Gaussian 09 GINC-KIMIK2032 CBGUSER 000288008 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.11679999999984 0 1 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12890.inp" -scrdir="/scratch/" chk=000288008.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 000288008 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 16 16 16 16 16 16 14 14 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 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 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 0 0 2 2 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 (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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 10 12 9 26 13 29 15 17 18 10 14 15 15 17 28 11 12 19 11 20 21 22 13 23 24 25 16 27 17 18 30 1.4321 1.4558 1.4341 0.9811 1.4295 0.9805 1.2138 1.2106 1.2135 1.5065 1.3878 1.4525 1.4034 1.4492 1.0323 1.5359 1.5515 1.1091 1.5333 1.1212 1.1057 1.1115 1.5365 1.1103 1.104 1.1073 1.371 1.1156 1.4526 1.4808 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 10 10 14 15 15 17 2 2 2 11 11 12 1 1 1 7 7 11 9 9 9 10 10 21 1 1 1 9 9 13 3 3 3 12 12 24 7 7 16 4 4 7 14 14 17 5 5 8 6 6 16 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 26 29 14 15 15 17 28 28 11 12 19 12 19 19 7 11 20 11 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 7 8 8 17 18 18 8 16 16 16 30 30 111.2998 111.4538 110.6969 121.6986 117.0346 121.0439 125.1611 116.9861 117.8502 104.9981 109.2135 109.6481 105.3093 114.244 113.0069 106.824 107.6275 105.2331 112.427 108.3818 115.7431 105.5691 111.5804 110.3037 110.8937 113.0986 105.5197 107.2348 105.1665 106.1321 113.1906 112.0114 112.4587 108.5823 111.4843 103.9713 111.4562 112.2715 108.8579 121.6456 117.7372 120.6087 120.4431 123.7306 115.8142 122.1826 120.1298 117.6853 116.7786 129.0733 114.148 121.8724 122.8413 115.2856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 12 12 12 10 10 10 26 26 26 29 29 29 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 28 28 15 15 28 28 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 7 7 7 20 20 20 1 1 1 9 9 9 23 23 23 7 7 27 27 14 14 18 18 14 14 17 17 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 7 11 20 9 13 23 11 12 19 12 24 25 1 11 20 1 11 20 16 27 16 27 4 8 4 8 4 7 4 7 5 16 5 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 3 24 25 3 24 25 3 24 25 17 18 17 18 5 8 5 8 6 30 6 30 106.1536 -14.7958 -138.7726 5.7229 126.4715 -114.1596 164.4546 -83.0362 41.2904 -82.0451 41.1196 158.2406 -60.5907 57.2523 -173.5287 114.0359 -128.1211 1.098 174.8925 -6.1595 0.4796 179.4276 5.8555 -175.3574 -179.4804 -0.6934 179.4886 0.746 -1.1184 -179.861 179.5882 -0.533 0.2001 -179.9211 101.3812 -138.0661 -21.1206 -13.8688 106.6839 -136.3705 -138.4584 -17.9057 99.0399 -106.7282 137.747 9.3243 5.5767 -109.9481 121.6292 130.9398 15.415 -113.0077 17.6936 -103.3072 138.3869 -99.673 139.3262 21.0203 135.0345 14.0337 -104.2722 178.9228 55.7411 -66.6877 -64.3277 172.4906 50.0618 63.8634 -59.3182 178.253 -0.2555 -179.6912 -179.1736 1.3906 -179.8838 0.2555 -0.435 179.7044 2.8078 -177.4773 -176.6528 3.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7877 LenP2D= 26220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00282 0.00293 0.00529 0.00863 0.01020 0.01040 0.01250 0.01301 0.01305 0.01415 0.01638 0.01779 0.02211 0.02710 0.03222 0.03300 0.03815 0.04220 0.04744 0.05020 0.05068 0.05125 0.05822 0.06201 0.06298 0.07003 0.07156 0.07318 0.07768 0.08344 0.09130 0.11484 0.12225 0.13819 0.15342 0.15764 0.15930 0.16039 0.16067 0.16312 0.16743 0.18551 0.21262 0.21929 0.22415 0.22951 0.23155 0.24495 0.24857 0.25033 0.25306 0.25540 0.27640 0.28626 0.29108 0.30731 0.31565 0.31929 0.32249 0.32568 0.32605 0.32748 0.32877 0.33042 0.33246 0.33462 0.34430 0.35963 0.36145 0.37684 0.38660 0.40571 0.42117 0.42562 0.43019 0.43513 0.47617 0.49536 0.51237 0.51425 0.82576 0.98115 0.99093 RFO step: Lambda=-2.18203029D-06. 1 2 3 0.00241413 0.00000732 0.00000000 0.00008421 0.00008402 0.00008402 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 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 D77 D78 D79 D80 D81 D82 2.78872 2.81044 2.78427 1.87004 2.77898 1.87013 2.37823 2.38523 2.38954 2.81838 2.60701 2.71025 2.64111 2.70392 1.93851 2.91668 2.92113 2.08898 2.93172 2.08118 2.08333 2.08017 2.91701 2.09139 2.09186 2.08516 2.61834 2.07739 2.77697 2.79310 2.10398 1.91860 1.93143 1.91384 2.11293 2.04380 2.12222 2.24070 2.01447 2.02799 1.85732 1.96090 1.92808 1.80539 1.97231 1.93607 1.89130 1.85881 1.90135 2.01256 1.82514 1.97205 1.84422 1.92457 1.92970 1.90711 1.96907 1.88911 1.85368 1.90636 1.85855 1.96714 1.95007 1.92309 1.92699 1.96151 1.83795 1.91089 1.93445 1.89097 2.14858 2.03194 2.10245 2.14473 2.15083 1.98762 2.09184 2.10368 2.08763 2.09329 2.21455 1.97534 2.16442 2.12314 1.99561 2.19075 0.01569 -2.11645 -0.31944 1.80660 -2.40020 3.08309 -1.23608 0.93605 -1.42799 0.71108 2.76622 -1.05611 1.02455 -3.08211 1.98826 -2.21426 -0.03774 3.04907 -0.11460 0.00910 3.12861 0.08996 -3.05629 3.13378 -0.01247 -3.13480 0.01147 -0.00078 -3.13770 3.13251 -0.00590 -0.00145 -3.13987 1.59514 -2.62915 -0.54065 -0.47406 1.58484 -2.60985 -2.56900 -0.51010 1.57839 -1.50870 2.68770 0.51104 0.48724 -1.59955 2.50698 2.60677 0.51998 -1.65668 0.29373 -1.77683 2.40411 -1.80480 2.40783 0.30558 2.38052 0.30997 -1.79228 3.06583 0.89738 -1.18765 -1.16134 2.95340 0.86837 1.03000 -1.13844 3.05971 -0.00283 -3.13478 -3.12148 0.02976 -3.13725 0.00090 -0.00521 3.13294 0.01565 -3.13006 -3.11632 0.02115 -0.00019 -0.00017 0.00008 -0.00006 0.00008 -0.00005 0.00001 -0.00003 0.00003 0.00004 -0.00012 0.00007 0.00002 0.00005 -0.00004 -0.00007 -0.00005 -0.00002 0.00003 -0.00005 0.00008 -0.00005 -0.00004 -0.00005 -0.00002 0.00002 -0.00003 -0.00013 -0.00002 -0.00003 -0.00002 0.00006 -0.00002 -0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00003 0.00003 0.00008 -0.00002 -0.00002 -0.00006 0.00000 0.00002 0.00006 -0.00004 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00010 -0.00001 0.00006 -0.00004 0.00012 -0.00009 0.00015 -0.00006 -0.00011 0.00011 -0.00011 0.00011 0.00011 -0.00013 0.00011 -0.00013 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00010 0.00002 0.00001 -0.00016 0.00011 -0.00014 0.00012 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00012 -0.00008 0.00013 -0.00004 0.00008 0.00006 0.00009 0.00008 0.00028 -0.00001 -0.00021 -0.00003 -0.00043 0.00009 0.00029 -0.00010 0.00005 0.00012 0.00007 -0.00006 0.00005 0.00012 0.00009 0.00001 -0.00009 0.00000 -0.00007 0.00002 -0.00016 -0.00006 -0.00078 -0.00028 -0.00013 0.00023 0.00001 -0.00024 -0.00003 0.00001 0.00001 0.00027 -0.00003 -0.00023 -0.00039 0.00030 0.00009 0.00003 -0.00029 -0.00002 0.00085 -0.00043 -0.00016 -0.00036 -0.00038 0.00050 -0.00012 0.00003 0.00027 -0.00029 -0.00014 -0.00022 0.00056 0.00009 -0.00006 -0.00017 -0.00017 0.00009 0.00013 0.00022 -0.00011 0.00015 0.00003 -0.00025 -0.00002 -0.00019 0.00018 -0.00014 0.00003 0.00011 -0.00015 0.00009 0.00006 -0.00005 -0.00020 0.00023 -0.00002 -0.00090 -0.00056 0.00041 0.00083 0.00055 0.00189 0.00157 0.00149 0.00013 0.00006 -0.00010 -0.00628 -0.00605 -0.00604 -0.00640 -0.00617 -0.00616 0.00009 -0.00293 0.00019 -0.00283 0.00235 -0.00051 0.00226 -0.00060 -0.00084 0.00203 -0.00113 0.00174 0.00176 -0.00271 0.00205 -0.00242 -0.00076 -0.00129 -0.00089 -0.00067 -0.00120 -0.00080 -0.00069 -0.00122 -0.00081 0.00022 0.00025 -0.00017 0.00031 0.00034 -0.00008 0.00048 0.00051 0.00009 0.00094 0.00163 0.00136 0.00058 0.00127 0.00100 0.00063 0.00133 0.00106 -0.00063 -0.00039 -0.00048 -0.00073 -0.00049 -0.00058 -0.00024 0.00000 -0.00009 -0.00096 -0.00102 0.00218 0.00212 -0.00283 0.00200 -0.00277 0.00206 0.00068 0.00013 0.00062 0.00007 -0.00044 -0.00080 0.00030 -0.00021 0.00027 -0.00013 0.00011 -0.00005 0.00003 -0.00008 -0.00022 0.00016 -0.00014 0.00044 -0.00016 -0.00030 0.00018 -0.00013 0.00016 -0.00003 0.00004 -0.00012 -0.00048 -0.00008 -0.00006 0.00017 0.00017 0.00003 -0.00014 -0.00032 -0.00012 0.00041 0.00055 0.00023 -0.00011 0.00002 0.00029 -0.00030 0.00041 -0.00010 0.00002 -0.00042 -0.00002 -0.00001 0.00016 0.00027 0.00033 -0.00022 -0.00003 -0.00049 0.00022 0.00021 0.00004 0.00058 -0.00047 -0.00037 0.00021 0.00003 -0.00022 0.00065 0.00073 -0.00072 -0.00034 0.00002 -0.00002 0.00006 -0.00023 0.00014 -0.00009 0.00013 -0.00023 0.00019 0.00007 -0.00018 0.00015 0.00001 0.00003 -0.00012 0.00009 0.00005 -0.00023 0.00019 -0.00007 0.00000 0.00007 0.00044 0.00096 0.00085 -0.00075 -0.00138 -0.00061 -0.00775 -0.00796 -0.00794 0.00013 0.00034 0.00039 0.00742 0.00707 0.00719 0.00981 0.00946 0.00958 0.00241 0.00437 -0.00007 0.00189 0.00048 -0.00231 0.00286 0.00007 -0.00183 0.00096 -0.00159 0.00121 0.00237 -0.00180 0.00212 -0.00205 -0.00016 -0.00028 -0.00018 0.00031 0.00020 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2.09181 2.08524 2.61851 2.07735 2.77685 2.79262 2.10381 1.91896 1.93171 1.91393 2.11305 2.04383 2.12227 2.24037 2.01489 2.02789 1.85750 1.96041 1.92788 1.80527 1.97270 1.93631 1.89157 1.85856 1.90121 2.01282 1.82497 1.97207 1.84413 1.92473 1.92965 1.90660 1.96922 1.88944 1.85349 1.90672 1.85899 1.96688 1.94975 1.92312 1.92680 1.96141 1.83781 1.91116 1.93458 1.89099 2.14851 2.03217 2.10227 2.14454 2.15079 1.98781 2.09173 2.10360 2.08782 2.09318 2.21440 1.97559 2.16431 2.12295 1.99592 2.19119 0.01580 -2.11614 -0.31983 1.80599 -2.40033 3.07711 -1.24235 0.92960 -1.42773 0.71148 2.76651 -1.05507 1.02565 -3.08094 1.99158 -2.21090 -0.03430 3.05157 -0.11316 0.00922 3.12768 0.09279 -3.05911 3.13890 -0.01300 -3.13747 0.01447 -0.00350 -3.13475 3.13663 -0.01041 0.00271 3.13885 1.59418 -2.63069 -0.54171 -0.47449 1.58383 -2.61038 -2.56985 -0.51153 1.57744 -1.50814 2.68809 0.51185 0.48772 -1.59923 2.50771 2.60777 0.52081 -1.65543 0.29396 -1.77646 2.40431 -1.80489 2.40787 0.30545 2.38044 0.31001 -1.79240 3.06457 0.89620 -1.18911 -1.16275 2.95206 0.86675 1.02799 -1.14038 3.05749 -0.00465 -3.13683 -3.12221 0.02879 3.14022 0.00453 -0.01069 3.13680 0.01572 -3.13119 -3.11649 0.01979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000056 0.009623 0.002414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.966213e-06 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 10 12 9 26 13 29 15 17 18 10 14 15 15 17 28 11 12 19 11 20 21 22 13 23 24 25 16 27 17 18 30 1.4757 1.4872 1.4734 0.9896 1.4706 0.9896 1.2585 1.2622 1.2645 1.4914 1.3796 1.4342 1.3976 1.4309 1.0258 1.5434 1.5458 1.1054 1.5514 1.1013 1.1024 1.1008 1.5436 1.1067 1.107 1.1034 1.3856 1.0993 1.4695 1.478 1.1134 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 13 10 10 14 15 15 17 2 2 2 11 11 12 1 1 1 7 7 11 9 9 9 10 10 21 1 1 1 9 9 13 3 3 3 12 12 24 7 7 16 4 4 7 14 14 17 5 5 8 6 6 16 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 26 29 14 15 15 17 28 28 11 12 19 12 19 19 7 11 20 11 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 7 8 8 17 18 18 8 16 16 16 30 30 109.9278 110.6631 109.6548 121.0619 117.1013 121.5943 128.3828 115.4208 116.1951 106.4166 112.3511 110.4709 103.4415 113.0051 110.9286 108.3633 106.5022 108.9391 115.311 104.5729 112.99 105.6661 110.27 110.5637 109.2696 112.8194 108.2381 106.2079 109.2266 106.4871 112.7089 111.731 110.1851 110.4085 112.3863 105.3066 109.4859 110.8356 108.3444 123.1046 116.4219 120.4613 122.8839 123.2334 113.8821 119.8534 120.5322 119.6121 119.9365 126.8843 113.1789 124.0124 121.6469 114.3403 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D81 12 12 12 10 10 10 26 26 26 29 29 29 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 28 28 15 15 28 28 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 7 7 7 20 20 20 1 1 1 9 9 9 23 23 23 7 7 27 27 14 14 18 18 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 7 11 20 9 13 23 11 12 19 12 24 25 1 11 20 1 11 20 16 27 16 27 4 8 4 8 4 7 4 7 5 16 5 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 3 24 25 3 24 25 3 24 25 17 18 17 18 5 8 5 8 6 30 6 125.5209 0.8988 -121.2637 -18.3027 103.5104 -137.5211 176.648 -70.8224 53.6319 -81.8178 40.7417 158.4927 -60.5108 58.7026 -176.5918 113.9188 -126.8679 -2.1623 174.6988 -6.5663 0.5214 179.2563 5.1545 -175.1125 179.5523 -0.7147 -179.6107 0.6574 -0.0448 -179.7767 179.4797 -0.3382 -0.0834 180.0988 91.3949 -150.6391 -30.9771 -27.1616 90.8044 -149.5336 -147.1928 -29.2268 90.4352 -86.4421 153.9936 29.2804 27.9169 -91.6474 143.6394 149.3568 29.7926 -94.9206 16.8293 -101.8046 137.7452 -103.4076 137.9585 17.5083 136.3939 17.76 -102.6902 175.6589 51.4163 -68.0475 -66.5399 169.2175 49.7537 59.0148 -65.2278 175.3084 -0.162 -179.6095 -178.8476 1.7049 180.2487 0.0514 -0.2987 179.504 0.8967 -179.3394 -178.5521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 244.11679999999984 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297968 0.000000 3.639783 3.825311 0.000000 3.720140 5.651644 7.271963 0.000000 6.106646 6.507446 9.216011 4.578300 0.000000 5.198783 3.899710 6.783686 6.269779 4.138631 0.000000 2.359940 3.507628 5.676311 2.317305 4.079213 4.201666 0.000000 4.527114 5.661746 7.996362 2.309718 2.268622 4.791469 2.419679 0.000000 2.421719 1.434050 2.995156 5.166320 7.012760 4.999695 3.342493 5.735322 0.000000 1.432080 3.206766 4.610671 2.770770 5.581024 5.173888 1.506515 3.785521 2.444167 0.000000 2.394103 2.356970 4.274603 3.951947 6.409374 5.318790 2.526475 4.826630 1.535855 1.533292 0.000000 1.455791 2.434721 2.409187 5.025619 6.880892 5.018987 3.279135 5.590392 1.551454 2.384279 2.454409 0.000000 2.377081 3.683534 1.429523 5.987803 8.290410 6.448648 4.609247 6.877693 2.577832 3.462155 3.490072 1.536483 0.000000 2.950813 3.027484 5.714648 3.569822 3.617837 2.814519 1.387778 2.780374 3.411744 2.528368 3.090098 3.391206 4.890010 0.000000 3.414754 4.933646 6.958405 1.213813 3.580551 5.084360 1.452542 1.403422 4.716481 2.523635 3.676777 4.584786 5.771509 2.472830 0.000000 4.193550 4.141087 6.946691 4.070379 2.406720 2.358594 2.408737 2.435669 4.735122 3.793109 4.403293 4.673632 6.158088 1.370987 2.857220 0.000000 4.934601 5.428353 8.082931 3.646151 1.210606 3.630856 2.873174 1.449206 5.840259 4.376519 5.217731 5.721191 7.134547 2.472027 2.532248 1.452565 0.000000 5.201165 4.457805 7.386673 5.551056 2.927271 1.213535 3.760467 3.795704 5.380797 4.996867 5.374524 5.354568 6.833581 2.471898 4.337937 1.480750 2.510225 0.000000 3.267136 2.087163 2.652639 6.060890 8.101626 5.911116 4.398006 6.796243 1.109118 3.348719 2.233370 2.232092 2.639138 4.508578 5.724771 5.817569 6.931935 6.391267 0.000000 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-8.2572 -3.9582 -4926.9443 -1419.4940 -703.5131 -52.7385 165.9713 -28.8600 -315.3971 140.8822 -225.7304 -706.5928 -727.3366 -352.7176 -61.0990 45.7968 0.2272 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 0 244.11679999999984 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164072 0.000000 3.770197 4.157815 0.000000 3.798199 5.715687 7.202587 0.000000 6.188846 6.594434 9.749923 4.669055 0.000000 5.252545 3.913527 7.630072 6.401951 4.234450 0.000000 2.406011 3.518254 5.883893 2.366588 4.132313 4.272467 0.000000 4.528433 5.650128 8.198970 2.337757 2.333041 4.844101 2.373459 0.000000 2.425834 1.473373 3.067160 5.244887 7.177974 5.151683 3.427203 5.780587 0.000000 1.475728 3.160715 4.595830 2.812036 5.619545 5.204395 1.491425 3.735844 2.466219 0.000000 2.425954 2.416285 4.133005 4.011937 6.512682 5.400763 2.570919 4.828925 1.543443 1.551399 0.000000 1.487218 2.508489 2.475580 5.124867 7.277096 5.493080 3.503259 5.793837 1.545794 2.426041 2.425054 0.000000 2.471142 3.830561 1.470576 5.818469 8.617516 7.033918 4.684853 6.927787 2.571876 3.352099 3.264422 1.543617 0.000000 2.974502 3.048457 6.182375 3.612280 3.660255 2.892969 1.379571 2.724781 3.534173 2.500157 3.139802 3.748781 5.180280 0.000000 3.442711 4.939504 7.041719 1.258506 3.656445 5.166442 1.434204 1.397615 4.765651 2.496038 3.691991 4.737264 5.728571 2.456283 0.000000 4.233619 4.175840 7.505668 4.146871 2.445236 2.423730 2.431255 2.421161 4.870375 3.791594 4.471720 5.065800 6.513786 1.385565 2.888370 0.000000 4.969645 5.472781 8.526515 3.685472 1.262211 3.726254 2.873004 1.430852 5.957217 4.361222 5.270248 6.058395 7.384844 2.471098 2.546378 1.469510 0.000000 5.217467 4.478349 8.106454 5.624559 2.970235 1.264491 3.774966 3.794220 5.511504 4.981688 5.429987 5.780310 7.305293 2.487006 4.366094 1.478047 2.547660 0.000000 3.345525 2.128864 2.645941 6.133008 8.233674 6.024553 4.469786 6.819010 1.105441 3.399239 2.222120 2.198238 2.641228 4.603961 5.760494 5.920243 7.018267 6.487161 0.000000 2.108471 4.213588 5.035225 2.217581 5.967083 6.174344 2.064898 3.818485 3.342197 1.101314 2.225842 3.166650 3.687640 3.346565 2.431462 4.492984 4.753345 5.812315 4.117319 0.000000 3.022749 3.331461 4.067447 4.279601 7.378744 6.498188 3.391448 5.518520 2.185546 2.179703 1.102450 2.931452 3.252389 4.168465 4.267708 5.478298 6.141207 6.500409 2.413618 2.366858 0.000000 3.302227 2.463325 5.059559 4.181698 6.148064 5.049890 2.661054 4.658768 2.188029 2.223326 1.100780 3.351886 4.318456 2.996530 3.714741 4.167793 4.967512 5.048379 2.773640 2.882696 1.785137 0.000000 2.090661 2.607577 2.729436 5.830607 7.370110 5.142319 4.013379 6.168505 2.209324 3.245362 3.339487 1.106715 2.187810 3.931573 5.287653 5.107673 6.221185 5.586148 2.798140 4.072348 3.977320 4.114840 0.000000 2.646830 4.660534 2.151257 5.912326 8.785626 7.459487 5.011742 7.076296 3.513432 3.769040 4.071400 2.179013 1.106962 5.567513 5.903641 6.825967 7.589571 7.655513 3.723472 3.948656 4.084036 5.150391 2.554500 0.000000 2.799536 4.196324 2.058360 5.514549 8.790193 7.547284 4.702455 6.915941 2.758986 3.236235 3.002131 2.193615 1.103421 5.417601 5.613220 6.784896 7.535533 7.714348 2.702899 3.321593 2.635511 4.065920 3.106560 1.792135 0.000000 3.721889 0.989580 4.040122 6.613784 7.250005 4.086075 4.384349 6.472207 2.044281 4.004079 3.299748 2.800288 4.009478 3.791271 5.816472 4.806727 6.182410 4.872372 2.381829 5.054118 4.120583 3.419372 2.561395 4.814651 4.550040 0.000000 2.848904 2.056387 5.502057 4.475918 4.590174 2.603842 2.112195 3.822887 2.821306 2.657595 2.877181 3.180531 4.699147 1.099306 3.425156 2.161624 3.476976 2.713542 3.848668 3.696874 3.976948 2.781073 3.222568 5.205713 5.056534 2.716900 0.000000 5.355494 6.653475 9.048806 2.530834 2.519541 5.749086 3.295126 1.025816 6.714535 4.544033 5.672286 6.685453 7.726928 3.750551 2.058275 3.349759 2.096542 4.624928 7.733284 4.430279 6.256532 5.504681 7.095689 7.809788 7.649836 7.488450 4.848426 0.000000 4.116591 4.519453 0.989628 7.750843 10.017766 7.704029 6.337395 8.597752 3.652016 5.158707 4.851719 2.839265 2.030015 6.508090 7.516556 7.764390 8.831425 8.252856 3.350712 5.659166 4.925373 5.762754 2.711155 2.328404 2.869626 4.230983 5.782846 9.463010 0.000000 6.206904 5.581294 9.202831 6.183397 2.585228 2.077477 4.615660 4.086287 6.612093 5.930887 6.451147 6.856310 8.370176 3.442163 4.944607 2.186491 2.676135 1.113380 7.590156 6.676624 7.499570 6.020207 6.650887 8.673184 8.767831 5.960587 3.806182 4.737818 9.332594 0.000000 0.7110330 0.2558294 0.2040637 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7827 LenP2D= 25959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.42D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -947.539328102788 -946.803795884451 0.735532218337 -947.427992429411 -0.624196544960 -947.858610099939 -0.430617670528 -947.924332335417 -0.065722235478 -947.953667679798 -0.029335344381 -947.955806438355 -0.002138758557 -947.956051048001 -0.000244609646 -947.956086257576 -0.000035209575 -947.956092768349 -0.000006510773 -947.956314922669 -0.000222154320 -947.956314800382 0.000000122287 -947.956315441189 -0.000000640807 -947.956315589008 -0.000000147818 -947.956315605231 -0.000000016224 -947.956315608245 -0.000000003014 -947.956315608504 -0.000000000259 -947.956315608522 -0.000000000019 -947.956315608534 -0.000000000011 -947.956315609 19 9.446688013000e+02 -4.996059198373e+03 1.715893696397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06922129e+00 -4.23836339e-02 -8.72409732e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000342031 -0.001097896 -0.015427026 -0.012376919 0.013354302 0.021526708 0.021725478 0.013678727 0.012856836 0.013662565 -0.057691015 -0.029743815 -0.074625922 0.024404546 0.007591382 0.049897864 0.052342375 0.026977361 -0.013476371 -0.001752796 0.003426560 0.017253645 0.007920303 0.004342863 0.005026776 0.000168006 -0.004150310 -0.014061110 -0.010091627 -0.007207032 0.005646344 -0.015723675 0.007316840 0.011794161 -0.004421568 -0.010776382 -0.003351950 -0.005616811 -0.002056745 0.017343381 -0.008745777 -0.005379487 -0.010392692 0.044619157 0.024646199 -0.011559082 0.009347497 0.004351938 0.053923806 -0.036242432 -0.014604331 -0.034399256 -0.044627072 -0.022979975 -0.001466686 -0.002029497 -0.005496952 -0.008030586 0.007877928 0.013289100 0.000013989 0.001845485 -0.004058534 0.002806477 0.003074838 -0.006030621 0.007128101 0.001740780 0.004288331 -0.003821513 -0.002460972 -0.002468732 -0.007476262 -0.000867773 -0.001093202 0.002410333 0.006191945 0.001373005 -0.009000782 -0.006992287 -0.002100418 0.004550508 0.004265258 0.002668752 -0.000229784 0.007016118 -0.001159698 -0.008572482 0.000513933 0.000077384 0.074625922 0.018994961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -947.979319302134 -947.979620192487 -0.000300890353 -947.979603308187 0.000016884300 -947.979626894295 -0.000023586108 -947.979566224478 0.000060669817 -947.979564083518 0.000002140959 -947.979566707606 -0.000002624088 -947.979566690359 0.000000017248 -947.979566725547 -0.000000035188 -947.979566725968 -0.000000000421 -947.979566726257 -0.000000000289 -947.979566726245 0.000000000012 -947.979566726 12 9.438478582162e+02 -4.956235963456e+03 1.696353899138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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0.94891 0.92204 1.11559 1.09861 1.18384 0.31966 0.28138 0.39452 1.13234 0.85948 0.94215 0.92285 1.16707 1.03397 1.24158 0.43074 0.26016 0.47360 1.13236 0.85950 0.94705 0.90750 1.13675 1.04897 1.24791 0.40982 0.26689 0.48084 1.13253 0.85917 0.97475 0.85849 1.27686 1.04716 1.05512 0.42070 0.28086 0.34326 1.13254 0.85915 0.97604 0.85886 1.03764 1.22764 1.10622 0.21186 0.42942 0.39683 1.13256 0.85914 0.97934 0.85983 1.23368 1.11285 1.01018 0.35905 0.32804 0.34606 1.15922 0.83099 0.83037 0.70521 0.97427 1.02465 1.08619 0.11044 0.14634 0.30188 1.15921 0.83104 0.83179 0.73469 0.97264 1.03882 1.10324 0.11981 0.24046 0.37778 1.17446 0.81409 0.74559 0.56289 0.89183 0.81086 0.84090 0.15749 0.04127 0.07892 1.17450 0.81401 0.75304 0.56148 0.76211 0.86813 0.88515 0.00442 0.10786 0.11934 1.17425 0.81416 0.72672 0.64457 0.89478 0.89254 0.89893 0.17850 0.11474 0.16880 1.17451 0.81394 0.75256 0.53506 0.77431 0.91177 0.85064 0.02015 0.19266 0.05405 1.17443 0.81421 0.74588 0.62118 0.76073 0.90548 0.91747 0.05786 0.19700 0.18807 1.17444 0.81388 0.77396 0.52168 1.00004 0.81880 0.74994 0.02801 0.11520 0.14412 1.17445 0.81436 0.79490 0.12461 0.85143 0.84443 0.80694 0.14169 0.08725 0.12757 1.17424 0.81401 0.74523 0.46448 0.89106 0.89385 0.86640 -0.15148 0.00672 0.16048 1.17454 0.81397 0.79089 0.24421 0.88850 0.82223 0.77778 0.07225 0.14612 0.16073 1.17461 0.81394 0.79140 0.51113 0.95555 0.81788 0.71759 0.14479 0.11405 0.14681 0.51250 0.22074 0.51050 0.21155 0.51089 0.23489 0.50578 0.21250 0.51527 0.23732 0.51230 0.25400 0.51571 0.25887 0.48369 0.15904 0.49157 0.14866 0.48019 0.15373 0.48805 0.16278 0.50820 0.27869 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.256279 -0.463939 -0.437600 -0.248881 -0.236209 -0.220736 -0.169546 -0.409473 -0.118302 -0.050019 -0.507992 -0.079623 -0.382299 -0.140077 0.232353 0.135009 0.108790 -0.187759 0.266757 0.277943 0.254224 0.281722 0.247410 0.233698 0.225419 0.357273 0.359772 0.366082 0.349170 0.213112 0.00000 2.40460027e+00 -1.44021777e-02 -2.86867978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1119 -0.0366 -0.7291 6.1553 -110.1530 -106.9642 -109.7414 12.4763 1.1953 -10.4798 -1.2001 1.9887 -0.7885 12.4763 1.1953 -10.4798 9.2111 18.4954 -22.6402 30.5710 25.6562 -31.6420 -1.2672 0.0499 -9.8670 -2.6486 -5353.9789 -1274.5260 -808.5601 75.9730 166.3628 -8.5957 -356.2796 205.7209 -295.9603 -725.6567 -796.2582 -367.3324 -105.2132 86.5412 8.6200 0 -947.9795667 9.56E-9 1.328E-4 -0.8922724,1.478536,-0.5862636,9.2758139,0.8886935,-7.7914788 C01 [X(C10H12N2O6)] 2.4046003 -0.0144022 -0.286868 @ 0.000060260 -0.000034746 0.000239410 -0.000069646 0.000190529 -0.000083019 0.000083008 0.000086654 0.000000087 -0.000002810 -0.000136159 0.000194905 0.000031397 -0.000106029 0.000246607 0.000024831 0.000019861 0.000010934 -0.000045190 -0.000022955 0.000205628 -0.000061403 -0.000274053 0.000217980 0.000009406 -0.000121477 -0.000008989 0.000124009 0.000147463 -0.000123684 -0.000022145 0.000127493 0.000047393 -0.000137149 -0.000103503 -0.000126644 -0.000127068 -0.000029264 -0.000008911 0.000062061 0.000148987 -0.000110216 -0.000014168 0.000298094 -0.000496796 -0.000066532 -0.000160767 0.000229350 0.000014019 0.000367186 -0.000582056 -0.000011860 -0.000083577 0.000034836 -0.000022956 0.000037486 0.000011654 -0.000052608 0.000040942 0.000022391 0.000067148 -0.000048226 -0.000046387 0.000064955 -0.000037265 -0.000027205 0.000033452 -0.000044436 0.000016422 0.000016776 -0.000000290 0.000022209 0.000018545 -0.000007584 0.000026133 0.000026905 -0.000100468 0.000080911 -0.000041940 -0.000141775 -0.000036417 0.000028416 0.000021600 0.000021634 -0.000010079 -0.000038316 0.000026101 0.000020368 0.000004596 -0.000004260 244.11679999999984 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288008 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13609.inp" -scrdir="/scratch/" chk=000288008-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 000288008 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 16 16 16 16 16 16 14 14 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 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 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 0 0 2 2 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 (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| 0.000525 0.000145 0.083426 0.031077 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.575166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.0546389907 204 480 204 67 67 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 30 30 30 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 0 244.11679999999984 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164072 0.000000 3.770197 4.157815 0.000000 3.798199 5.715688 7.202588 0.000000 6.188846 6.594433 9.749923 4.669055 0.000000 5.252545 3.913527 7.630073 6.401951 4.234450 0.000000 2.406011 3.518254 5.883894 2.366587 4.132313 4.272467 0.000000 4.528432 5.650127 8.198970 2.337756 2.333042 4.844101 2.373459 0.000000 2.425835 1.473373 3.067160 5.244887 7.177974 5.151684 3.427203 5.780587 0.000000 1.475727 3.160715 4.595830 2.812036 5.619545 5.204396 1.491425 3.735844 2.466219 0.000000 2.425955 2.416285 4.133005 4.011937 6.512682 5.400763 2.570920 4.828925 1.543443 1.551400 0.000000 1.487219 2.508489 2.475580 5.124867 7.277096 5.493081 3.503259 5.793837 1.545794 2.426040 2.425053 0.000000 2.471142 3.830561 1.470576 5.818470 8.617516 7.033918 4.684854 6.927787 2.571877 3.352099 3.264423 1.543617 0.000000 2.974501 3.048457 6.182376 3.612280 3.660255 2.892969 1.379572 2.724780 3.534173 2.500157 3.139802 3.748781 5.180281 0.000000 3.442711 4.939504 7.041720 1.258505 3.656446 5.166442 1.434204 1.397616 4.765651 2.496038 3.691991 4.737264 5.728571 2.456283 0.000000 4.233618 4.175840 7.505668 4.146870 2.445236 2.423730 2.431254 2.421161 4.870375 3.791594 4.471720 5.065800 6.513786 1.385564 2.888370 0.000000 4.969644 5.472781 8.526515 3.685472 1.262211 3.726254 2.873004 1.430852 5.957216 4.361222 5.270248 6.058395 7.384844 2.471097 2.546379 1.469510 0.000000 5.217466 4.478348 8.106454 5.624559 2.970235 1.264490 3.774967 3.794220 5.511504 4.981688 5.429987 5.780310 7.305293 2.487006 4.366094 1.478047 2.547660 0.000000 3.345525 2.128865 2.645941 6.133009 8.233674 6.024553 4.469786 6.819010 1.105440 3.399239 2.222120 2.198238 2.641228 4.603961 5.760494 5.920242 7.018266 6.487161 0.000000 2.108471 4.213588 5.035225 2.217582 5.967084 6.174345 2.064898 3.818485 3.342197 1.101314 2.225843 3.166650 3.687640 3.346565 2.431462 4.492984 4.753345 5.812316 4.117319 0.000000 3.022749 3.331461 4.067447 4.279601 7.378744 6.498189 3.391449 5.518520 2.185546 2.179703 1.102450 2.931452 3.252390 4.168465 4.267708 5.478298 6.141207 6.500410 2.413618 2.366858 0.000000 3.302227 2.463325 5.059560 4.181699 6.148064 5.049890 2.661054 4.658768 2.188029 2.223327 1.100780 3.351886 4.318457 2.996530 3.714740 4.167793 4.967511 5.048379 2.773641 2.882696 1.785138 0.000000 2.090661 2.607577 2.729436 5.830607 7.370109 5.142319 4.013379 6.168505 2.209324 3.245361 3.339487 1.106715 2.187810 3.931573 5.287653 5.107673 6.221185 5.586148 2.798139 4.072348 3.977320 4.114839 0.000000 2.646831 4.660535 2.151257 5.912327 8.785626 7.459488 5.011743 7.076296 3.513433 3.769040 4.071401 2.179013 1.106962 5.567513 5.903641 6.825967 7.589571 7.655513 3.723472 3.948656 4.084037 5.150391 2.554500 0.000000 2.799537 4.196325 2.058360 5.514550 8.790194 7.547285 4.702455 6.915941 2.758987 3.236235 3.002131 2.193615 1.103422 5.417602 5.613220 6.784896 7.535533 7.714349 2.702899 3.321593 2.635511 4.065921 3.106561 1.792135 0.000000 3.721888 0.989580 4.040122 6.613784 7.250004 4.086075 4.384349 6.472207 2.044280 4.004079 3.299747 2.800288 4.009478 3.791271 5.816471 4.806727 6.182409 4.872371 2.381828 5.054117 4.120583 3.419372 2.561394 4.814651 4.550040 0.000000 2.848904 2.056386 5.502057 4.475918 4.590174 2.603842 2.112196 3.822887 2.821306 2.657594 2.877180 3.180530 4.699147 1.099306 3.425156 2.161624 3.476976 2.713543 3.848668 3.696874 3.976948 2.781072 3.222568 5.205713 5.056534 2.716900 0.000000 5.355494 6.653476 9.048807 2.530833 2.519541 5.749086 3.295126 1.025817 6.714535 4.544033 5.672287 6.685453 7.726928 3.750551 2.058275 3.349759 2.096542 4.624929 7.733284 4.430279 6.256532 5.504681 7.095689 7.809789 7.649836 7.488450 4.848427 0.000000 4.116592 4.519454 0.989628 7.750843 10.017766 7.704029 6.337396 8.597752 3.652016 5.158707 4.851719 2.839265 2.030015 6.508091 7.516556 7.764390 8.831425 8.252856 3.350712 5.659166 4.925373 5.762754 2.711155 2.328404 2.869626 4.230983 5.782846 9.463011 0.000000 6.206904 5.581294 9.202831 6.183396 2.585227 2.077477 4.615660 4.086287 6.612093 5.930887 6.451147 6.856310 8.370176 3.442162 4.944607 2.186492 2.676134 1.113381 7.590156 6.676624 7.499570 6.020206 6.650887 8.673184 8.767831 5.960587 3.806183 4.737817 9.332595 0.000000 C10H12N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,3,2,5,4,1/CRV:2.3,3.3,5.3,9.3,10.3,13.1,16.1,17.1/rA:30OOOO1O1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s14;s5s8s16;s6s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110330 0.2558294 0.2040637 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= 8778 NPrTT= 45564 LenC2= 7827 LenP2D= 25959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.42D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -947.554275639453 -946.636340812770 0.917934826683 -947.346893545711 -0.710552732940 -947.863820334711 -0.516926789000 -947.936353631108 -0.072533296397 -947.976026517299 -0.039672886191 -947.979044172539 -0.003017655240 -947.979400101451 -0.000355928912 -947.979462727859 -0.000062626409 -947.979473959114 -0.000011231255 -947.979475484116 -0.000001525002 -947.979554120847 -0.000078636731 -947.979554260009 -0.000000139162 -947.979554316749 -0.000000056740 -947.979554483542 -0.000000166793 -947.979554505688 -0.000000022147 -947.979554508019 -0.000000002331 -947.979554508102 -0.000000000083 -947.979554508139 -0.000000000037 -947.979554508142 -0.000000000003 -947.979554508 20 9.438478703971e+02 -4.956236238519e+03 1.696354174623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 3.49D+02 8.14D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 2.09D+02 3.06D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 9.11D-01 9.33D-02. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 1.54D-03 3.84D-03. 73 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 3.72D-07 6.72D-05. 12 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 2.38D-11 4.74D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 3.31D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.981 -7.752 160.150 5.059 -6.685 84.236 326.118 -34.546 337.934 21.351 -19.020 137.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1959.700S 2018-04-15T00:10:44.000+02:00 -18.79995 -18.79469 -18.79162 -18.77463 -18.76121 -18.76062 -14.09317 -14.07009 -10.06964 -10.03400 -10.02091 -9.98956 -9.98639 -9.98576 -9.98283 -9.97330 -9.93961 -9.93828 -1.01233 -0.98534 -0.97263 -0.95808 -0.95654 -0.94958 -0.91736 -0.87031 -0.75831 -0.74535 -0.72208 -0.65748 -0.65008 -0.61831 -0.59932 -0.56949 -0.55294 -0.53629 -0.51487 -0.48972 -0.48213 -0.47638 -0.46730 -0.45377 -0.43582 -0.42939 -0.41815 -0.41601 -0.40112 -0.39653 -0.38660 -0.37594 -0.37283 -0.36155 -0.35739 -0.35479 -0.35145 -0.32602 -0.31707 -0.31311 -0.30648 -0.27151 -0.26337 -0.26274 -0.25335 -0.23921 -0.23408 -0.22999 -0.20394 -0.11368 -0.07506 -0.03582 -0.00112 0.01246 0.03461 0.04530 0.05514 0.06626 0.07035 0.07529 0.08577 0.09451 0.10039 0.10460 0.11429 0.12058 0.12201 0.13220 0.14343 0.15982 0.16462 0.16912 0.17524 0.18795 0.19559 0.19790 0.21361 0.21906 0.22661 0.23154 0.24594 0.25251 0.26396 0.26858 0.27980 0.28704 0.29375 0.29936 0.30350 0.31641 0.32071 0.32399 0.33834 0.34701 0.34819 0.35860 0.36786 0.37422 0.38117 0.39547 0.40206 0.41063 0.43140 0.44380 0.44959 0.45731 0.47135 0.47959 0.48652 0.49024 0.51930 0.53253 0.54497 0.55076 0.56717 0.58957 0.61681 0.63313 0.66519 0.67957 0.70571 0.71146 0.72380 0.72883 0.75152 0.75640 0.77236 0.77937 0.78367 0.79071 0.79448 0.81495 0.82548 0.84330 0.85493 0.86107 0.87632 0.90905 0.92027 0.92955 0.94218 0.95735 0.97261 0.98360 1.00367 1.01143 1.03482 1.05876 1.07417 1.08774 1.10698 1.13429 1.17259 1.18192 1.19715 1.20394 1.22611 1.29883 1.33545 1.36667 1.41476 1.50121 1.59838 1.64604 1.65256 1.70720 1.74416 1.75697 22.27640 22.37368 22.39681 22.48569 22.52121 22.54324 22.56809 22.59558 22.62590 22.71005 31.43570 31.46097 41.43935 41.48737 41.51654 41.52113 41.52824 41.54873 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.256236 -0.463910 -0.437589 -0.248945 -0.236234 -0.220735 -0.169790 -0.409606 -0.118501 -0.050099 -0.507706 -0.079616 -0.382341 -0.139914 0.232658 0.134939 0.108881 -0.187769 0.266755 0.277913 0.254159 0.281686 0.247454 0.233712 0.225422 0.357271 0.359762 0.366086 0.349169 0.213122 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 O O O O O O N N C C C C C C C C C C -0.256236 -0.106639 -0.088419 -0.248945 -0.236234 -0.220735 -0.169790 -0.043520 0.148254 0.227814 0.028139 0.167838 0.076793 0.219848 0.232658 0.134939 0.108881 0.025353 0.00000 2.41437290e+00 -1.78534552e-01 6.68517809e-02 1.83981474e+02 -7.75205905e+00 1.60149530e+02 5.05893734e+00 -6.68477646e+00 8.42359632e+01 -7.9454 -0.0006 -0.0005 0.0004 2.2402 5.4707 29.2966 34.2917 58.2314 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 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 29.2811 34.2522 58.2308 81.4797 100.6918 117.7385 151.1162 167.3344 174.8800 204.5944 207.8391 233.1925 253.5574 271.9393 283.0777 333.2828 338.7773 385.9259 395.8738 419.2818 437.8062 479.3485 492.7578 515.9051 572.6821 643.3562 673.6921 707.6705 717.8930 722.0312 741.4217 760.8074 790.3268 820.7937 846.8534 876.6851 901.9993 941.3594 958.5339 976.8750 987.5342 1002.7190 1023.6513 1047.4569 1053.7771 1069.3715 1091.8874 1114.0727 1140.4020 1155.4691 1188.3742 1221.4794 1248.6924 1267.8266 1287.4440 1295.3792 1315.2689 1320.6109 1331.5372 1333.7872 1345.5002 1362.5548 1368.5946 1376.4431 1405.7013 1446.1845 1455.9226 1469.0462 1569.5036 1618.0012 1645.9916 1666.8136 2955.6448 3005.3873 3018.2583 3030.0625 3046.8896 3079.1802 3083.4602 3086.9486 3115.4981 3517.0652 3578.5412 3580.6283 5.7612 7.4172 8.2336 7.8927 5.9891 4.5697 4.9898 6.8264 3.8948 4.0376 6.0753 5.8091 1.8215 2.0701 2.5463 1.1992 10.8092 3.1577 3.7986 5.9408 4.2415 3.4753 4.5856 7.9218 7.7833 5.6631 4.2147 2.9878 4.3860 4.7478 5.7807 5.3461 2.3524 3.1269 2.5591 3.6861 3.6089 2.8573 3.6696 1.5261 4.2251 2.9334 1.5074 2.2389 2.2010 2.4842 2.6148 4.3775 1.3579 1.2477 1.3937 5.0349 1.3445 1.3606 2.3850 1.3168 1.4007 1.3064 1.9047 1.6115 1.5243 1.2344 1.6729 1.4149 1.6968 1.7010 1.2064 1.0821 5.8119 5.4282 11.6636 6.0439 1.0875 1.0611 1.0869 1.0820 1.0684 1.0882 1.1038 1.0973 1.1029 1.0769 1.0668 1.0665 0.0029 0.0051 0.0164 0.0309 0.0358 0.0373 0.0671 0.1126 0.0702 0.0996 0.1546 0.1861 0.0690 0.0902 0.1202 0.0785 0.7309 0.2771 0.3507 0.6153 0.4790 0.4705 0.6560 1.2423 1.5040 1.3810 1.1270 0.8816 1.3318 1.4583 1.8722 1.8232 0.8657 1.2412 1.0813 1.6692 1.7300 1.4918 1.9865 0.8580 2.4277 1.7377 0.9307 1.4473 1.4400 1.6738 1.8367 3.2011 1.0405 0.9814 1.1597 4.4260 1.2352 1.2885 2.3292 1.3018 1.4276 1.3424 1.9896 1.6891 1.6259 1.3503 1.8462 1.5795 1.9755 2.0961 1.5066 1.3759 8.4351 8.3727 18.6182 9.8934 5.5976 5.6471 5.8339 5.8528 5.8438 6.0791 6.1835 6.1607 6.3075 7.8488 8.0491 8.0558 0.2663 0.8846 0.2682 5.4088 2.5276 2.6333 7.4775 8.7108 2.9871 23.2481 19.6990 0.9995 62.7803 97.8313 19.4723 134.5735 13.6282 8.0181 15.6452 15.6463 14.8462 2.3991 30.3480 39.9738 23.6879 7.7514 5.8900 13.9369 1.3784 8.7403 5.7795 5.7137 120.5235 19.9670 42.4002 35.1476 24.6297 40.7660 39.0258 2.9270 197.3747 47.7600 19.2180 80.9630 55.1956 2.6098 59.1853 38.0033 18.2267 22.1694 9.8088 25.4504 21.3857 10.9868 150.6549 8.0750 3.4709 4.5095 133.9976 162.2197 25.0013 6.3987 31.6358 2.3325 16.4865 61.0703 22.9603 8.6464 279.8823 121.6744 242.1355 760.5314 55.0734 30.8766 20.4503 15.7309 15.2581 2.7432 30.2021 103.4250 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