Gaussian 09 GINC-KIMIK2065 CBGUSER 000271060 EM64L-G09RevD.01 16-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 298.21709999999985 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13191.inp" -scrdir="/scratch/" chk=000271060.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271060 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 2 3 4 12 26 6 13 18 19 21 20 21 19 27 28 20 29 30 21 31 32 13 14 15 16 22 17 23 17 24 25 19 20 1.6859 1.4386 1.4537 1.7103 0.9697 1.2729 1.4335 1.3747 1.3861 1.3765 1.3684 1.3928 1.3545 1.0132 1.0365 1.3712 1.0094 1.0081 1.3739 1.0073 1.0078 1.4084 1.4028 1.4094 1.3933 1.0987 1.3921 1.0891 1.4037 1.0887 1.0919 1.4598 1.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 5 19 20 19 19 27 20 20 29 21 21 31 1 1 13 5 5 12 12 12 16 13 13 17 14 14 17 15 15 16 6 6 19 7 7 9 8 8 10 7 7 8 1 1 1 1 1 1 2 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 12 4 12 12 26 13 18 21 21 27 28 28 29 30 30 31 32 32 13 14 14 12 15 15 16 22 22 17 23 23 17 24 24 16 25 25 19 20 20 9 18 18 10 18 18 8 11 11 106.443 102.5527 102.2451 118.3971 109.3049 115.8503 115.4605 118.6156 119.5781 117.6221 116.7628 120.1189 123.6149 116.2532 120.3781 121.2271 118.3945 120.4862 120.3783 119.1112 121.3526 119.3276 119.3099 113.9004 125.6542 120.2985 120.476 119.5781 119.9458 119.4443 119.7338 120.8218 119.8923 120.1285 119.9791 120.5771 119.8217 119.6012 128.9311 115.4601 115.5975 114.8263 121.4306 123.743 115.4941 122.7872 121.7183 125.7934 117.5209 116.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 3 3 4 4 13 6 6 5 5 21 21 19 19 21 21 20 20 27 27 28 28 29 29 30 30 31 31 32 32 1 1 14 14 1 1 13 13 5 5 12 12 12 12 22 22 13 13 23 23 14 14 24 24 6 6 20 20 6 6 19 19 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 2 2 2 12 12 12 12 12 12 6 13 13 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 26 26 26 13 14 13 14 13 14 18 12 15 19 20 9 18 8 11 10 18 7 11 7 18 7 18 8 18 8 18 7 8 7 8 5 15 5 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 7 9 7 9 8 10 8 10 120.7123 -4.2975 -124.6569 67.0768 -111.7732 179.5922 0.7422 -43.5498 137.6002 -176.4389 -161.5419 22.881 5.6179 -175.6763 -179.9582 0.1499 0.5285 -179.4621 179.5677 -0.1868 -0.5116 179.4791 -0.9757 178.9133 -179.6138 0.2752 0.0469 179.8043 -179.7342 0.0232 -179.0986 0.9099 -0.9078 179.1007 4.815 -179.347 -176.3348 -0.4968 179.3561 -0.6109 0.4823 -179.4846 175.6037 -4.2902 0.2877 -179.6063 -0.2584 179.836 179.7084 -0.1972 -0.0595 179.9288 179.8333 -0.1784 0.0445 -179.9438 179.9503 -0.0381 177.9563 -1.9257 -0.748 179.37 -178.1108 2.1497 0.773 -178.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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= 11628 NPrTT= 59813 LenC2= 9922 LenP2D= 31462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.59D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01304 0.01430 0.01437 0.01519 0.01582 0.01713 0.01800 0.01845 0.01857 0.01915 0.01940 0.01969 0.02032 0.02037 0.02045 0.02069 0.02073 0.02074 0.02097 0.02114 0.02121 0.02143 0.02245 0.02274 0.02474 0.04940 0.08878 0.10768 0.13289 0.14688 0.15363 0.15907 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16030 0.16370 0.17515 0.18833 0.20970 0.21973 0.22663 0.24208 0.24791 0.24973 0.24989 0.24997 0.25000 0.25005 0.25047 0.25194 0.26336 0.29044 0.31029 0.33830 0.34569 0.34759 0.34920 0.34956 0.36557 0.37656 0.40403 0.41430 0.42233 0.43065 0.44962 0.45105 0.45539 0.45795 0.45968 0.46019 0.46261 0.46345 0.46412 0.46787 0.47870 0.48800 0.50406 0.50594 0.51578 0.52399 0.53432 0.54615 0.59517 0.74839 0.97697 1.45741 RFO step: Lambda=-5.73187549D-06. 1 2 3 0.00249336 0.00000567 0.00000000 0.00000141 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.50565 3.04662 3.07386 3.55514 1.89186 2.51758 2.67064 2.59247 2.58763 2.58581 2.56529 2.60589 2.56557 1.92942 1.95582 2.57971 1.92249 1.92660 2.58891 1.92150 1.92174 2.68137 2.64975 2.69662 2.66945 2.06826 2.65895 2.06693 2.67968 2.06755 2.07066 2.76212 2.75682 1.87652 1.86206 1.73820 2.06808 1.87515 2.01022 1.84207 2.00270 2.04752 2.03604 2.01942 2.05629 2.10724 2.11847 2.08145 2.06504 2.13667 2.07925 2.07915 2.12479 2.08685 2.02349 2.17238 2.05862 2.19702 2.02648 2.05923 2.09358 2.13037 2.10664 2.05657 2.11992 2.08706 2.09146 2.10466 2.11447 2.08398 2.08472 2.23824 2.02731 2.01743 2.05287 2.11966 2.11059 2.06485 2.14325 2.07507 2.23056 2.03256 2.02007 2.14652 -0.08902 -2.18467 1.17089 -1.93920 3.12396 0.01388 -0.81279 2.36031 -3.05626 -2.92266 0.27056 0.09086 -3.07401 3.13188 0.00299 0.00053 -3.14100 3.13424 -0.00134 -0.00137 3.14016 -0.03867 3.09029 -3.12863 0.00033 0.00478 3.14061 -3.12901 0.00682 -3.14089 0.00075 0.00104 -3.14050 0.06527 -3.12291 -3.11070 -0.01569 3.12321 -0.01646 0.01486 -3.12481 3.10095 -0.02944 0.01015 -3.12024 -0.00812 3.13164 3.13151 -0.01192 -0.00471 -3.13925 3.12527 -0.00928 0.00352 3.13807 -3.13623 -0.00168 3.11316 -0.01531 -0.00526 -3.13373 -3.11689 0.03075 0.00443 -3.13112 0.00071 0.00001 0.00007 -0.00003 0.00024 0.00069 0.00020 0.00043 0.00004 0.00001 0.00003 0.00002 -0.00006 0.00003 0.00004 0.00013 -0.00002 0.00001 0.00022 -0.00003 -0.00005 0.00015 -0.00011 0.00001 -0.00010 0.00001 -0.00016 -0.00002 -0.00008 -0.00001 -0.00004 0.00047 0.00013 0.00006 0.00000 0.00001 -0.00004 0.00008 -0.00011 0.00001 0.00007 0.00120 0.00017 0.00009 -0.00006 -0.00002 0.00008 0.00004 -0.00011 0.00007 -0.00002 -0.00002 0.00004 0.00005 0.00004 -0.00009 0.00011 -0.00011 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00070 -0.00057 -0.00013 -0.00039 -0.00009 0.00048 -0.00008 0.00006 0.00001 -0.00010 0.00005 0.00005 -0.00007 -0.00007 0.00005 0.00000 0.00000 0.00009 0.00010 0.00003 0.00003 -0.00023 0.00006 0.00012 0.00006 0.00003 -0.00006 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00006 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00008 0.00002 0.00008 0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00006 0.00002 -0.00002 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00085 0.00018 0.00020 0.00026 -0.00026 0.00005 0.00006 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00009 0.00014 0.00003 -0.00013 -0.00004 -0.00008 -0.00010 -0.00009 -0.00014 -0.00014 -0.00002 -0.00007 0.00007 -0.00011 -0.00004 -0.00015 -0.00005 -0.00006 -0.00009 -0.00001 -0.00040 0.00047 -0.00001 0.00013 0.00031 -0.00054 0.00132 0.00022 0.00043 0.00006 0.00009 0.00030 -0.00051 0.00017 0.00008 0.00010 -0.00018 0.00006 0.00001 -0.00007 -0.00002 0.00006 -0.00004 -0.00019 0.00008 0.00006 0.00004 0.00007 -0.00011 -0.00007 0.00011 -0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00038 -0.00030 -0.00010 -0.00029 0.00007 0.00021 -0.00024 0.00004 0.00020 -0.00016 0.00006 0.00010 0.00071 0.00049 0.00092 0.00076 0.00067 0.00042 0.00033 0.00042 0.00033 -0.00282 0.00205 0.00327 0.00024 -0.00036 -0.00051 0.00018 0.00009 -0.00035 0.00032 -0.00001 -0.00017 0.00027 -0.00032 -0.00100 0.00055 -0.00014 -0.00002 0.00030 -0.00020 0.00012 0.00045 0.00006 0.00002 -0.00037 0.00176 0.00066 0.00186 0.00076 -0.00063 0.00005 -0.00073 -0.00005 -0.00152 -0.00107 -0.00031 0.00014 0.00024 0.00043 -0.00046 -0.00027 -0.00012 0.00020 -0.00059 -0.00027 0.00017 -0.00016 -0.00002 -0.00035 -0.00092 -0.00020 -0.00033 0.00039 0.00075 0.00042 0.00024 -0.00009 0.00360 0.00005 0.00004 -0.00027 0.00082 0.00044 0.00008 0.00030 -0.00002 0.00004 0.00001 0.00010 0.00008 0.00018 -0.00005 0.00010 0.00020 0.00009 0.00042 0.00012 0.00010 0.00049 0.00006 0.00008 -0.00001 -0.00010 -0.00005 0.00004 0.00016 0.00006 0.00002 0.00085 0.00028 0.00127 -0.00134 0.00018 -0.00046 -0.00029 0.00080 -0.00282 0.00078 0.00065 0.00029 0.00009 -0.00080 0.00101 -0.00017 0.00008 -0.00063 0.00054 -0.00018 -0.00007 0.00025 -0.00009 0.00009 0.00000 0.00012 -0.00007 -0.00009 -0.00011 -0.00026 0.00037 0.00009 -0.00017 0.00008 0.00020 -0.00014 -0.00006 -0.00010 0.00002 0.00008 0.00028 -0.00034 0.00006 -0.00021 -0.00036 0.00056 0.00025 -0.00006 -0.00019 -0.00002 0.00004 -0.00002 -0.00310 -0.00249 -0.00295 0.00082 0.00092 0.00220 0.00229 0.00198 0.00207 -0.00116 -0.00209 -0.00110 0.00073 0.00054 -0.00111 0.00005 0.00033 -0.00107 0.00046 0.00009 -0.00039 0.00099 0.00091 -0.00025 0.00010 -0.00107 -0.00055 -0.00020 0.00002 0.00037 0.00031 -0.00092 0.00084 -0.00039 -0.00001 -0.00089 -0.00011 -0.00100 -0.00018 -0.00008 -0.00007 0.00002 0.00034 -0.00011 0.00130 0.00085 0.00086 0.00022 0.00076 0.00012 -0.00058 -0.00040 -0.00012 0.00006 -0.00055 -0.00072 0.00010 -0.00008 -0.00049 0.00072 -0.00030 0.00091 0.00039 0.00001 0.00023 -0.00015 0.00274 0.00023 0.00024 -0.00001 0.00056 0.00049 0.00014 0.00028 0.00001 0.00005 0.00002 0.00009 0.00005 0.00009 0.00009 0.00014 0.00007 0.00005 0.00034 0.00003 0.00001 0.00035 -0.00008 0.00006 -0.00007 -0.00003 -0.00016 0.00000 0.00001 0.00001 -0.00003 0.00075 0.00028 0.00087 -0.00087 0.00017 -0.00033 0.00002 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2.59275 2.58764 2.58586 2.56530 2.60598 2.56562 1.92951 1.95591 2.57985 1.92256 1.92665 2.58925 1.92153 1.92175 2.68172 2.64967 2.69669 2.66938 2.06823 2.65879 2.06693 2.67969 2.06756 2.07063 2.76287 2.75710 1.87739 1.86120 1.73837 2.06775 1.87517 2.01048 1.84056 2.00370 2.04860 2.03638 2.01959 2.05578 2.10775 2.11846 2.08162 2.06450 2.13704 2.07913 2.07909 2.12497 2.08674 2.02364 2.17234 2.05855 2.19703 2.02645 2.05916 2.09339 2.13064 2.10666 2.05651 2.11995 2.08724 2.09135 2.10459 2.11441 2.08398 2.08477 2.23891 2.02667 2.01738 2.05236 2.11938 2.11135 2.06486 2.14323 2.07508 2.23038 2.03266 2.02014 2.14412 -0.09101 -2.18670 1.17247 -1.93760 3.12657 0.01650 -0.81039 2.36272 -3.06025 -2.92270 0.27273 0.09184 -3.07383 3.13025 0.00321 0.00094 3.14076 3.13502 -0.00127 -0.00193 3.14142 -0.03808 3.08903 -3.12799 -0.00088 0.00421 3.14072 -3.12919 0.00731 -3.14014 -0.00010 0.00189 -3.14126 0.06702 -3.12315 -3.10895 -0.01593 3.12240 -0.01650 0.01406 -3.12484 3.09976 -0.03062 0.01114 -3.11925 -0.00703 3.13228 3.13181 -0.01206 -0.00541 -3.13946 3.12456 -0.00949 0.00314 3.13719 -3.13616 -0.00211 3.11175 -0.01480 -0.00588 -3.13243 -3.11574 0.03118 0.00490 -3.13136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001204 0.000177 0.008603 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.879531e-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 R32 R33 1 1 1 1 2 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 2 3 4 12 26 6 13 18 19 21 20 21 19 27 28 20 29 30 21 31 32 13 14 15 16 22 17 23 17 24 25 19 20 1.8551 1.6122 1.6266 1.8813 1.0011 1.3322 1.4132 1.3719 1.3693 1.3683 1.3575 1.379 1.3576 1.021 1.035 1.3651 1.0173 1.0195 1.37 1.0168 1.0169 1.4189 1.4022 1.427 1.4126 1.0945 1.4071 1.0938 1.418 1.0941 1.0957 1.4617 1.4588 -DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 6 5 19 20 19 19 27 20 20 29 21 21 31 1 1 13 5 5 12 12 12 16 13 13 17 14 14 17 15 15 16 6 6 19 7 7 9 8 8 10 7 7 8 1 1 1 1 1 1 2 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 12 4 12 12 26 13 18 21 21 27 28 28 29 30 30 31 32 32 13 14 14 12 15 15 16 22 22 17 23 23 17 24 24 16 25 25 19 20 20 9 18 18 10 18 18 8 11 11 107.5164 106.6884 99.5918 118.4924 107.4383 115.1772 105.5427 114.7463 117.3141 116.6564 115.7045 117.8165 120.7362 121.3793 119.2583 118.3179 122.4223 119.1323 119.1263 121.7415 119.5675 115.9375 124.468 117.9502 125.8801 116.1088 117.9854 119.9532 122.0613 120.7018 117.8327 121.4622 119.5799 119.8318 120.5882 121.15 119.4032 119.4455 128.2417 116.156 115.5901 117.6205 121.4477 120.9277 118.3072 122.799 118.8929 127.8017 116.4569 115.7414 -DE/DX = 0.0001|-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 = 0.0012|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 4 12 2 2 3 3 4 4 13 6 6 5 5 21 21 19 19 21 21 20 20 27 27 28 28 29 29 30 30 31 31 32 32 1 1 14 14 1 1 13 13 5 5 12 12 12 12 22 22 13 13 23 23 14 14 24 24 6 6 20 20 6 6 19 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 2 2 2 12 12 12 12 12 12 6 13 13 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 26 26 26 13 14 13 14 13 14 18 12 15 19 20 9 18 8 11 10 18 7 11 7 18 7 18 8 18 8 18 7 8 7 8 5 15 5 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 7 9 7 9 8 10 8 122.9863 -5.1004 -125.1722 67.0868 -111.1079 178.9897 0.795 -46.5695 135.2358 -175.1108 -167.4563 15.502 5.2062 -176.1279 179.4433 0.1711 0.0302 180.0338 179.579 -0.0768 -0.0785 179.918 -2.2159 177.0603 -179.2573 0.0189 0.2741 179.9437 -179.279 0.3905 -179.9599 0.0432 0.0596 -179.9373 3.7395 -178.9297 -178.2298 -0.8989 178.9468 -0.9432 0.8514 -179.0386 177.6712 -1.6867 0.5814 -178.7765 -0.4654 179.4297 179.422 -0.6828 -0.2697 -179.866 179.0647 -0.5317 0.2017 179.7979 -179.6926 -0.0964 178.371 -0.8772 -0.3012 -179.5495 -178.5844 1.7617 0.2538 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 298.21709999999985 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.685936 0.000000 1.438556 2.506960 0.000000 1.453737 2.453788 2.484339 0.000000 2.885316 3.100763 4.290049 2.792230 0.000000 4.101636 3.999314 5.514720 3.926654 1.272876 0.000000 6.128610 5.861931 7.459919 5.126959 4.299021 3.788207 0.000000 7.255076 6.782471 8.679210 6.627124 4.758841 3.675073 2.465165 0.000000 4.003460 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22757 0.97491 1.00623 1.16748 0.35071 1.80082 1.79807 1.79997 0.20705 0.20863 0.20802 0.76273 0.72719 0.74992 0.20997 0.45450 0.43324 1.13234 0.85947 0.93898 0.93598 1.12756 1.08492 1.24750 0.36352 0.38915 0.52366 1.13253 0.85900 0.96248 1.01015 1.04314 1.19678 1.17343 0.30582 0.43987 0.40046 1.13248 0.85913 0.94892 1.02004 1.04438 1.22107 1.16118 0.33186 0.46777 0.40370 1.15970 0.83020 0.87796 0.83128 0.89249 0.91874 1.10743 0.01420 0.31397 0.25635 1.15971 0.83022 0.88668 0.78380 0.92752 0.84047 1.15052 -0.00701 0.26801 0.22279 1.15966 0.83046 0.87546 0.72892 0.91255 0.95980 1.08206 -0.01222 0.33393 0.26103 1.15966 0.83047 0.87486 0.73402 0.99087 0.94912 1.01476 0.11448 0.31868 0.14835 1.15911 0.83118 0.82626 0.77238 1.04416 1.12708 0.97285 0.24981 0.47876 0.17646 1.15905 0.83132 0.82250 0.73475 1.02086 1.17732 0.96364 0.19476 0.50679 0.19463 1.15906 0.83135 0.82515 0.71904 0.96670 1.17964 1.01401 0.18980 0.51026 0.17783 1.17414 0.81382 0.74372 0.57985 0.96157 0.87515 0.86490 0.06797 0.12035 0.06315 1.17441 0.81382 0.77311 0.32032 0.85884 0.83923 0.87683 -0.00051 0.07878 -0.03485 1.17438 0.81402 0.75635 0.54812 0.92584 0.81108 0.88020 0.09532 0.13716 0.09328 1.17433 0.81407 0.75508 0.51761 0.94406 0.82729 0.86495 0.08480 0.17906 0.14141 1.17436 0.81414 0.75528 0.52202 0.94462 0.82079 0.86244 0.12967 0.15268 0.05421 1.17442 0.81409 0.76112 0.52297 0.92024 0.81337 0.87517 -0.04669 0.19498 0.16140 1.17415 0.81419 0.74856 0.34163 0.84777 0.91133 0.88817 0.06059 0.25049 0.06365 1.17447 0.81411 0.78112 0.25314 0.87131 0.76262 0.89463 -0.01678 0.17974 0.09506 1.17448 0.81406 0.78170 0.27691 0.89788 0.75577 0.87094 0.05542 0.17200 0.02695 1.17449 0.81438 0.78578 0.24263 0.86011 0.77158 0.87767 0.01395 0.18478 0.27125 0.50620 0.20837 0.51227 0.22217 0.51627 0.23641 0.51627 0.24505 0.47695 0.12438 0.49111 0.18640 0.45653 0.08238 0.49168 0.17905 0.49014 0.17296 0.49279 0.17457 0.49256 0.17483 3.2984 -2.0740 -4.5545 5.9937 -106.4881 -128.3609 -123.4079 17.3173 13.6431 5.5931 12.9309 -8.9419 -3.9889 17.3173 13.6431 5.5931 218.1648 33.3439 -124.3937 21.0946 -20.0911 -60.6202 76.1961 -10.8094 -25.0588 5.4620 -5576.8124 -813.2583 -1653.3880 180.6420 657.1381 -284.1065 -294.3642 405.3453 -287.2777 -1394.2684 -1564.7453 -414.3013 -88.4514 179.3697 -41.1246 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 0 298.21709999999985 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.855112 0.000000 1.612201 2.800175 0.000000 1.626617 2.796498 2.783361 0.000000 3.035966 3.256849 4.587218 3.050599 0.000000 4.340023 4.262008 5.893179 4.264310 1.332248 0.000000 6.259988 5.994787 7.808597 5.277431 4.253950 3.767480 0.000000 7.482637 7.041127 9.092651 6.896512 4.776739 3.669031 2.467198 0.000000 4.038122 4.130321 5.546679 2.947429 2.706637 3.009892 2.332801 4.188258 0.000000 7.013785 6.607348 8.560027 6.885476 4.053487 2.723683 4.175145 2.337492 4.877583 0.000000 8.534983 8.101361 10.097556 7.604609 6.292331 5.481082 2.328014 2.327973 4.660753 4.665140 0.000000 1.881301 2.853735 2.820702 2.964603 2.427004 3.597764 6.536206 7.189640 4.567497 6.185438 8.675954 0.000000 2.861304 3.386238 4.132379 3.450755 1.413244 2.312665 5.656771 5.974539 4.024989 4.819191 7.646774 1.418918 0.000000 2.795182 3.802364 2.990679 4.067838 3.747634 4.800724 7.920890 8.455202 5.952518 7.234765 10.034564 1.402189 2.496290 0.000000 4.167035 4.643923 5.231072 4.825050 2.529327 2.825853 6.501862 6.337229 5.183197 4.732575 8.263862 2.414903 1.426992 2.843296 0.000000 4.120491 4.948170 4.395329 5.274419 4.278351 5.047746 8.517891 8.687766 6.767286 7.154048 10.482882 2.412579 2.869191 1.412615 2.460652 0.000000 4.650887 5.281712 5.329544 5.571653 3.792902 4.226426 7.884068 7.725977 6.431153 6.011384 9.670484 2.770601 2.463009 2.446205 1.407055 1.418028 0.000000 5.081337 4.857403 6.690402 4.636251 2.309600 1.371875 2.469787 2.473162 2.453445 2.432344 4.115871 4.732296 3.573527 6.026965 4.181807 6.382376 5.586277 0.000000 5.014778 4.854538 6.597778 4.166375 2.890096 2.549671 1.369315 2.831078 1.357641 3.725402 3.567603 5.173749 4.295664 6.554737 5.201396 7.156072 6.565977 1.461650 0.000000 6.483869 6.105796 8.084586 6.093586 3.620245 2.403069 2.810054 1.357491 3.732770 1.365125 3.550435 5.985779 4.712965 7.199984 5.000832 7.366192 6.383094 1.458848 2.471172 0.000000 7.307210 6.916815 8.894562 6.475716 4.941558 4.112030 1.368350 1.378978 3.565160 3.570754 1.369994 7.341089 6.284273 8.688387 6.901132 9.116242 8.308022 2.745891 2.329944 2.316938 0.000000 2.869589 3.968271 2.446394 4.240442 4.593782 5.740415 8.629313 9.352934 6.531400 8.243632 10.813434 2.167142 3.472438 1.094476 3.937275 2.198806 3.453137 6.898791 7.281409 8.134996 9.490136 0.000000 5.025799 5.343099 6.219521 5.479822 2.771839 2.535077 6.205392 5.681411 5.262796 3.890150 7.740299 3.404044 2.165662 3.936928 1.093770 3.458222 2.186927 3.799530 5.007627 4.346604 6.405385 5.030758 0.000000 4.969835 5.815987 4.955330 6.184763 5.372131 6.122294 9.610007 9.744715 7.837582 8.133015 11.567946 3.409082 3.963280 2.174907 3.451027 1.094102 2.187885 7.464856 8.248354 8.414040 10.200915 2.537973 4.363835 0.000000 5.746523 6.322266 6.381691 6.638329 4.688791 4.904285 8.607071 8.191771 7.327718 6.289269 10.245859 3.866329 3.450707 3.436272 2.166642 2.176957 1.095745 6.239787 7.335688 6.851136 8.902299 4.360814 2.516000 2.513473 0.000000 2.332166 1.001129 3.422509 2.659855 3.300937 4.192249 5.278953 6.536963 3.498634 6.426418 7.372145 3.517217 3.816496 4.628481 5.147457 5.762665 5.965215 4.503905 4.259633 5.749992 6.261833 4.840058 5.715298 6.685478 7.001853 0.000000 4.504636 4.642057 5.879001 3.177983 3.675792 4.027301 2.488662 4.734550 1.021003 5.745525 4.714330 5.317121 4.934361 6.673776 6.136959 7.583798 7.341679 3.366428 2.044337 4.515017 3.847877 7.145193 6.253450 8.632078 8.261940 3.896747 0.000000 3.068836 3.397194 4.604855 2.095037 1.982705 2.708077 3.283210 4.816235 1.034977 5.044287 5.594387 3.562298 3.155454 4.937565 4.413553 5.803434 5.575978 2.662854 2.085820 4.096706 4.410673 5.500586 4.663401 6.861044 6.526697 2.948313 1.792788 0.000000 8.022662 7.553736 9.565049 7.886220 5.070565 3.740817 4.753235 2.524880 5.762383 1.017337 4.760491 7.174224 5.801092 8.184569 5.609957 8.026507 6.826552 3.358129 4.532213 2.063027 3.891337 9.205548 4.698144 8.969743 6.995675 7.353843 6.575061 6.007341 0.000000 6.514671 6.173234 7.999202 6.581657 3.589040 2.321712 4.747102 3.254454 4.982594 1.019514 5.559161 5.485181 4.104332 6.428569 3.843966 6.245031 5.066458 2.581715 4.023661 2.055085 4.370092 7.463085 2.974072 7.194132 5.308445 6.141884 5.935675 4.936991 1.785097 0.000000 9.358079 8.867002 10.939361 8.504769 6.959885 6.016148 3.254164 2.489206 5.569228 4.732146 1.016816 9.374042 8.265324 10.704445 8.754824 11.056808 10.154769 4.692909 4.388833 3.837680 2.065704 11.530542 8.133130 12.129807 10.648831 8.174981 5.694879 6.459096 4.607215 5.704749 0.000000 8.694690 8.301852 10.207131 7.631419 6.718366 6.066754 2.497409 3.257248 4.729167 5.574249 1.016942 9.030273 8.109936 10.413314 8.848372 10.968506 10.249004 4.698384 3.859052 4.374712 2.065745 11.124137 8.411094 12.059473 10.889105 7.498723 4.560970 5.732029 5.740869 6.420383 1.776536 0.000000 0.5262716 0.1635395 0.1310990 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= 232 232 232 232 232 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 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= 11628 NPrTT= 59813 LenC2= 9853 LenP2D= 31140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.21D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.50264235270 -1392.70685440019 -0.204212047491 -1392.86184971352 -0.154995313324 -1391.39475740929 1.467092304227 -1392.98727428976 -1.592516880467 -1393.05927463888 -0.072000349119 -1393.12401761295 -0.064742974076 -1393.12630266454 -0.002285051584 -1393.12682037100 -0.000517706461 -1393.12688575380 -0.000065382806 -1393.12689489799 -0.000009144185 -1393.12685937681 0.000035521182 -1393.12686257533 -0.000003198523 -1393.12686092132 0.000001654006 -1393.12686340276 -0.000002481433 -1393.12686346791 -0.000000065153 -1393.12686347133 -0.000000003421 -1393.12686347158 -0.000000000250 -1393.12686347158 -0.000000000005 -1393.12686347157 0.000000000014 -1393.12686347 20 1.389316462087e+03 -6.946402428153e+03 2.326454314616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29767806e+00 -8.15966849e-01 -1.79188784e+00 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 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028524702 0.008376487 -0.097815222 -0.011987385 0.045102810 -0.043087050 -0.162899737 0.036440476 0.088215137 0.137423069 -0.051200572 0.102744308 -0.035857718 0.002794620 0.034800389 0.028033124 -0.005807477 -0.042507429 0.001599032 -0.000587136 -0.005538141 0.003529967 0.001906132 0.008238772 -0.020659015 -0.005499419 -0.001545187 -0.003971980 -0.000064770 0.005415754 -0.007822045 -0.000958171 -0.000956891 -0.019551859 -0.042777140 -0.050699968 0.030168291 0.006949675 0.003705899 -0.011785624 0.009772889 0.014895242 0.005896586 -0.000365084 -0.003093984 -0.007089330 -0.004205997 -0.003764701 -0.003773411 -0.005886067 -0.008216077 0.003888971 -0.000911538 -0.002506206 0.017563385 0.004122762 0.002556325 0.013329843 0.001837631 0.000352918 -0.016916545 -0.003725300 -0.005878060 0.002535080 0.000106813 -0.000669871 0.004227496 -0.000015640 -0.000136431 -0.003610367 -0.000712341 0.000199864 -0.000585430 -0.001677370 -0.001959248 0.019365198 0.002698429 0.007698960 0.009807753 0.001848100 0.002489860 0.000701180 0.002324537 -0.005855455 0.009470394 0.001379782 -0.000920130 -0.010836319 -0.001185065 0.003979288 0.002361823 -0.001060032 -0.009312890 -0.001079130 0.000977976 0.009170223 0.162899737 0.031684512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1393.20812899683 -1393.20818861352 -0.000059616685 -1393.20813020411 0.000058409408 -1393.20819152574 -0.000061321634 -1393.20819556168 -0.000004035941 -1393.20817097911 0.000024582577 -1393.20817244697 -0.000001467867 -1393.20816863421 0.000003812761 -1393.20817330016 -0.000004665951 -1393.20817352299 -0.000000222828 -1393.20817353222 -0.000000009230 -1393.20817353260 -0.000000000382 -1393.20817353258 0.000000000018 -1393.20817353266 -0.000000000079 -1393.20817353262 0.000000000042 -1393.20817353 15 1.387744119254e+03 -6.862842568846e+03 2.285926688259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319308 -18.796921 -18.780891 -18.779360 -14.057495 -14.039700 -14.032393 -14.032221 -14.020997 -14.000870 -13.997643 -10.020412 -10.006215 -10.003768 -9.971138 -9.969140 -9.952205 -9.940447 -9.935623 -9.932540 -9.931041 -7.909269 -5.928896 -5.927973 -5.926465 -1.000903 -0.954360 -0.934018 -0.914455 -0.895868 -0.884207 -0.870322 -0.820267 -0.817119 -0.794300 -0.763335 -0.725410 -0.697257 -0.652925 -0.637095 -0.602995 -0.598941 -0.564341 -0.555278 -0.542642 -0.524817 -0.499602 -0.493154 -0.482412 -0.478947 -0.463129 -0.444070 -0.435735 -0.431304 -0.425445 -0.419824 -0.413749 -0.410133 -0.407078 -0.386177 -0.369168 -0.364199 -0.352407 -0.345951 -0.340011 -0.337639 -0.321308 -0.277264 -0.274446 -0.272804 -0.265713 -0.260317 -0.256711 -0.254814 -0.245990 -0.232594 -0.219641 -0.218193 -0.201494 -0.194303 -0.122486 -0.113651 -0.081228 -0.046926 -0.038548 -0.036511 -0.017047 -0.000527 0.010448 0.051729 0.054012 0.061174 0.085463 0.086211 0.095850 0.097324 0.103502 0.107306 0.117335 0.134707 0.148538 0.148838 0.159735 0.166126 0.183182 0.194012 0.200571 0.211661 0.222559 0.234198 0.237604 0.241382 0.245466 0.253021 0.256502 0.264461 0.267373 0.292586 0.306798 0.315102 0.316251 0.324236 0.330651 0.334218 0.338169 0.342090 0.348255 0.352216 0.357642 0.369854 0.374521 0.377885 0.385082 0.389388 0.392580 0.398621 0.408873 0.413202 0.418068 0.429242 0.431904 0.443241 0.451847 0.464621 0.468042 0.473805 0.481865 0.487496 0.496716 0.518641 0.531789 0.536918 0.554245 0.561958 0.562845 0.578478 0.590345 0.593707 0.606989 0.611522 0.614163 0.636146 0.639605 0.642518 0.656272 0.669427 0.679366 0.685803 0.697702 0.700789 0.724446 0.736740 0.759974 0.769583 0.782746 0.798668 0.809373 0.813253 0.848060 0.855756 0.859284 0.878565 0.891175 0.914721 0.920086 0.925089 0.934120 0.955224 0.972198 0.976803 0.990993 0.995951 1.019698 1.035067 1.043498 1.065529 1.085475 1.125374 1.130562 1.150869 1.189186 1.214892 1.232351 1.270522 1.299145 1.352170 1.368315 1.387664 1.423625 1.442353 1.499291 1.523818 1.544423 1.575436 1.668052 5.021233 5.065053 5.109027 7.335716 22.255923 22.309182 22.439018 22.525029 22.548616 22.554258 22.642532 22.647193 22.668960 22.752967 31.434402 31.453976 31.484120 31.491812 31.542508 31.558909 31.597215 41.360566 41.430155 41.472398 191.567574 121.098475 29.118968 29.118485 29.118002 22.045584 22.045415 22.045300 22.045644 22.044114 22.045719 22.045629 15.958616 15.956433 15.956918 15.954190 15.952132 15.953121 15.954471 15.955894 15.955915 15.954577 18.408787 17.471269 17.477080 17.478107 2.575243 1.980251 1.902791 2.770944 2.861691 1.949468 1.936180 1.790368 1.838688 2.124321 1.814043 1.853384 1.773065 2.236298 2.146588 1.718661 1.716211 1.715378 1.606511 1.518526 1.611061 1.519168 1.466140 1.562206 1.881476 2.087453 1.617123 1.755116 1.574729 1.839170 1.212012 1.526666 1.930794 1.874968 1.284226 1.864850 1.920619 1.320234 1.349032 1.625045 1.545065 1.413595 2.050914 2.014689 1.936659 1.989080 1.416324 2.028277 2.327595 2.254894 1.740697 1.918341 1.799594 1.732032 1.894759 2.052372 3.134607 2.153179 1.999135 1.955875 2.308021 1.987687 2.920799 2.791605 1.554885 1.441965 1.482701 2.009312 1.466922 1.348507 2.199826 1.356363 1.352615 1.213827 1.623252 1.910451 1.803460 1.773422 2.096710 1.887485 1.987733 2.033760 1.313168 1.249330 1.479115 1.414470 1.345152 1.559834 1.553287 1.375476 1.522678 1.923155 1.401969 1.540598 1.627944 1.565667 2.294947 1.453500 1.546298 2.204821 1.597966 2.111864 2.104983 1.768374 2.005879 2.075823 1.781325 1.997662 1.918640 2.408707 2.124330 2.432369 2.082323 1.623844 2.588770 2.405223 2.336912 2.113948 2.433503 2.364949 2.773655 1.812877 2.187889 2.401467 2.517723 2.864386 2.569876 2.442135 2.141956 2.388388 2.573493 2.951118 2.503869 2.527411 2.787893 2.153502 2.336586 2.209164 2.458935 2.265647 2.651073 2.265524 2.186487 2.473906 2.548310 2.186174 2.529122 2.523417 2.634283 2.749949 2.740516 2.613816 2.557692 2.642297 2.867679 2.716187 2.904483 2.628477 2.889651 3.198303 2.834820 2.792438 2.845418 2.948628 2.822972 3.042330 2.905953 3.048456 2.827170 2.809937 2.949731 2.632606 2.971626 2.719565 2.750721 3.383766 2.932979 2.806841 2.749766 3.591838 4.195428 3.876860 3.579049 3.466402 3.598647 4.197389 4.510009 3.822303 4.179915 4.825326 13.804663 13.878067 13.877866 29.711953 57.410623 57.414218 57.401601 57.409099 57.404003 57.404623 57.395427 57.394444 57.392201 57.383726 80.071759 80.076781 80.081448 80.074269 80.073263 80.070471 80.044856 105.860658 105.852689 105.850305 495.351700 1.387744119254D+03 PT4690.200S 2018-03-16T08:03:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H 1.172070 -0.603077 -0.523660 -0.590551 -0.202333 -0.062702 -0.131655 -0.135264 -0.638038 -0.605612 -0.572825 -0.264605 0.300024 -0.235754 -0.302653 -0.230226 -0.191063 -0.100548 0.190583 0.173891 0.003366 0.285433 0.265556 0.247315 0.238681 0.398664 0.322489 0.461092 0.329265 0.336896 0.332639 0.332602 0.00000 -14.03970 -14.03239 -14.03222 -14.02100 -14.00087 -13.99764 -10.02041 -10.00621 -10.00377 -9.97114 -9.96914 -9.95220 -9.94045 -9.93562 -9.93254 -9.93104 -7.90927 -5.92890 -5.92797 -5.92646 -1.00090 -0.95436 -0.93402 -0.91445 -0.89587 -0.88421 -0.87032 -0.82027 -0.81712 -0.79430 -0.76334 -0.72541 -0.69726 -0.65292 -0.63709 -0.60300 -0.59894 -0.56434 -0.55528 -0.54264 -0.52482 -0.49960 -0.49315 -0.48241 -0.47895 -0.46313 -0.44407 -0.43573 -0.43130 -0.42544 -0.41982 -0.41375 -0.41013 -0.40708 -0.38618 -0.36917 -0.36420 -0.35241 -0.34595 -0.34001 -0.33764 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97830 1.00463 1.15988 0.56621 1.79659 1.79599 1.79696 0.20801 0.21006 0.20891 0.70531 0.67523 0.70030 0.27027 0.50722 0.44709 1.13265 0.85918 0.96570 0.95974 1.10768 1.03839 1.19237 0.37215 0.41015 0.51123 1.13287 0.85884 0.98451 1.01331 0.89616 1.19183 1.17310 0.31473 0.48153 0.45546 1.13284 0.85892 0.97675 1.01840 0.98161 1.18107 1.10507 0.36570 0.48951 0.43259 1.15980 0.83014 0.88259 0.84758 0.88542 0.93554 1.06430 0.04249 0.32480 0.25853 1.15983 0.83013 0.89195 0.80660 0.92099 0.85119 1.10534 0.01487 0.28174 0.22596 1.15963 0.83047 0.87560 0.71913 0.92283 0.96635 1.07883 -0.02253 0.32941 0.25044 1.15963 0.83047 0.87565 0.72474 1.00351 0.95090 1.01250 0.11663 0.30558 0.13212 1.15914 0.83114 0.82860 0.78137 1.04066 1.11773 0.97571 0.23096 0.47512 0.18464 1.15906 0.83131 0.82214 0.74515 1.01705 1.16816 0.97044 0.19962 0.49548 0.19966 1.15908 0.83133 0.82610 0.72613 0.96613 1.17049 1.01422 0.18796 0.49910 0.19442 1.17443 0.81377 0.74593 0.65068 0.95127 0.82887 0.79442 0.05970 0.15478 0.05920 1.17439 0.81389 0.77253 0.32047 0.86761 0.83331 0.87849 -0.01664 0.09807 -0.05417 1.17439 0.81405 0.75759 0.55014 0.92393 0.80333 0.88615 0.08942 0.14641 0.09192 1.17437 0.81408 0.75568 0.52814 0.94132 0.81260 0.86213 0.07690 0.18266 0.13828 1.17440 0.81416 0.75577 0.53619 0.93867 0.80890 0.85792 0.12720 0.17006 0.05204 1.17444 0.81412 0.75947 0.52894 0.90957 0.80552 0.88193 -0.03893 0.20234 0.15599 1.17415 0.81418 0.75021 0.35145 0.85314 0.89838 0.89445 0.03703 0.24190 0.06826 1.17445 0.81410 0.78213 0.24171 0.87798 0.76659 0.89383 -0.02156 0.18006 0.10436 1.17445 0.81405 0.78259 0.26022 0.90360 0.75949 0.87417 0.06121 0.16669 0.03276 1.17446 0.81434 0.78721 0.23243 0.86582 0.77587 0.88141 0.01139 0.18380 0.26191 0.50481 0.19940 0.51035 0.22984 0.51345 0.24114 0.51420 0.25163 0.47472 0.14736 0.48735 0.18911 0.45438 0.10062 0.48716 0.18207 0.48189 0.17188 0.48766 0.17643 0.48743 0.17607 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 S O O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H 1.000642 -0.549251 -0.502350 -0.542468 -0.231192 -0.088593 -0.110152 -0.111740 -0.625061 -0.608051 -0.574960 -0.233068 0.312039 -0.237333 -0.286157 -0.235311 -0.193391 -0.083151 0.186352 0.170783 0.011359 0.295790 0.259813 0.245405 0.234167 0.377920 0.323542 0.445003 0.330773 0.346225 0.335916 0.336498 0.00000 1.72172111e+00 -8.33308256e-01 -2.00364638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3762 -2.1181 -5.0928 7.0408 -107.5976 -129.6352 -126.2336 16.4690 14.6905 7.1205 13.5578 -8.4797 -5.0781 16.4690 14.6905 7.1205 242.2681 33.4574 -147.0053 26.1630 -24.3095 -74.4662 85.2575 -10.1519 -26.8638 6.9235 -5784.1147 -836.4885 -1890.6107 203.7803 778.2582 -251.7290 -328.9453 523.9539 -296.6665 -1426.4834 -1639.5945 -433.0764 -97.9399 204.3197 -38.2655 0 -1393.2081735 3.728E-9 1.592E-4 10.0799215,-6.3044721,-3.7754494,12.2443339,10.9220392,5.2939305 C01 [X(C10H11N7O3S1)] 1.7217211 -0.8333083 -2.0036464 @ -0.000389245 -0.000452220 0.000173790 0.000020380 0.000501150 -0.000458391 0.000023610 -0.000047413 0.000099526 0.000073844 -0.000039962 -0.000002957 -0.000560112 -0.000323636 0.000244802 0.000451082 -0.000109305 -0.000268690 -0.000078684 -0.000022101 -0.000002844 -0.000069380 -0.000001222 -0.000009297 0.000247829 0.000040684 0.000213664 0.000086231 -0.000071663 -0.000255426 0.000296693 0.000094521 0.000062396 -0.000176859 0.000080277 0.000139221 -0.000174580 0.000187120 -0.000176064 0.000073443 -0.000179280 -0.000084540 -0.000120882 -0.000099231 -0.000024849 0.000128372 0.000073876 0.000020526 0.000052326 0.000042150 0.000007097 0.000146432 0.000107998 -0.000087737 -0.000089717 0.000205401 0.000154968 -0.000101483 0.000043239 -0.000033771 0.000017131 -0.000160462 0.000049502 0.000012028 0.000029824 0.000021844 -0.000002954 0.000001732 0.000023428 0.000006247 0.000028265 -0.000004430 0.000010897 0.000004031 0.000042654 0.000192790 0.000095783 0.000128197 0.000085338 -0.000022340 0.000003753 -0.000036003 -0.000017047 -0.000057895 -0.000005518 0.000004756 0.000025208 -0.000025732 0.000015389 0.000084881 -0.000049172 -0.000000496 0.000004712 -0.000044353 -0.000009817 -0.000033279 298.21709999999985 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271060 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H11N7O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.21709999999985 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23308.inp" -scrdir="/scratch/" chk=000271060-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 000271060 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 32 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000542 0.000162 0.048284 0.012757 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.572474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.9635837306 240 560 240 80 80 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 0 298.21709999999985 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.855111 0.000000 1.612201 2.800174 0.000000 1.626617 2.796498 2.783361 0.000000 3.035966 3.256849 4.587218 3.050599 0.000000 4.340023 4.262008 5.893179 4.264310 1.332248 0.000000 6.259989 5.994787 7.808597 5.277432 4.253950 3.767481 0.000000 7.482638 7.041128 9.092651 6.896513 4.776739 3.669031 2.467199 0.000000 4.038122 4.130321 5.546679 2.947429 2.706636 3.009891 2.332802 4.188258 0.000000 7.013786 6.607349 8.560028 6.885476 4.053488 2.723684 4.175145 2.337492 4.877583 0.000000 8.534983 8.101360 10.097555 7.604609 6.292331 5.481082 2.328014 2.327972 4.660753 4.665139 0.000000 1.881301 2.853734 2.820701 2.964604 2.427004 3.597763 6.536206 7.189640 4.567496 6.185438 8.675953 0.000000 2.861304 3.386238 4.132379 3.450756 1.413245 2.312665 5.656771 5.974540 4.024988 4.819192 7.646774 1.418917 0.000000 2.795182 3.802363 2.990679 4.067838 3.747634 4.800723 7.920890 8.455201 5.952517 7.234765 10.034564 1.402189 2.496289 0.000000 4.167036 4.643923 5.231072 4.825051 2.529327 2.825853 6.501863 6.337230 5.183197 4.732575 8.263861 2.414903 1.426993 2.843296 0.000000 4.120491 4.948169 4.395329 5.274419 4.278351 5.047746 8.517892 8.687766 6.767286 7.154048 10.482882 2.412580 2.869191 1.412615 2.460652 0.000000 4.650887 5.281712 5.329544 5.571653 3.792902 4.226425 7.884069 7.725977 6.431153 6.011384 9.670484 2.770601 2.463009 2.446205 1.407055 1.418028 0.000000 5.081338 4.857404 6.690402 4.636252 2.309600 1.371875 2.469788 2.473162 2.453445 2.432345 4.115870 4.732296 3.573528 6.026965 4.181807 6.382377 5.586277 0.000000 5.014779 4.854538 6.597778 4.166376 2.890096 2.549671 1.369316 2.831078 1.357641 3.725402 3.567603 5.173749 4.295664 6.554736 5.201397 7.156072 6.565977 1.461650 0.000000 6.483869 6.105797 8.084586 6.093586 3.620246 2.403070 2.810054 1.357491 3.732770 1.365126 3.550434 5.985779 4.712965 7.199983 5.000832 7.366192 6.383095 1.458848 2.471172 0.000000 7.307210 6.916815 8.894561 6.475716 4.941557 4.112031 1.368349 1.378979 3.565160 3.570754 1.369994 7.341089 6.284273 8.688386 6.901132 9.116242 8.308022 2.745890 2.329943 2.316938 0.000000 2.869589 3.968270 2.446395 4.240442 4.593782 5.740415 8.629314 9.352934 6.531400 8.243633 10.813434 2.167142 3.472437 1.094476 3.937275 2.198806 3.453137 6.898791 7.281409 8.134996 9.490136 0.000000 5.025799 5.343099 6.219521 5.479823 2.771840 2.535077 6.205392 5.681411 5.262795 3.890150 7.740299 3.404044 2.165662 3.936928 1.093771 3.458223 2.186928 3.799530 5.007627 4.346604 6.405385 5.030758 0.000000 4.969835 5.815987 4.955330 6.184763 5.372131 6.122294 9.610007 9.744716 7.837582 8.133015 11.567945 3.409083 3.963280 2.174907 3.451027 1.094102 2.187884 7.464856 8.248354 8.414041 10.200915 2.537974 4.363835 0.000000 5.746523 6.322265 6.381691 6.638330 4.688791 4.904285 8.607072 8.191771 7.327718 6.289269 10.245859 3.866329 3.450707 3.436272 2.166642 2.176957 1.095746 6.239788 7.335688 6.851137 8.902300 4.360814 2.516001 2.513473 0.000000 2.332166 1.001129 3.422508 2.659855 3.300937 4.192250 5.278953 6.536963 3.498634 6.426419 7.372145 3.517216 3.816496 4.628481 5.147457 5.762665 5.965215 4.503905 4.259633 5.749992 6.261833 4.840058 5.715298 6.685478 7.001853 0.000000 4.504637 4.642058 5.879001 3.177983 3.675791 4.027302 2.488662 4.734550 1.021004 5.745525 4.714330 5.317121 4.934361 6.673776 6.136959 7.583798 7.341680 3.366428 2.044336 4.515017 3.847877 7.145193 6.253451 8.632079 8.261940 3.896747 0.000000 3.068836 3.397193 4.604855 2.095037 1.982704 2.708078 3.283211 4.816236 1.034977 5.044288 5.594387 3.562298 3.155454 4.937564 4.413553 5.803434 5.575978 2.662855 2.085821 4.096707 4.410673 5.500586 4.663402 6.861044 6.526698 2.948313 1.792789 0.000000 8.022662 7.553736 9.565048 7.886220 5.070565 3.740817 4.753235 2.524880 5.762383 1.017337 4.760491 7.174224 5.801092 8.184569 5.609956 8.026507 6.826552 3.358129 4.532213 2.063026 3.891337 9.205548 4.698144 8.969743 6.995675 7.353843 6.575060 6.007342 0.000000 6.514671 6.173235 7.999201 6.581657 3.589041 2.321712 4.747102 3.254454 4.982593 1.019514 5.559161 5.485181 4.104333 6.428569 3.843966 6.245031 5.066458 2.581715 4.023661 2.055086 4.370092 7.463085 2.974072 7.194132 5.308445 6.141884 5.935674 4.936991 1.785097 0.000000 9.358079 8.867002 10.939361 8.504769 6.959884 6.016148 3.254163 2.489206 5.569228 4.732146 1.016816 9.374041 8.265324 10.704445 8.754824 11.056808 10.154769 4.692909 4.388832 3.837680 2.065704 11.530542 8.133130 12.129807 10.648832 8.174981 5.694878 6.459096 4.607214 5.704749 0.000000 8.694691 8.301853 10.207131 7.631419 6.718366 6.066754 2.497409 3.257248 4.729168 5.574249 1.016943 9.030274 8.109936 10.413314 8.848373 10.968507 10.249005 4.698384 3.859052 4.374712 2.065745 11.124137 8.411094 12.059473 10.889106 7.498724 4.560970 5.732030 5.740869 6.420383 1.776536 0.000000 C10H11N7O3S 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 0 298.21709999999985 AuxInfo=1/0/N:17,16,15,14,13,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:32SOO1O1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s5s12;s12;s13;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s14;s15;s16;s17;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5262716 0.1635394 0.1310990 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= 11628 NPrTT= 59813 LenC2= 9853 LenP2D= 31140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.21D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.52715342962 -1392.68355174535 -0.156398315728 -1392.01850029320 0.665051452154 -1392.26452178918 -0.246021495980 -1393.11690196489 -0.852380175707 -1393.03230746532 0.084594499564 -1393.11836930196 -0.086061836635 -1393.20699039047 -0.088621088510 -1393.20752631219 -0.000535921719 -1393.20814641748 -0.000620105293 -1393.20817790180 -0.000031484321 -1393.20818284504 -0.000004943235 -1393.20818973327 -0.000006888237 -1393.20819165323 -0.000001919960 -1393.20818820978 0.000003443448 -1393.20819271945 -0.000004509668 -1393.20819301266 -0.000000293206 -1393.20819302004 -0.000000007385 -1393.20819302102 -0.000000000981 -1393.20819302114 -0.000000000117 -1393.20819302115 -0.000000000010 -1393.20819302111 0.000000000038 -1393.20819302 22 1.387744111894e+03 -6.862842536304e+03 2.285926647658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 2.28D+03 3.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 6.52D+02 4.77D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 2.44D+00 1.54D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 1.60D-03 3.45D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 3.76D-07 4.70D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 4.24D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 5.76D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.900 -37.054 224.244 7.487 7.792 97.686 1010.501 -94.412 481.988 15.702 40.788 203.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3291S 2018-03-16T08:17:19.000+01:00 -88.31930 -18.79692 -18.78089 -18.77936 -14.05750 -14.03971 -14.03239 -14.03222 -14.02100 -14.00087 -13.99764 -10.02042 -10.00622 -10.00377 -9.97113 -9.96913 -9.95221 -9.94045 -9.93562 -9.93254 -9.93104 -7.90926 -5.92889 -5.92797 -5.92646 -1.00090 -0.95436 -0.93402 -0.91445 -0.89587 -0.88421 -0.87032 -0.82027 -0.81712 -0.79430 -0.76334 -0.72541 -0.69726 -0.65292 -0.63709 -0.60300 -0.59894 -0.56434 -0.55528 -0.54264 -0.52482 -0.49960 -0.49315 -0.48241 -0.47895 -0.46313 -0.44407 -0.43574 -0.43130 -0.42545 -0.41983 -0.41375 -0.41013 -0.40708 -0.38618 -0.36917 -0.36420 -0.35241 -0.34595 -0.34001 -0.33764 -0.32131 -0.27726 -0.27445 -0.27281 -0.26571 -0.26032 -0.25671 -0.25481 -0.24599 -0.23260 -0.21965 -0.21820 -0.20149 -0.19431 -0.12249 -0.11365 -0.08122 -0.04692 -0.03855 -0.03651 -0.01705 -0.00053 0.01046 0.05172 0.05401 0.06118 0.08546 0.08621 0.09585 0.09731 0.10350 0.10731 0.11733 0.13471 0.14852 0.14881 0.15971 0.16612 0.18319 0.19400 0.20057 0.21167 0.22254 0.23415 0.23756 0.24128 0.24546 0.25301 0.25653 0.26444 0.26737 0.29255 0.30676 0.31508 0.31624 0.32420 0.33066 0.33424 0.33816 0.34211 0.34825 0.35224 0.35760 0.36988 0.37456 0.37792 0.38507 0.38943 0.39260 0.39859 0.40886 0.41318 0.41808 0.42925 0.43191 0.44322 0.45182 0.46457 0.46802 0.47379 0.48185 0.48748 0.49671 0.51864 0.53177 0.53690 0.55423 0.56195 0.56283 0.57845 0.59035 0.59372 0.60698 0.61153 0.61421 0.63615 0.63956 0.64250 0.65626 0.66940 0.67937 0.68579 0.69770 0.70077 0.72442 0.73675 0.75998 0.76957 0.78271 0.79866 0.80938 0.81322 0.84803 0.85573 0.85927 0.87857 0.89114 0.91471 0.92008 0.92507 0.93411 0.95521 0.97220 0.97681 0.99103 0.99595 1.01967 1.03506 1.04335 1.06549 1.08546 1.12526 1.13058 1.15082 1.18917 1.21485 1.23236 1.27054 1.29914 1.35214 1.36828 1.38767 1.42357 1.44229 1.49926 1.52381 1.54442 1.57545 1.66805 5.02123 5.06508 5.10902 7.33573 22.25593 22.30918 22.43901 22.52503 22.54861 22.55426 22.64253 22.64719 22.66896 22.75297 31.43440 31.45397 31.48411 31.49181 31.54250 31.55890 31.59720 41.36057 41.43016 41.47240 191.56758 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 S O O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H 1.000473 -0.549221 -0.502334 -0.542466 -0.231217 -0.088514 -0.110056 -0.111643 -0.625020 -0.608018 -0.575013 -0.232990 0.312042 -0.237279 -0.285985 -0.235353 -0.193384 -0.083144 0.186335 0.170663 0.011169 0.295796 0.259720 0.245428 0.234162 0.377919 0.323540 0.444981 0.330770 0.346212 0.335922 0.336507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N N N N N N C C C C C C C C C C 1.000473 -0.171302 -0.502334 -0.542466 -0.231217 -0.088514 -0.110056 -0.111643 0.143500 0.068964 0.097417 -0.232990 0.312042 0.058517 -0.026265 0.010075 0.040778 -0.083144 0.186335 0.170663 0.011169 0.00000 1.96983464e+00 1.94745715e+00 -1.36905915e-02 4.24899932e+02 -3.70538576e+01 2.24243878e+02 7.48745537e+00 7.79168509e+00 9.76863403e+01 -124.3155 -3.5269 -1.9454 -0.0015 0.0013 0.0017 4.6151 31.8036 41.5490 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 -124.3097 31.7946 41.5460 77.4276 80.2256 101.9792 104.0241 136.7617 175.5640 186.2094 201.0326 206.1963 211.9200 247.0945 251.7823 270.0599 307.3945 313.9572 319.9258 333.8604 354.8337 390.9818 426.2322 460.1805 483.0454 507.7638 510.1258 524.9050 533.8783 541.7182 558.8110 564.0741 577.6292 607.4498 625.6320 639.5893 657.7455 667.6889 691.4096 722.0836 730.2555 769.4421 795.6073 799.7722 824.7727 865.2081 883.5336 911.3801 920.3910 935.5881 953.8475 965.0662 983.8985 994.4915 1027.1491 1076.2595 1106.7700 1131.1281 1135.2693 1152.0231 1167.2952 1196.4608 1252.2351 1281.5362 1350.0303 1375.4529 1383.5629 1427.9770 1433.3407 1440.0822 1455.4498 1490.2691 1505.2264 1545.6170 1552.3015 1579.2909 1595.3993 1600.5781 1625.6398 3138.5554 3156.7532 3168.6647 3177.5204 3289.3807 3485.5582 3520.8808 3552.7429 3595.9123 3685.4447 3712.6889 1.3065 5.7958 7.3512 7.1712 6.6629 5.0782 5.6747 6.6476 5.7289 7.4289 5.8405 7.6814 6.9884 5.8857 7.3919 8.6144 3.7480 3.1422 4.0425 7.2767 5.2900 4.4088 12.0589 4.1137 4.3174 4.7995 1.3411 6.9299 1.7897 2.1621 7.1497 1.0677 4.4394 6.2752 1.0739 6.2586 1.8889 6.5223 2.5695 6.9513 4.1499 1.3226 9.9979 6.7521 13.2637 3.6260 1.7845 2.4651 1.1623 5.4641 1.8592 1.3912 5.8007 1.3583 1.9963 1.3051 1.9182 1.8026 2.3582 3.2061 1.1111 3.0241 1.7829 5.6165 8.2961 5.4332 6.4854 2.6704 3.6786 3.4422 3.0043 1.7845 2.1806 2.6165 5.8631 2.5833 1.8594 7.1433 2.3011 1.0871 1.0895 1.0936 1.0998 1.0630 1.0662 1.0443 1.0443 1.0900 1.1049 1.1059 0.0119 0.0035 0.0075 0.0253 0.0253 0.0311 0.0362 0.0733 0.1040 0.1518 0.1391 0.1924 0.1849 0.2117 0.2761 0.3702 0.2087 0.1825 0.2438 0.4779 0.3924 0.3971 1.2908 0.5133 0.5935 0.7291 0.2056 1.1250 0.3006 0.3738 1.3154 0.2002 0.8727 1.3643 0.2477 1.5085 0.4815 1.7132 0.7237 2.1354 1.3039 0.4614 3.7287 2.5446 5.3160 1.5993 0.8208 1.2064 0.5801 2.8180 0.9966 0.7634 3.3085 0.7915 1.2409 0.8907 1.3844 1.3589 1.7907 2.5070 0.8920 2.5506 1.6472 5.4347 8.9086 6.0561 7.3146 3.2082 4.4528 4.2060 3.7497 2.3350 2.9109 3.6828 8.3240 3.7962 2.7884 10.7821 3.5828 6.3091 6.3970 6.4694 6.5427 6.7764 7.6320 7.6274 7.7664 8.3039 8.8422 8.9816 148.7060 0.6026 3.3302 4.4744 2.9511 2.0835 0.9369 5.8102 1.4550 3.0240 12.7561 0.6091 3.9003 7.8720 7.7982 0.8411 9.6164 13.2604 7.5116 1.4370 5.0794 7.0950 90.9820 7.6132 3.2998 3.5908 170.8583 2.0267 255.2826 27.7244 102.0806 6.8161 1.8106 0.7965 38.9953 5.9042 139.4358 13.3516 41.1832 1.4942 1.0174 90.9410 22.8686 8.3484 66.3158 3.4116 1.5960 37.2902 144.0753 83.3778 12.1965 4.8201 15.7142 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