25230 0.38342 0.36321 1.15985 0.83029 0.87843 0.90237 0.98225 0.87592 1.05181 0.28430 0.12068 0.27381 1.15967 0.83046 0.89545 0.64503 0.98741 0.96148 0.95850 0.14051 0.14749 0.24505 1.17436 0.81398 0.74709 0.63810 0.85627 0.83555 0.90538 0.07369 0.10823 0.19385 1.17428 0.81398 0.74256 0.60562 0.82637 0.88041 0.92165 0.02913 0.15402 0.18753 1.17439 0.81396 0.75828 0.39074 0.83665 0.87533 0.88240 -0.01209 -0.10088 -0.10978 1.17459 0.81376 0.78882 0.34863 0.92885 0.78498 0.76147 0.03605 0.12701 0.11324 1.17440 0.81382 0.75747 0.47430 0.91254 0.87448 0.80594 -0.11781 -0.14044 0.09712 1.17439 0.81405 0.75163 0.55285 0.84886 0.87814 0.88403 0.20576 0.08669 0.21141 1.17438 0.81403 0.75179 0.57101 0.83285 0.90893 0.87204 0.11129 0.16873 0.17076 1.17442 0.81415 0.75532 0.52740 0.83362 0.89416 0.87622 0.10258 0.15173 0.10073 1.17442 0.81413 0.75524 0.52770 0.84459 0.87598 0.88251 0.16903 0.01589 0.17017 1.17438 0.81396 0.75198 0.59156 0.94714 0.87405 0.78994 0.12584 0.07051 0.18536 1.17439 0.81399 0.75477 0.57640 0.90759 0.90563 0.79293 0.01408 0.19428 0.19978 1.17443 0.81416 0.75658 0.53281 0.84492 0.89023 0.86392 0.17950 0.12150 0.05844 1.17437 0.81401 0.75415 0.56934 0.90380 0.91102 0.80147 0.05768 0.18317 0.20081 1.17438 0.81401 0.75430 0.57983 0.96943 0.86017 0.78580 0.15660 0.09505 0.17357 1.17443 0.81395 0.77168 0.37100 0.82444 0.88190 0.85516 -0.10656 -0.07479 0.10647 0.51223 0.22181 0.51490 0.22033 0.49103 0.20453 0.51554 0.25021 0.51062 0.21037 0.51444 0.23176 0.50765 0.20217 0.51573 0.25444 0.51558 0.25475 0.51548 0.25226 0.50566 0.20322 0.50564 0.20231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.229634 -0.199651 -0.197693 -0.359728 0.028951 -0.346491 -0.335537 0.491004 0.122603 0.348175 -0.407818 -0.375812 -0.230336 -0.229655 -0.324731 -0.333855 -0.236477 -0.369826 -0.363154 0.382317 0.265962 0.264774 0.304440 0.234254 0.279016 0.253797 0.290179 0.229831 0.229669 0.232260 0.291117 0.292048 0.00000 -1.46384157e+00 -2.52579883e-01 -1.87005538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7207 -0.6420 -0.4753 3.8055 -140.2677 -119.5546 -113.7211 18.7958 -7.4355 4.4016 -15.7533 4.9599 10.7934 18.7958 -7.4355 4.4016 -213.6218 -11.7087 -10.2229 -29.4002 34.0990 -28.0711 -17.4744 -5.3098 -13.4371 13.6035 -10329.4434 -1600.7686 -607.7945 533.6798 -828.0126 6.0525 203.3069 -392.2199 181.2678 -1750.8507 -1593.4376 -385.3690 119.4549 -135.2164 -6.0242 0 -912.6863467 2.543E-9 1.81E-5 -11.7121613,3.6875576,8.0246037,13.9742238,-5.5281177,3.2724683 C01 [X(C15H12N2O3)] -1.4638416 -0.2525799 -0.1870055 @ -0.000005088 0.000012036 0.000001796 0.000016734 0.000006965 -0.000023290 -0.000005359 -0.000019500 0.000003737 0.000013343 0.000001929 0.000013423 -0.000049240 0.000034837 -0.000013233 -0.000004468 0.000001057 -0.000007847 -0.000028161 -0.000010404 0.000028523 -0.000002415 0.000008085 0.000006307 0.000015503 -0.000004999 0.000015871 -0.000012409 0.000028398 0.000000793 0.000004365 0.000009698 -0.000002723 -0.000004791 -0.000006766 0.000002006 0.000000409 0.000000716 -0.000006749 0.000004330 -0.000003066 -0.000001189 0.000011242 -0.000028520 0.000009702 0.000015267 -0.000004493 -0.000004777 -0.000001437 -0.000005262 -0.000010974 -0.000041868 0.000021699 -0.000018765 -0.000044642 0.000022872 0.000001103 0.000101397 -0.000057955 0.000022511 0.000005309 0.000008489 0.000010717 0.000008098 -0.000007189 -0.000002462 -0.000009890 0.000002235 0.000005055 0.000001257 0.000006535 -0.000007268 0.000000699 -0.000005921 0.000004361 0.000003009 -0.000003618 -0.000007188 -0.000000547 0.000005712 0.000010542 0.000001758 0.000004318 -0.000013231 0.000000819 -0.000010602 -0.000001227 0.000000463 -0.000004855 -0.000010597 0.000004633 -0.000006150 -0.000008591 0.000001681 0.000003718 0.000003663 256.1720999999999 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000266387 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23688.inp" -scrdir="/scratch/" chk=000266387-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 000266387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 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 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| 0.000172 0.000050 0.099896 0.030487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.5929994759 224 528 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371674 0.000000 7.005721 2.281490 0.000000 2.840319 8.685588 8.953510 0.000000 6.505894 1.290589 1.290191 8.148787 0.000000 3.049866 8.298374 8.716579 1.496160 7.844921 0.000000 2.393949 7.196420 7.563661 1.506028 6.699612 1.565037 0.000000 4.515606 8.793675 9.537928 2.574627 8.540931 1.493832 2.654678 0.000000 1.274702 6.506200 6.487084 2.568447 5.792573 2.599192 1.495306 3.896038 0.000000 2.415534 5.025425 5.026750 3.942409 4.291757 3.794926 2.594551 4.846098 1.501790 0.000000 5.301007 8.945955 9.788435 3.866228 8.776102 2.516883 3.724884 1.419172 4.706147 5.450449 0.000000 5.425435 9.408134 10.309168 2.956521 9.252635 2.536134 3.281575 1.418732 4.730998 5.656032 2.450257 0.000000 6.683234 9.679951 10.754725 5.028773 9.670024 3.817347 4.931356 2.456425 6.013237 6.652410 1.411996 2.829613 0.000000 6.780597 10.108553 11.230352 4.366347 10.104173 3.827384 4.604097 2.452491 6.031211 6.820782 2.824058 1.411167 2.448088 0.000000 3.702841 4.179520 4.804654 4.521501 3.781389 4.169750 3.022675 4.831215 2.562603 1.421618 5.295639 5.507009 6.291729 6.469911 0.000000 2.833518 4.802814 4.180214 5.050985 3.780329 5.002972 3.867221 6.165363 2.506654 1.421814 6.709693 7.031072 7.950801 8.222767 2.456542 0.000000 7.324769 10.236054 11.438439 5.232774 10.298472 4.331077 5.292187 2.837500 6.580942 7.258906 2.448252 2.451637 1.414507 1.415655 6.819742 8.634234 0.000000 4.864361 2.772647 3.650811 5.923307 2.495661 5.548860 4.427934 6.122389 3.847421 2.456049 6.439219 6.769871 7.322719 7.614666 1.407575 2.836291 7.867103 0.000000 4.235067 3.654333 2.776002 6.337884 2.499079 6.203696 5.045395 7.229170 3.809646 2.456898 7.653836 8.066109 8.800207 9.160239 2.840071 1.405098 9.494223 2.474014 0.000000 5.049256 2.382690 2.381991 6.678161 1.488306 6.405033 5.242723 7.185226 4.304357 2.803455 7.512818 7.928163 8.500674 8.869358 2.423360 2.420701 9.131868 1.411323 1.412997 0.000000 2.793896 8.439020 8.667112 2.224623 7.891222 1.099781 2.242116 2.209592 2.684306 3.874696 2.725972 3.463944 4.124553 4.642538 4.443339 4.891412 4.910111 5.760721 6.116232 6.458118 0.000000 3.337334 6.831818 7.475578 2.197294 6.497778 2.276401 1.092741 2.830929 2.239737 2.830445 3.905770 3.101360 4.900349 4.285833 2.778634 4.197736 5.058425 4.109968 5.181376 5.118060 3.139489 0.000000 2.335101 8.995302 9.001596 1.042105 8.323296 2.101771 2.086706 3.394639 2.555268 4.040676 4.553882 3.918814 5.801940 5.316096 4.905152 4.915494 6.121206 6.276936 6.283358 6.836966 2.363115 2.981687 0.000000 5.046773 8.707291 9.403579 4.201411 8.465397 2.721986 3.917715 2.182520 4.576448 5.245373 1.097313 3.444790 2.177574 3.921360 5.198639 6.370755 3.441848 6.277736 7.286971 7.223403 2.498858 4.286345 4.702538 0.000000 5.256960 9.541288 10.346372 2.550609 9.327099 2.731330 3.123887 2.166969 4.608729 5.612669 3.434287 1.095462 3.924587 2.190786 5.576937 6.951326 3.452359 6.872724 8.034128 7.974484 3.764568 2.892051 3.517270 4.337778 0.000000 4.055113 4.826234 5.767821 4.151966 4.654016 3.686751 2.685168 4.063581 2.802747 2.190998 4.531745 4.614652 5.407272 5.476254 1.094107 3.453140 5.828660 2.160671 3.934041 3.412893 4.152927 2.172248 4.745921 4.605467 4.755047 0.000000 2.474235 5.785165 4.860276 5.077389 4.676907 5.171852 4.147321 6.487077 2.668867 2.165395 7.087312 7.392746 8.407483 8.665276 3.436910 1.094309 9.119378 3.930165 2.181832 3.425618 4.929571 4.685178 4.718464 6.701439 7.251717 4.344094 0.000000 7.406423 10.003803 11.119898 5.998917 10.046001 4.692237 5.819686 3.447877 6.767368 7.302086 2.176672 3.925235 1.095631 3.441933 6.892066 8.536269 2.180056 7.809027 9.304153 8.957957 4.820734 5.822482 6.710748 2.505399 5.020129 6.053449 9.011180 0.000000 7.564818 10.734990 11.930323 4.995702 10.782792 4.708717 5.325577 3.444244 6.799095 7.576880 3.919766 2.174977 3.440775 1.095744 7.183377 8.986147 2.179499 8.294626 9.906334 9.576241 5.596575 4.890266 5.955254 5.017053 2.526186 6.166922 9.438587 4.347227 0.000000 8.414834 10.941943 12.271122 6.300969 11.099127 5.426735 6.357278 3.933170 7.647757 8.264062 3.441248 3.444073 2.180577 2.182396 7.732051 9.642953 1.095673 8.697858 10.445178 9.999764 5.986877 6.057275 7.196696 4.346758 4.360463 6.711417 10.166123 2.512062 2.511889 0.000000 5.844611 2.423187 3.968978 6.591670 2.688292 6.136850 5.097197 6.480791 4.750260 3.458626 6.693232 7.017204 7.395615 7.689883 2.192023 3.928688 7.865175 1.092884 3.452092 2.168745 6.431857 4.604608 7.065627 6.603220 7.185141 2.515899 5.022735 7.820395 8.313805 8.594772 0.000000 4.911924 3.975217 2.430196 7.235176 2.694308 7.151792 6.018690 8.239939 4.696412 3.459547 8.649126 9.106632 9.820925 10.225337 3.932528 2.190771 10.552923 3.452311 1.092911 2.170955 6.984114 6.215602 7.075092 8.222678 9.052428 5.026384 2.550713 10.296368 10.977516 11.510240 4.334363 0.000000 C15H12N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:17,13,14,11,12,15,16,18,19,8,10,20,6,7,9,4,5,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1,19.1,20.1/rA:32O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s6;s1s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s5s18s19;s6;s7;s4;s11;s12;s15;s16;s13;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6666402 0.1363100 0.1194962 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= 10440 NPrTT= 54412 LenC2= 8732 LenP2D= 28278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.268148589960 -912.279866685800 -0.011718095840 -910.033696504137 2.246170181663 -912.460765319475 -2.427068815337 -912.580701577255 -0.119936257780 -912.435800980306 0.144900596949 -912.636959990651 -0.201159010346 -912.659788104579 -0.022828113928 -912.683079597092 -0.023291492513 -912.686349944818 -0.003270347727 -912.686476752754 -0.000126807936 -912.686492528833 -0.000015776079 -912.686494962877 -0.000002434044 -912.686288554505 0.000206408373 -912.686206598821 0.000081955684 -912.686293879310 -0.000087280489 -912.686298888821 -0.000005009511 -912.686299232535 -0.000000343714 -912.686299431244 -0.000000198710 -912.686299460773 -0.000000029529 -912.686299462536 -0.000000001763 -912.686299462775 -0.000000000239 -912.686299462796 -0.000000000021 -912.686299463 23 9.083799208113e+02 -4.824969343428e+03 1.655310123678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 8.76D+02 1.55D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 3.52D+02 4.96D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.09D+00 9.41D-02. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.50D-03 3.55D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 2.47D-07 4.86D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.48D-11 8.85D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 4.43D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.785 -18.392 194.084 -15.235 6.077 122.804 522.254 -61.574 465.210 -55.538 40.752 251.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130S Sun Mar 4 01:38:19 2018 -18.81369 -18.81356 -18.78104 -14.22401 -14.02518 -10.01679 -9.99525 -9.97033 -9.96406 -9.96212 -9.95610 -9.95578 -9.95432 -9.94900 -9.93134 -9.92042 -9.91912 -9.91831 -9.91760 -9.91378 -1.12300 -0.97743 -0.96796 -0.90693 -0.83556 -0.78854 -0.76462 -0.72519 -0.70321 -0.68679 -0.68554 -0.63892 -0.60914 -0.59415 -0.56791 -0.56065 -0.53961 -0.52739 -0.51457 -0.49222 -0.48165 -0.47858 -0.46624 -0.44727 -0.43884 -0.43292 -0.42483 -0.41987 -0.40835 -0.40207 -0.39337 -0.38442 -0.37836 -0.37306 -0.36061 -0.34938 -0.34341 -0.33628 -0.31733 -0.31289 -0.30752 -0.28294 -0.27547 -0.27160 -0.26915 -0.25122 -0.24116 -0.23918 -0.23456 -0.22061 -0.15792 -0.11350 -0.08180 -0.05586 -0.05006 -0.03044 0.03895 0.04918 0.05469 0.07160 0.07826 0.08661 0.08959 0.09861 0.09954 0.11897 0.12452 0.12583 0.13276 0.13477 0.13773 0.14807 0.15223 0.16236 0.16816 0.17412 0.18211 0.18908 0.20065 0.20787 0.21925 0.22774 0.23007 0.23612 0.24270 0.25857 0.26059 0.26677 0.27618 0.28034 0.28716 0.29308 0.29905 0.30353 0.31368 0.32063 0.32255 0.32736 0.33412 0.34042 0.34338 0.35116 0.35608 0.35919 0.36357 0.36711 0.37123 0.37888 0.38498 0.38843 0.39297 0.39673 0.39934 0.40415 0.41168 0.42648 0.43286 0.43718 0.45777 0.46277 0.46992 0.47812 0.48607 0.49378 0.50222 0.52032 0.53002 0.53368 0.55691 0.56218 0.57179 0.58191 0.59185 0.60528 0.61850 0.61888 0.63459 0.64827 0.65488 0.66525 0.67229 0.68851 0.69711 0.70982 0.72022 0.74628 0.75608 0.79154 0.81929 0.82319 0.83601 0.86717 0.87584 0.88581 0.89915 0.89995 0.92001 0.92829 0.95831 0.96359 0.98541 1.00259 1.01634 1.02180 1.03419 1.06555 1.08655 1.11464 1.11589 1.15729 1.18322 1.22759 1.25250 1.27647 1.30614 1.33202 1.35052 1.36113 1.42791 1.45512 1.49472 1.53172 1.65323 1.73060 22.23625 22.33255 22.45958 22.51203 22.53179 22.54271 22.54628 22.59386 22.60541 22.64212 22.66292 22.67234 22.68674 22.73566 22.76379 31.32769 31.48168 41.43552 41.51953 41.54071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.229594 -0.199649 -0.197686 -0.359695 0.028931 -0.346547 -0.335600 0.491142 0.122489 0.348261 -0.407791 -0.375789 -0.230313 -0.229653 -0.324657 -0.333903 -0.236507 -0.369927 -0.363171 0.382401 0.265892 0.264806 0.304462 0.234230 0.278965 0.253792 0.290182 0.229805 0.229677 0.232254 0.291132 0.292061 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 O O O N N C C C C C C C C C C C C C C C -0.229594 -0.199649 -0.197686 -0.055233 0.028931 -0.080656 -0.070794 0.491142 0.122489 0.348261 -0.173561 -0.096824 -0.000508 0.000024 -0.070865 -0.043721 -0.004253 -0.078795 -0.071110 0.382401 0.00000 1.47727530e+00 -2.11775763e-01 1.15947667e-01 3.05785440e+02 -1.83922990e+01 1.94083825e+02 -1.52346088e+01 6.07668223e+00 1.22803970e+02 -11.9849 -6.0692 -4.6503 0.0004 0.0007 0.0010 18.8402 22.7913 34.7876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7261 22.7572 34.7261 62.8575 64.7827 92.9317 104.8521 141.6918 189.8440 212.8005 255.3211 273.1616 278.3051 318.7178 402.4546 403.9694 406.4373 423.1115 460.9477 490.4413 511.7604 527.5592 582.3399 614.4143 622.7494 654.1833 677.1939 677.9996 704.4403 722.5970 764.3748 768.0324 785.2500 797.4435 825.0279 851.5784 858.6130 865.2944 888.5671 932.6592 984.3672 988.9832 992.0450 999.1219 1002.5384 1007.8845 1014.5554 1019.8398 1027.8974 1044.3547 1080.6627 1090.3179 1103.5364 1115.8201 1146.8321 1172.9399 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