Gaussian 09 GINC-KIMIK2072 CBGUSER 000234474 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.22299999999984 0 1 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2646.inp" -scrdir="/scratch/" chk=000234474.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 000234474 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 7 10 6 6 9 10 20 8 10 15 8 13 14 11 12 16 21 17 22 18 23 19 24 16 17 25 26 19 27 28 1.7477 1.8187 1.2221 1.2212 1.4194 1.3879 1.026 1.4208 1.3162 1.4688 1.4232 1.389 1.4025 1.4194 1.4091 1.3871 1.0887 1.3893 1.0973 1.3976 1.089 1.3944 1.0894 1.4073 1.4067 1.0969 1.0974 1.4063 1.0896 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 10 8 2 2 3 1 1 8 5 5 7 4 4 11 1 1 4 9 9 16 9 9 17 7 7 18 8 8 19 6 6 16 11 11 15 12 12 15 13 13 19 14 14 18 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 10 20 20 10 3 15 15 8 13 13 7 14 14 11 12 12 4 5 5 16 21 21 17 22 22 18 23 23 19 24 24 16 17 17 15 25 25 15 26 26 19 27 27 18 28 28 89.4449 126.7178 116.6339 116.6484 111.3987 124.5263 117.6613 117.8124 109.7287 128.6931 121.5782 115.3032 124.6871 120.0097 116.0991 123.5755 120.3253 116.0679 114.1244 129.8077 119.7091 120.8319 119.459 119.6268 121.0366 119.3366 117.8964 121.3046 120.799 118.1321 120.1053 121.7626 119.5664 119.7593 120.6742 119.7148 120.8341 119.4512 119.9498 120.5676 119.4826 120.9979 119.6235 119.3786 121.3856 119.429 119.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 10 10 20 20 9 9 20 20 10 10 8 8 2 2 3 3 1 1 13 13 1 1 8 8 5 5 7 7 4 4 12 12 4 4 11 11 9 9 21 21 9 9 22 22 7 7 23 23 8 8 24 24 6 6 17 17 6 6 16 16 13 13 27 27 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 7 7 10 10 9 9 9 9 10 10 10 10 8 8 10 10 15 15 15 15 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 19 19 19 19 8 13 4 5 11 12 11 12 1 5 1 5 7 14 1 4 16 17 16 17 5 14 5 14 18 23 18 23 19 24 19 24 16 21 16 21 17 22 17 22 15 25 15 25 15 26 15 26 19 27 19 27 18 28 18 28 11 25 11 25 12 26 12 26 14 28 14 28 -0.0002 179.9995 -179.9991 0.0 179.9872 -0.014 -0.0071 179.9916 -179.9876 0.0135 0.0067 -179.9922 -0.0004 179.9998 0.0002 179.9991 -0.0114 179.9883 179.9908 -0.0094 0.0004 -179.9998 -179.9993 0.0005 180.0 0.0002 -0.0004 179.9999 179.9997 -0.0007 -0.0001 179.9995 179.9981 -0.0026 -0.0007 179.9986 -179.9979 0.0022 0.0009 -179.9991 0.0001 180.0 -179.9992 0.0007 -0.0004 179.999 179.9995 -0.0011 -0.0001 180.0 179.9997 -0.0003 -0.0003 179.9999 -180.0 0.0003 -180.0 0.0001 0.0003 -179.9996 -179.9999 0.0007 -0.0001 -179.9995 0.0005 -179.9998 -179.9996 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7708 LenP2D= 25024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00781 0.01351 0.01436 0.01633 0.01644 0.01684 0.01780 0.01837 0.01850 0.01852 0.01927 0.01982 0.02026 0.02040 0.02052 0.02081 0.02084 0.02090 0.02114 0.02118 0.02145 0.02147 0.02153 0.02181 0.09753 0.15152 0.15361 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16022 0.17645 0.18170 0.22006 0.22034 0.22687 0.23069 0.24208 0.24664 0.24715 0.24995 0.25000 0.25001 0.25003 0.26461 0.27566 0.29477 0.33866 0.33984 0.34042 0.34677 0.34825 0.34874 0.34918 0.34945 0.36884 0.38327 0.40007 0.41160 0.41726 0.42141 0.43099 0.43402 0.43644 0.44029 0.45308 0.45721 0.45818 0.46297 0.46424 0.47928 0.55936 0.61311 0.62764 0.94663 RFO step: Lambda=-1.83495373D-05. 1 2 3 0.00150168 0.00000178 0.00000000 0.00000456 0.00000450 0.00000450 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 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 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 3.44191 3.54557 2.45134 2.44947 2.66730 2.61712 1.93166 2.66066 2.48611 2.78097 2.71022 2.65523 2.67230 2.69547 2.69207 2.64729 2.07300 2.65349 2.06234 2.67401 2.06708 2.66338 2.06706 2.67298 2.66995 2.06460 2.06557 2.68190 2.06899 2.06898 1.50501 2.24422 2.01817 2.02079 1.95735 2.15983 2.06053 2.06282 1.92685 2.22825 2.12808 2.01978 2.18145 2.08195 2.04475 2.14662 2.09182 2.04115 2.01578 2.22625 2.10418 2.09274 2.08627 2.08649 2.07770 2.11900 2.05798 2.12184 2.10336 2.07839 2.08143 2.12337 2.07853 2.08508 2.11958 2.07395 2.12517 2.08407 2.09036 2.11319 2.07963 2.10938 2.08143 2.09238 2.11059 2.08621 2.08638 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14157 0.00002 0.00003 -3.14157 0.00000 -3.14159 0.00000 -3.14159 0.00098 -3.14058 3.14060 -0.00096 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00002 -0.00001 3.14158 0.00002 -3.14159 -3.14158 0.00000 -0.00001 -3.14158 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00001 -0.00003 3.14158 -3.14159 -0.00002 0.00003 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00089 -0.00037 -0.00190 -0.00192 0.00001 0.00025 -0.00018 0.00027 0.00011 0.00044 0.00038 0.00048 0.00006 0.00010 -0.00021 -0.00009 0.00002 0.00002 -0.00008 0.00007 0.00009 0.00028 -0.00002 0.00028 0.00039 0.00011 0.00006 0.00019 0.00006 0.00008 0.00021 -0.00040 0.00016 0.00024 -0.00018 -0.00007 0.00004 0.00003 0.00008 0.00014 -0.00021 -0.00016 0.00003 0.00013 0.00018 -0.00023 0.00005 0.00007 0.00005 -0.00012 -0.00007 0.00009 -0.00002 0.00000 0.00018 -0.00018 0.00009 -0.00004 -0.00006 -0.00006 0.00006 0.00000 0.00026 0.00024 -0.00050 0.00029 -0.00018 -0.00011 0.00022 -0.00013 -0.00009 -0.00003 0.00008 -0.00005 0.00008 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00243 -0.00194 -0.00222 -0.00219 0.00016 0.00056 -0.00027 0.00099 0.00101 0.00570 0.00103 0.00121 -0.00003 0.00029 -0.00001 0.00030 0.00027 0.00081 -0.00039 -0.00002 0.00041 0.00052 0.00007 -0.00032 -0.00049 0.00014 0.00007 0.00057 0.00021 0.00021 0.00060 0.00070 -0.00083 0.00014 -0.00085 0.00129 -0.00068 -0.00070 0.00034 0.00105 -0.00139 -0.00054 -0.00026 0.00080 -0.00019 0.00025 -0.00006 0.00094 0.00045 -0.00139 0.00009 0.00016 -0.00025 -0.00011 0.00046 -0.00036 0.00078 -0.00040 -0.00038 0.00005 -0.00013 0.00008 -0.00034 -0.00015 0.00049 -0.00024 -0.00045 0.00070 -0.00017 -0.00063 0.00080 0.00002 0.00012 -0.00015 -0.00025 0.00033 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00094 -0.00096 0.00096 0.00094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00345 -0.00222 -0.00279 -0.00282 0.00033 0.00007 0.00005 0.00024 -0.00056 -0.00353 -0.00055 -0.00084 -0.00032 -0.00034 -0.00101 -0.00084 -0.00053 -0.00112 0.00038 -0.00056 -0.00036 -0.00059 -0.00028 0.00040 0.00076 0.00028 0.00023 -0.00066 -0.00027 -0.00015 0.00122 -0.00248 0.00151 0.00097 -0.00005 -0.00071 0.00036 0.00035 -0.00030 -0.00005 0.00035 -0.00018 0.00008 0.00009 0.00025 -0.00048 0.00023 -0.00100 -0.00069 0.00169 -0.00066 0.00060 0.00007 0.00008 0.00127 -0.00135 -0.00028 0.00006 0.00022 -0.00064 0.00070 -0.00005 0.00120 0.00095 -0.00214 0.00152 -0.00064 -0.00088 0.00097 -0.00018 -0.00079 -0.00008 0.00042 -0.00034 0.00057 -0.00023 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00588 -0.00416 -0.00501 -0.00501 0.00049 0.00063 -0.00022 0.00123 0.00044 0.00217 0.00048 0.00037 -0.00035 -0.00005 -0.00102 -0.00055 -0.00026 -0.00032 -0.00001 -0.00058 0.00005 -0.00006 -0.00021 0.00008 0.00027 0.00043 0.00030 -0.00009 -0.00006 0.00006 0.00182 -0.00179 0.00068 0.00111 -0.00090 0.00061 -0.00029 -0.00032 0.00005 0.00100 -0.00105 -0.00072 -0.00017 0.00089 0.00006 -0.00022 0.00017 -0.00006 -0.00024 0.00031 -0.00058 0.00076 -0.00018 -0.00002 0.00173 -0.00171 0.00049 -0.00033 -0.00016 -0.00059 0.00057 0.00003 0.00086 0.00079 -0.00165 0.00128 -0.00110 -0.00018 0.00081 -0.00081 0.00000 -0.00006 0.00055 -0.00049 0.00032 0.00010 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 -0.00094 0.00092 0.00090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 3.43603 3.54141 2.44633 2.44445 2.66779 2.61775 1.93145 2.66190 2.48655 2.78314 2.71070 2.65560 2.67195 2.69542 2.69105 2.64675 2.07273 2.65317 2.06234 2.67343 2.06714 2.66331 2.06685 2.67306 2.67022 2.06503 2.06586 2.68181 2.06893 2.06904 1.50682 2.24244 2.01885 2.02190 1.95645 2.16044 2.06025 2.06250 1.92690 2.22925 2.12703 2.01906 2.18128 2.08284 2.04480 2.14639 2.09199 2.04109 2.01554 2.22656 2.10360 2.09350 2.08609 2.08646 2.07943 2.11729 2.05848 2.12151 2.10320 2.07780 2.08200 2.12339 2.07939 2.08587 2.11792 2.07523 2.12407 2.08389 2.09116 2.11239 2.07964 2.10932 2.08198 2.09189 2.11091 2.08631 2.08597 0.00000 3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00001 3.14158 -3.14156 0.00003 0.00003 -3.14156 0.00000 3.14159 0.00000 -3.14159 0.00007 -3.14153 3.14152 -0.00007 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001923 0.000272 0.007167 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.712010e-05 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 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 7 10 6 6 9 10 20 8 10 15 8 13 14 11 12 16 21 17 22 18 23 19 24 16 17 25 26 19 27 28 1.8214 1.8762 1.2972 1.2962 1.4115 1.3849 1.0222 1.408 1.3156 1.4716 1.4342 1.4051 1.4141 1.4264 1.4246 1.4009 1.097 1.4042 1.0913 1.415 1.0939 1.4094 1.0938 1.4145 1.4129 1.0925 1.0931 1.4192 1.0949 1.0949 -DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0019|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 7 9 9 10 8 2 2 3 1 1 8 5 5 7 4 4 11 1 1 4 9 9 16 9 9 17 7 7 18 8 8 19 6 6 16 11 11 15 12 12 15 13 13 19 14 14 18 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 10 20 20 10 3 15 15 8 13 13 7 14 14 11 12 12 4 5 5 16 21 21 17 22 22 18 23 23 19 24 24 16 17 17 15 25 25 15 26 26 19 27 27 18 28 28 86.2306 128.5846 115.6325 115.7829 112.1479 123.749 118.0599 118.191 110.4006 127.6694 121.93 115.725 124.988 119.287 117.1554 122.9921 119.8525 116.9493 115.4959 127.5549 120.5606 119.9051 119.5343 119.547 119.0433 121.4097 117.9138 121.5727 120.5135 119.0829 119.2572 121.6599 119.0909 119.4663 121.4428 118.8285 121.7631 119.4084 119.7686 121.0771 119.1543 120.8586 119.2571 119.8843 120.9278 119.5313 119.5409 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D66 D67 10 10 7 7 10 10 20 20 9 9 20 20 10 10 8 8 2 2 3 3 1 1 13 13 1 1 8 8 5 5 7 7 4 4 12 12 4 4 11 11 9 9 21 21 9 9 22 22 7 7 23 23 8 8 24 24 6 6 17 17 6 6 16 16 13 13 27 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 7 7 10 10 9 9 9 9 10 10 10 10 8 8 10 10 15 15 15 15 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 19 19 19 8 13 4 5 11 12 11 12 1 5 1 5 7 14 1 4 16 17 16 17 5 14 5 14 18 23 18 23 19 24 19 24 16 21 16 21 17 22 17 22 15 25 15 25 15 26 15 26 19 27 19 27 18 28 18 28 11 25 11 25 12 26 12 26 14 28 14 -0.0001 179.9999 -180.0001 0.0001 179.9997 0.0 -0.0004 179.9999 -179.9984 0.0013 0.0016 -179.9986 0.0001 180.0 -0.0002 -179.9999 0.0564 -179.9421 179.9433 -0.0553 0.0 -179.9999 -180.0 0.0001 179.9999 -0.0001 -0.0001 179.9999 180.0001 0.0 0.0 -180.0 -179.9996 0.0004 0.0002 -179.9999 179.9993 -0.001 -0.0004 179.9993 0.0009 -179.9999 -179.9991 0.0001 -0.0005 -179.9995 -180.0001 0.0008 0.0 -179.9999 -180.0 0.0001 -0.0001 179.9999 180.0 0.0 -180.0002 0.0006 -0.0017 179.999 180.0 -0.0009 0.0015 -179.9994 0.0001 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.22299999999984 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.044994 0.000000 8.923557 2.162531 0.000000 2.729915 6.319113 6.351775 0.000000 2.645163 7.685901 7.022318 2.449052 0.000000 8.351558 1.222066 1.221211 5.674031 6.743318 0.000000 1.747683 9.886015 9.392249 3.844760 2.402671 9.028941 0.000000 2.599875 9.101539 8.361125 3.622590 1.420786 8.140498 1.423250 0.000000 4.110530 4.945005 4.945461 1.419363 3.081785 4.257013 5.009569 4.464485 0.000000 1.818697 7.429567 7.144964 1.387921 1.316220 6.644858 2.510074 2.261787 2.509281 0.000000 5.092287 4.120287 4.722483 2.408683 4.476281 3.756652 6.236958 5.830775 1.419371 3.735791 0.000000 4.832179 4.725768 4.128735 2.492424 2.982065 3.761709 5.290251 4.385916 1.409067 3.029051 2.453510 0.000000 2.831786 11.269671 10.722360 5.211804 3.700828 10.397140 1.389033 2.454699 6.398322 3.895867 7.613173 6.645985 0.000000 3.942927 9.881754 8.869370 4.905561 2.500740 8.828894 2.447322 1.402511 5.555184 3.597767 6.963912 5.183106 2.852264 0.000000 6.886107 2.305974 2.307083 4.205457 5.382331 1.468822 7.613308 6.796437 2.788192 5.196031 2.416629 2.420854 8.991008 7.590555 0.000000 6.412409 2.734260 3.574763 3.688814 5.450594 2.485563 7.432090 6.858507 2.426996 4.924795 1.387143 2.818309 8.819840 7.859366 1.407341 0.000000 6.209159 3.575408 2.740488 3.743316 4.312868 2.487474 6.660996 5.686037 2.418922 4.414580 2.812582 1.389317 8.003695 6.341536 1.406734 2.445296 0.000000 4.072796 11.889305 11.103300 6.149155 4.204289 10.924505 2.387333 2.788338 7.179076 4.769256 8.491307 7.173685 1.397619 2.442232 9.584550 9.598343 8.460007 0.000000 4.502081 11.260739 10.262570 6.019904 3.738839 10.218158 2.771832 2.399116 6.820520 4.648606 8.208216 6.548594 2.440345 1.394438 8.963937 9.174026 7.730717 1.406254 0.000000 2.742582 6.639650 6.970588 1.025959 3.310230 6.159721 4.210187 4.301246 2.091119 2.063065 2.529106 3.382376 5.495826 5.658511 4.718242 3.913465 4.510005 6.590323 6.654139 0.000000 5.032058 4.777780 5.679860 2.623867 4.986401 4.627440 6.408241 6.238786 2.187212 4.010391 1.088713 3.443402 7.738899 7.482323 3.402232 2.143571 3.901292 8.752305 8.637849 2.293344 0.000000 4.561897 5.689374 4.789587 2.770405 2.262702 4.637399 4.663476 3.571546 2.187227 2.766135 3.454411 1.097316 5.955215 4.196168 3.412560 3.915597 2.151313 6.324752 5.582182 3.780077 4.361217 0.000000 3.078111 11.942685 11.542077 5.718587 4.567584 11.135974 2.164987 3.447179 7.010876 4.513158 8.121498 7.425197 1.088978 3.941227 9.700052 9.396868 8.805156 2.167441 3.429648 5.820237 8.110058 6.828266 0.000000 4.760134 9.515583 8.303356 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9.362494 5.808392 4.330881 0.000000 5.065872 13.079143 12.207794 7.246724 5.324498 12.036393 3.409853 3.921042 8.294109 5.870280 9.613544 8.274413 2.171489 3.448098 10.704552 10.741431 9.561793 1.094864 2.182027 7.658057 9.849593 7.385266 2.505546 4.362175 11.746949 9.797715 0.000000 5.701545 11.997459 10.760744 7.017258 4.662714 10.829694 3.895611 3.426366 7.703117 5.686562 9.121477 7.260101 3.450379 2.169397 9.655754 10.011887 8.350942 2.178312 1.094857 7.716883 9.625305 6.219519 4.352763 2.523273 11.086740 8.330838 2.504531 0.000000 1.0392507 0.1305804 0.1160046 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7686 LenP2D= 24922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1211.89169322318 -1211.66332189666 0.228371326524 -1212.19574829457 -0.532426397905 -1212.17676338268 0.018984911888 -1212.29252137952 -0.115757996839 -1212.33810894790 -0.045587568387 -1212.34309804748 -0.004989099582 -1212.34876725510 -0.005669207616 -1212.34903330115 -0.000266046046 -1212.34905554118 -0.000022240033 -1212.34905599814 -0.000000456963 -1212.34917663813 -0.000120639992 -1212.34917681629 -0.000000178153 -1212.34917643481 0.000000381481 -1212.34917690100 -0.000000466195 -1212.34917696235 -0.000000061349 -1212.34917696359 -0.000000001241 -1212.34917696364 -0.000000000053 -1212.34917696366 -0.000000000015 -1212.34917696365 0.000000000005 -1212.34917696 20 1.208476238441e+03 -5.586695126248e+03 1.794597596008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45129649e+00 1.35512447e+00 -2.19740904e-04 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001472393 0.042030504 -0.000000033 -0.074339519 0.063039604 0.000022890 -0.005161881 -0.097491940 -0.000016391 -0.002314533 -0.010039371 0.000003962 0.000450965 -0.006787033 0.000000459 0.064023687 0.028274162 -0.000003338 -0.001314057 -0.013772556 -0.000001092 -0.018201347 -0.003159309 -0.000000088 0.011181424 0.016126168 -0.000003694 -0.002063445 -0.001249320 -0.000003867 0.004227275 -0.001466015 -0.000001453 0.014392038 -0.010317139 -0.000000662 0.008146240 0.009156391 0.000000515 -0.006009444 -0.003885825 0.000000310 0.011093728 0.003213251 -0.000002567 -0.015862208 0.004124913 0.000002148 -0.011159496 -0.010294332 0.000000025 0.010365666 -0.002499170 0.000000809 0.006964915 -0.010921083 -0.000000091 -0.000176603 -0.004267628 0.000002067 0.001765862 0.004888413 -0.000000625 -0.000818918 0.005880830 -0.000000123 0.002406516 0.002715911 -0.000000020 -0.001980534 -0.001735431 -0.000000293 0.001244865 -0.002179690 0.000000383 -0.000407665 0.002764883 0.000000346 0.003688890 0.000300803 0.000000347 0.001329973 -0.002449992 0.000000076 0.097491940 0.018374434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.36571814743 -1212.36743064336 -0.001712495937 -1212.36743671121 -0.000006067842 -1212.36740011219 0.000036599018 -1212.36743987751 -0.000039765325 -1212.36744983325 -0.000009955737 -1212.36756099176 -0.000111158511 -1212.36756123673 -0.000000244968 -1212.36756105037 0.000000186358 -1212.36756123680 -0.000000186432 -1212.36756126918 -0.000000032377 -1212.36756127082 -0.000000001638 -1212.36756127099 -0.000000000176 -1212.36756127096 0.000000000033 -1212.36756127100 -0.000000000036 -1212.36756127 15 1.207523243585e+03 -5.555008949688e+03 1.779396607053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -88.138318 -18.791139 -18.790970 -14.202400 -14.086524 -14.026563 -10.029532 -9.993949 -9.971837 -9.964274 -9.962169 -9.943452 -9.942951 -9.939565 -9.933597 -9.929886 -9.925953 -9.925409 -9.924050 -7.739537 -5.761632 -5.757818 -5.749891 -1.097759 -0.943320 -0.942483 -0.890930 -0.816910 -0.792947 -0.754552 -0.739153 -0.713606 -0.695680 -0.683213 -0.649449 -0.610883 -0.578604 -0.568828 -0.557390 -0.539795 -0.520909 -0.493671 -0.483480 -0.459838 -0.454992 -0.448228 -0.444539 -0.424331 -0.421060 -0.416727 -0.409541 -0.408074 -0.403121 -0.383786 -0.377241 -0.372521 -0.341586 -0.341567 -0.336614 -0.321227 -0.303693 -0.286348 -0.264059 -0.255933 -0.254406 -0.251251 -0.248439 -0.230002 -0.228160 -0.208686 -0.131911 -0.076641 -0.068081 -0.057842 -0.054961 -0.038084 -0.008853 0.009516 0.036024 0.060832 0.080642 0.088269 0.094591 0.100264 0.118303 0.127564 0.129235 0.136110 0.140727 0.143721 0.149320 0.157053 0.166240 0.181820 0.195221 0.202019 0.213735 0.220578 0.235217 0.243611 0.248112 0.256739 0.257173 0.270577 0.274516 0.278765 0.304359 0.305688 0.310796 0.315090 0.318378 0.322125 0.327900 0.328249 0.332253 0.342819 0.344053 0.348971 0.354118 0.365274 0.365883 0.375510 0.384031 0.384053 0.390655 0.392122 0.399888 0.404468 0.415989 0.416148 0.422404 0.444509 0.454263 0.458430 0.462482 0.482511 0.489536 0.496011 0.528298 0.539641 0.553081 0.559640 0.567947 0.583574 0.583669 0.589451 0.596243 0.602038 0.610000 0.621464 0.622130 0.627391 0.644915 0.677927 0.681966 0.688302 0.695389 0.702985 0.740345 0.760805 0.791973 0.812887 0.832590 0.860688 0.880504 0.891952 0.895890 0.902018 0.916503 0.917548 0.944947 0.961753 0.972711 0.988985 1.000374 1.021668 1.060554 1.091577 1.111084 1.121959 1.153689 1.182293 1.194672 1.258402 1.287998 1.344006 1.355977 1.434364 1.438247 1.451293 1.508258 1.549138 1.752313 5.069640 5.097732 5.190183 7.468805 22.245335 22.302509 22.432336 22.517545 22.527051 22.544897 22.554831 22.593835 22.624760 22.646888 22.686474 22.744873 22.754327 31.352536 31.462347 31.535663 41.456719 41.563229 191.740264 121.095864 29.116974 29.117098 22.046965 22.044997 22.045158 15.955966 15.956826 15.954460 15.954411 15.953404 15.954307 15.954589 15.954131 15.955345 15.953861 15.956347 15.954761 15.956288 18.392607 17.454508 17.459395 17.472079 2.486442 1.889305 2.814127 1.890853 1.612187 1.622744 1.968232 1.915312 1.626743 1.741299 1.843765 1.996975 1.542478 1.738281 1.765745 1.638427 1.565854 1.370983 1.598402 2.331127 1.686207 1.402293 1.771461 1.739540 1.444289 1.195913 1.926867 1.296933 1.384105 1.494244 1.657599 1.097124 1.668422 1.454444 1.125658 1.411419 1.621377 1.300943 1.478334 1.646530 1.952304 2.046786 1.327897 2.326843 2.581536 1.500340 1.602592 2.417341 1.802202 1.413987 1.931989 1.481861 1.787680 1.935445 2.625083 1.605979 2.253266 1.881659 1.815823 2.295746 1.412201 1.197892 1.270147 1.305356 1.546667 1.578641 1.755135 1.789603 1.891304 2.361174 2.255337 1.272287 1.277903 1.378081 1.836111 1.257525 1.741271 1.406016 1.289870 2.088614 1.452876 1.304175 1.715502 1.913017 1.357706 1.655396 1.758242 1.364276 1.425430 1.689576 1.372268 1.813310 2.123453 1.436774 1.917298 1.840698 1.561921 1.921678 1.872312 1.498671 2.039727 1.533413 2.201016 2.374387 2.524482 2.332536 1.544386 2.177170 2.107247 2.160356 1.542851 2.195347 1.656217 2.344337 3.102969 2.044916 2.626425 2.374626 2.278550 2.251915 2.602886 2.265241 2.716683 3.151450 2.520390 2.232332 2.106522 2.583729 2.224643 2.040207 2.670877 2.641638 2.790049 2.441594 2.407419 2.311864 2.311155 2.590988 2.707113 2.302945 2.740426 2.780107 2.828515 2.604529 2.678762 2.774893 2.859984 2.816492 2.906798 2.899660 2.942905 2.817326 2.946344 2.982755 2.942604 2.884943 2.733195 2.768929 2.588495 2.583322 2.689403 2.707604 3.547574 3.173377 3.471356 3.296120 3.433678 3.785695 4.842754 5.356647 13.838839 13.886318 13.869770 29.823757 57.409940 57.409241 57.400039 57.409333 57.411596 57.406495 57.405354 57.392518 57.394287 57.396868 57.398651 57.383464 57.382421 80.066751 80.070886 80.069135 105.851961 105.838534 495.349566 1.207523243585D+03 PT1520.100S 2017-12-18T14:44:24.000+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 S O O N N N C C C C C C C C C C C C C H H H H H H H H H 0.257923 -0.196677 -0.192430 -0.393699 -0.082129 0.033364 -0.339344 0.374615 0.495412 -0.206163 -0.447865 -0.293548 -0.266059 -0.353448 0.354817 -0.352874 -0.383188 -0.242434 -0.207661 0.328373 0.238973 0.321742 0.250213 0.261998 0.284038 0.283606 0.236427 0.236017 0.00000 -14.02656 -10.02953 -9.99395 -9.97184 -9.96427 -9.96217 -9.94345 -9.94295 -9.93957 -9.93360 -9.92989 -9.92595 -9.92541 -9.92405 -7.73954 -5.76163 -5.75782 -5.74989 -1.09776 -0.94332 -0.94248 -0.89093 -0.81691 -0.79295 -0.75455 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22729 0.97865 1.00630 1.08946 0.85665 1.78986 1.79634 1.80869 0.21177 0.21079 0.20937 0.59363 0.67749 0.82894 0.33609 0.52176 0.90039 1.13276 0.85883 0.99031 0.93042 1.06528 1.17323 1.04692 0.29365 0.35213 0.37827 1.13276 0.85883 0.99069 0.93033 1.37047 0.86893 1.04570 0.45641 0.18703 0.37668 1.15906 0.83122 0.81847 0.74157 0.95997 0.99475 1.18407 0.05637 0.16928 0.45978 1.15966 0.83037 0.87748 0.74440 1.01218 1.01387 0.92639 0.14274 0.06419 0.30815 1.15966 0.83047 0.89351 0.64895 0.99385 0.95092 0.96340 0.15499 0.06934 0.31627 1.17441 0.81387 0.74259 0.67315 0.93484 0.81763 0.83417 0.03030 0.01632 0.28106 1.17438 0.81398 0.77073 0.30230 0.83163 0.93558 0.82210 0.02285 -0.28068 0.20521 1.17442 0.81405 0.76938 0.32293 0.83386 0.93720 0.79146 -0.09670 -0.21330 0.19181 1.17446 0.81412 0.76913 0.46734 0.84182 0.86321 0.82891 0.07781 0.13292 0.23148 1.17432 0.81411 0.74555 0.56853 0.90672 0.92887 0.79710 0.07178 0.16591 0.26088 1.17433 0.81405 0.75140 0.56341 0.96289 0.90098 0.76800 0.07589 0.05034 0.23379 1.17436 0.81412 0.75113 0.54666 0.90433 0.94004 0.77620 0.03797 0.10448 0.22771 1.17437 0.81409 0.75327 0.54548 0.92866 0.92430 0.76499 0.06034 0.14485 0.23522 1.17436 0.81403 0.76583 0.35763 0.80488 0.92226 0.85759 -0.09716 -0.22230 0.22810 1.17439 0.81405 0.75626 0.55384 0.95563 0.91805 0.73997 0.13457 0.09118 0.21115 1.17439 0.81400 0.75504 0.57872 0.91163 0.96759 0.73215 0.07149 0.15491 0.21621 1.17441 0.81418 0.75571 0.53098 0.94090 0.90068 0.76038 0.15177 -0.03449 0.24645 1.17441 0.81417 0.75628 0.51933 0.91277 0.93518 0.75715 -0.00985 0.10063 0.24772 0.49351 0.17956 0.51401 0.25254 0.50374 0.17257 0.51365 0.23865 0.51213 0.23067 0.50641 0.20475 0.50626 0.20735 0.51472 0.25119 0.51487 0.25049 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 S O O N N N C C C C C C C C C C C C C H H H H H H H H H 0.215448 -0.221813 -0.217835 -0.374542 -0.079429 0.018645 -0.318349 0.401927 0.474876 -0.201211 -0.433776 -0.295085 -0.277000 -0.345575 0.394789 -0.349081 -0.376131 -0.240986 -0.207806 0.326925 0.233455 0.323689 0.247700 0.257200 0.288840 0.286398 0.234090 0.234637 0.00000 2.70031940e+00 1.39484165e+00 7.91562881e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8635 3.5453 0.0020 7.7251 -142.0807 -103.9311 -121.5113 -14.9513 -0.0138 -0.0031 -19.5730 18.5766 0.9964 -14.9513 -0.0138 -0.0031 348.8834 -26.2503 0.0246 4.3844 37.8495 0.0809 -42.6702 -17.7727 0.0120 0.0130 -10785.0392 -1266.6958 -130.6111 -522.7747 -0.4734 -275.5685 -0.0169 0.0604 -0.0042 -1836.0339 -1722.4978 -270.8259 -0.0817 -0.0125 -21.2287 0 -1212.3675613 3.914E-9 4.751E-4 -14.5520685,13.8112665,0.740802,-11.1159001,-0.0102586,-0.0023409 C01 [X(C13H9N3O2S1)] 2.7003194 1.3948416 0.0007916 @ 0.000195894 -0.001060305 -0.000000128 0.001467604 -0.001205004 0.000090570 0.000098206 0.001922342 0.000090329 -0.000143406 0.000492553 -0.000000178 -0.000385599 -0.000092990 0.000000451 -0.001963683 -0.000891605 -0.000255396 -0.000876658 0.001411608 -0.000000194 0.000277135 -0.000388967 0.000000038 -0.000094618 -0.000314655 0.000001906 0.000530034 0.000164612 0.000000085 -0.000191819 0.000186193 -0.000004537 0.000396426 0.000233867 -0.000005042 0.000298114 -0.000241907 0.000000014 -0.000361088 -0.000129469 0.000000160 -0.000607272 -0.000145838 0.000058624 0.000690077 0.000009315 0.000013220 0.000492028 0.000203117 0.000013487 0.000211043 0.000175296 0.000000067 0.000065987 -0.000041211 -0.000000129 -0.000035527 -0.000184003 0.000000090 -0.000049551 0.000025730 -0.000001172 -0.000163732 -0.000095503 -0.000000874 0.000056568 0.000064622 0.000000003 0.000031574 -0.000001926 -0.000000048 -0.000069982 0.000091281 -0.000000531 0.000013469 -0.000058716 -0.000000774 0.000053007 -0.000069379 -0.000000021 0.000065770 -0.000059056 -0.000000018 262.22299999999984 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234474 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3119.inp" -scrdir="/scratch/" chk=000234474-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 000234474 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001961 0.000473 0.005163 0.001493 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.561284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.7215979480 216 504 216 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 262.22299999999984 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.180157 0.000000 9.061750 2.287159 0.000000 2.791682 6.389469 6.418128 0.000000 2.715887 7.758916 7.066102 2.422781 0.000000 8.438767 1.297193 1.296201 5.689674 6.752462 0.000000 1.821379 9.984275 9.452461 3.872808 2.406699 9.061214 0.000000 2.682434 9.158209 8.373282 3.606735 1.407962 8.128669 1.434188 0.000000 4.172734 5.022650 5.023348 1.411476 3.067689 4.279822 5.031951 4.445736 0.000000 1.876236 7.521103 7.225651 1.384920 1.315593 6.680030 2.527520 2.260481 2.519631 0.000000 5.156427 4.171265 4.799676 2.421693 4.470722 3.766573 6.277087 5.824535 1.426382 3.754115 0.000000 4.913171 4.812023 4.184200 2.492290 2.973485 3.779143 5.303125 4.357105 1.424582 3.052991 2.467171 0.000000 2.901647 11.381002 10.784801 5.260387 3.719067 10.438929 1.405086 2.482483 6.437035 3.929774 7.673125 6.667886 0.000000 4.033470 9.923873 8.846375 4.892561 2.503081 8.796960 2.457817 1.414118 5.533722 3.608406 6.952613 5.140427 2.869369 0.000000 6.970023 2.375779 2.376570 4.218225 5.387377 1.471624 7.645283 6.783999 2.808198 5.227886 2.423669 2.436783 9.034388 7.561728 0.000000 6.496416 2.771034 3.652312 3.715737 5.464103 2.488079 7.484244 6.864215 2.455406 4.962998 1.400887 2.847926 8.889047 7.854676 1.414478 0.000000 6.303341 3.653844 2.780358 3.756700 4.321912 2.491482 6.687244 5.670460 2.444176 4.452639 2.827079 1.404164 8.036946 6.305692 1.412877 2.466166 0.000000 4.166949 11.984406 11.132817 6.193160 4.229814 10.945018 2.416219 2.826231 7.210219 4.810947 8.541532 7.180562 1.415025 2.461010 9.609957 9.654063 8.473496 0.000000 4.607755 11.323528 10.250847 6.040108 3.759928 10.204389 2.800839 2.433861 6.827141 4.682895 8.228517 6.527950 2.465059 1.409397 8.956864 9.197467 7.712924 1.419199 0.000000 2.783374 6.691535 7.033179 1.022192 3.283179 6.165128 4.249404 4.293757 2.070131 2.048021 2.528682 3.375365 5.562318 5.656263 4.720064 3.926795 4.514249 6.653643 6.690566 0.000000 5.073691 4.828166 5.771093 2.635212 4.975723 4.648978 6.448269 6.233863 2.190471 4.016968 1.096982 3.460638 7.802984 7.477171 3.419895 2.163542 3.924053 8.810628 8.667454 2.291187 0.000000 4.612230 5.789072 4.857310 2.732655 2.233073 4.670369 4.639304 3.516799 2.174857 2.757820 3.449717 1.091345 5.938556 4.136125 3.436396 3.939037 2.181737 6.299804 5.539576 3.738057 4.353613 0.000000 3.132614 12.077076 11.630937 5.789214 4.592883 11.201931 2.186372 3.479396 7.070308 4.556576 8.206749 7.467023 1.093853 3.963197 9.767036 9.491431 8.859537 2.184172 3.456814 5.913348 8.200617 6.825661 0.000000 4.847874 9.523194 8.237531 5.166472 2.763233 8.332475 3.447731 2.169832 5.536873 4.039813 6.959353 4.871045 3.963123 1.093840 7.209156 7.692893 5.869476 3.460623 2.191173 6.046051 7.622623 3.794638 5.056969 0.000000 7.331244 2.424951 3.974900 4.603553 6.507646 2.687313 8.443083 7.898367 3.456891 5.915694 2.183458 3.940081 9.843535 8.924981 2.170726 1.092541 3.446532 10.665456 10.255608 4.636006 2.516889 5.031321 10.390196 8.782647 0.000000 7.032198 3.977026 2.434224 4.664115 4.769620 2.689197 7.176214 6.012041 3.444773 5.156295 3.919721 2.179670 8.463096 6.416731 2.166952 3.445455 1.093052 8.730782 7.819161 5.497944 5.016696 2.537152 9.362494 5.808391 4.330881 0.000000 5.065872 13.079143 12.207793 7.246724 5.324497 12.036393 3.409852 3.921042 8.294109 5.870279 9.613544 8.274412 2.171489 3.448098 10.704552 10.741431 9.561792 1.094864 2.182028 7.658056 9.849593 7.385266 2.505545 4.362175 11.746949 9.797714 0.000000 5.701545 11.997459 10.760744 7.017258 4.662714 10.829694 3.895611 3.426366 7.703117 5.686562 9.121478 7.260100 3.450379 2.169398 9.655755 10.011888 8.350942 2.178312 1.094857 7.716883 9.625305 6.219519 4.352763 2.523274 11.086740 8.330838 2.504531 0.000000 C13H9N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:19,18,14,13,11,12,16,17,9,15,8,7,10,4,5,6,2,3,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s1;s5s7;s4;s1s4s5;s9;s9;s7;s8;s6;s11s15;s12s15;s13;s14s18;s4;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0392508 0.1305804 0.1160046 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= 9316 NPrTT= 48011 LenC2= 7686 LenP2D= 24922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1211.89810952757 -1211.54864222665 0.349467300914 -1212.19404551999 -0.645403293334 -1212.16847971247 0.025565807517 -1212.24699563540 -0.078515922934 -1212.33447488687 -0.087479251465 -1212.34188004265 -0.007405155784 -1212.36548683021 -0.023606787554 -1212.36721813545 -0.001731305240 -1212.36740735342 -0.000189217972 -1212.36741044822 -0.000003094799 -1212.36756048885 -0.000150040631 -1212.36755926055 0.000001228301 -1212.36756072225 -0.000001461703 -1212.36756054420 0.000000178055 -1212.36756081322 -0.000000269021 -1212.36756090209 -0.000000088873 -1212.36756090232 -0.000000000233 -1212.36756090236 -0.000000000038 -1212.36756090239 -0.000000000033 -1212.36756090 20 1.207523241316e+03 -5.555008953006e+03 1.779396552839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752410. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.17D-14 1.15D-09 XBig12= 1.65D+03 3.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.17D-14 1.15D-09 XBig12= 4.85D+02 4.76D+00. 84 vectors produced by pass 2 Test12= 1.17D-14 1.15D-09 XBig12= 1.90D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 1.17D-14 1.15D-09 XBig12= 2.53D-03 5.87D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.15D-09 XBig12= 5.97D-07 9.62D-05. 25 vectors produced by pass 5 Test12= 1.17D-14 1.15D-09 XBig12= 6.15D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.15D-09 XBig12= 1.76D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.593 -6.942 202.923 -0.004 0.000 66.923 801.256 -4.196 534.986 -0.018 0.002 98.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1600.100S 2017-12-18T14:51:12.000+01:00 -88.13832 -18.79114 -18.79097 -14.20240 -14.08653 -14.02656 -10.02954 -9.99395 -9.97183 -9.96427 -9.96217 -9.94345 -9.94295 -9.93956 -9.93360 -9.92989 -9.92595 -9.92541 -9.92405 -7.73954 -5.76164 -5.75782 -5.74989 -1.09776 -0.94332 -0.94248 -0.89093 -0.81690 -0.79295 -0.75455 -0.73915 -0.71361 -0.69568 -0.68321 -0.64945 -0.61088 -0.57860 -0.56883 -0.55739 -0.53979 -0.52091 -0.49367 -0.48348 -0.45984 -0.45499 -0.44823 -0.44454 -0.42433 -0.42106 -0.41673 -0.40954 -0.40807 -0.40312 -0.38378 -0.37724 -0.37252 -0.34159 -0.34157 -0.33661 -0.32123 -0.30369 -0.28635 -0.26406 -0.25593 -0.25441 -0.25125 -0.24844 -0.23000 -0.22816 -0.20869 -0.13191 -0.07664 -0.06808 -0.05784 -0.05496 -0.03808 -0.00886 0.00951 0.03602 0.06083 0.08064 0.08827 0.09459 0.10026 0.11830 0.12756 0.12924 0.13611 0.14073 0.14372 0.14931 0.15705 0.16624 0.18182 0.19521 0.20201 0.21373 0.22057 0.23517 0.24361 0.24811 0.25671 0.25717 0.27057 0.27450 0.27876 0.30435 0.30570 0.31079 0.31510 0.31837 0.32212 0.32790 0.32824 0.33225 0.34282 0.34406 0.34897 0.35413 0.36527 0.36589 0.37551 0.38403 0.38406 0.39065 0.39215 0.39989 0.40447 0.41600 0.41615 0.42241 0.44450 0.45426 0.45844 0.46249 0.48251 0.48953 0.49601 0.52829 0.53963 0.55309 0.55964 0.56795 0.58357 0.58367 0.58945 0.59625 0.60205 0.61000 0.62146 0.62214 0.62740 0.64494 0.67792 0.68197 0.68830 0.69539 0.70298 0.74034 0.76080 0.79197 0.81288 0.83260 0.86070 0.88050 0.89194 0.89588 0.90201 0.91650 0.91755 0.94495 0.96172 0.97270 0.98898 1.00034 1.02166 1.06055 1.09156 1.11106 1.12196 1.15369 1.18229 1.19467 1.25840 1.28799 1.34400 1.35598 1.43438 1.43825 1.45130 1.50826 1.54914 1.75232 5.06963 5.09772 5.19019 7.46880 22.24534 22.30251 22.43233 22.51755 22.52705 22.54490 22.55483 22.59384 22.62476 22.64689 22.68648 22.74488 22.75433 31.35253 31.46234 31.53566 41.45672 41.56323 191.74026 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 S O O N N N C C C C C C C C C C C C C H H H H H H H H H 0.215504 -0.221813 -0.217836 -0.374561 -0.079363 0.018640 -0.318393 0.401910 0.474923 -0.201373 -0.433798 -0.295031 -0.276996 -0.345499 0.394760 -0.349096 -0.376062 -0.240991 -0.207797 0.326935 0.233453 0.323668 0.247693 0.257181 0.288838 0.286376 0.234094 0.234633 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 S O O N N N C C C C C C C C C C C C C 0.215504 -0.221813 -0.217836 -0.047626 -0.079363 0.018640 -0.318393 0.401910 0.474923 -0.201373 -0.200345 0.028637 -0.029303 -0.088318 0.394760 -0.060258 -0.089686 -0.006897 0.026836 0.00000 -2.74966001e+00 -1.29501183e+00 7.91332740e-04 4.19593020e+02 -6.94166888e+00 2.02922654e+02 -3.73123149e-03 -1.50938889e-04 6.69225060e+01 -0.9170 -0.0017 -0.0014 -0.0008 2.3878 8.3928 32.7767 45.8209 64.2278 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 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 32.7297 45.5856 64.2268 81.9599 93.3718 155.4332 177.3600 186.4000 202.1686 289.3915 291.2715 323.7416 363.2804 405.8384 420.4473 431.7567 483.5387 492.2902 494.1521 519.5601 538.4921 581.9710 598.8636 601.1862 622.2645 644.8021 668.0990 674.2711 728.9114 737.0582 751.0844 763.5850 769.6629 826.8108 833.0578 861.5800 879.6676 889.2991 944.2447 978.7163 984.1733 999.5208 1014.4612 1015.8080 1034.4411 1095.2432 1101.8306 1118.4475 1127.2240 1171.1378 1178.6400 1223.9320 1240.9290 1265.6848 1296.1441 1304.9668 1345.7490 1376.5846 1394.3282 1434.7634 1435.4474 1446.1074 1485.7168 1528.6330 1564.5449 1578.2518 1600.5059 1611.7172 1623.5243 3126.7659 3140.3969 3153.8947 3167.5865 3176.0740 3177.8532 3187.8499 3191.3367 3537.6455 7.1270 5.9305 7.3473 7.2792 6.9573 5.6549 8.9365 5.7682 10.9319 6.4315 5.9783 4.7558 7.9936 9.8791 3.0294 3.1775 9.5151 2.7917 8.8476 6.8372 4.6826 3.3100 1.6017 8.7834 7.3064 7.8939 4.8090 7.1692 2.8083 4.4258 7.5223 1.4979 8.4525 6.5085 1.3913 1.3813 1.4649 7.1900 1.3819 1.3415 1.3207 3.1521 1.3130 2.7694 3.5591 3.5027 2.8271 1.3504 1.6767 1.0991 1.4938 3.7490 2.5212 1.7615 1.9249 1.5802 8.3946 4.6618 5.7397 2.9543 4.4825 2.6943 2.5752 1.8773 6.9663 7.3832 4.6369 6.1449 8.0586 1.0908 1.0858 1.0904 1.0954 1.0898 1.1002 1.0945 1.0970 1.0763 0.0045 0.0073 0.0179 0.0288 0.0357 0.0805 0.1656 0.1181 0.2633 0.3173 0.2988 0.2937 0.6215 0.9587 0.3155 0.3490 1.3108 0.3986 1.2729 1.0874 0.8000 0.6605 0.3384 1.8704 1.6669 1.9337 1.2647 1.9204 0.8791 1.4166 2.5002 0.5146 2.9501 2.6215 0.5689 0.6041 0.6679 3.3502 0.7259 0.7571 0.7537 1.8554 0.7962 1.6837 2.2439 2.4756 2.0222 0.9953 1.2552 0.8882 1.2227 3.3089 2.2875 1.6626 1.9053 1.5855 8.9573 5.2049 6.5746 3.5832 5.4418 3.3197 3.3492 2.5846 10.0469 10.8354 6.9983 9.4047 12.5148 6.2835 6.3091 6.3906 6.4759 6.4768 6.5462 6.5533 6.5826 7.9362 0.2199 0.0607 0.5598 0.9591 3.4076 0.3730 3.2492 2.3278 1.5632 2.2424 2.0163 1.9959 1.9671 9.2274 0.1957 9.4022 1.2963 29.1105 2.5621 1.3318 0.4789 14.6559 44.5161 12.4503 1.6653 13.6407 20.9256 5.0194 11.2508 11.1308 18.5877 87.7969 3.9211 4.8526 32.7813 0.2460 65.2830 34.3206 3.5436 1.0101 0.1120 0.0124 0.1912 19.0960 2.4345 1.3022 127.1311 17.2537 12.8462 10.0407 343.1742 626.3843 31.3126 55.2523 13.5643 42.8066 92.9689 2.0178 172.1960 18.7328 26.5979 28.8348 33.5709 253.0300 298.8565 289.5595 80.6689 446.5173 55.0968 10.7514 1.5667 7.9820 14.7742 6.1451 20.2433 4.1447 2.5898 42.6464 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 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