Gaussian 09 GINC-KIMIK2024 CBGUSER 000243129 EM64L-G09RevD.01 21-Jan-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 252.27449999999982 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3431.inp" -scrdir="/scratch/" chk=000243129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243129 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 7 9 5 6 9 17 13 17 10 13 8 18 19 11 12 10 13 14 20 15 21 16 22 16 23 24 25 1.8219 1.737 1.6971 1.6987 1.3175 1.42 1.4044 1.3194 1.3197 1.3279 1.4919 1.1096 1.1095 1.4044 1.4044 1.4555 1.5146 1.3971 1.0892 1.3971 1.0892 1.3986 1.0892 1.3986 1.0892 1.0886 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 9 13 2 2 1 1 1 8 8 18 7 7 11 1 1 3 5 5 9 8 8 14 8 8 15 4 4 6 11 11 16 12 12 16 14 14 15 3 3 4 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 17 17 10 13 8 18 19 18 19 19 11 12 12 3 10 10 9 13 13 14 20 20 15 21 21 6 10 10 16 22 22 16 23 23 15 24 24 4 25 25 104.004 97.7708 118.7369 116.9145 107.6803 108.1079 103.9085 110.6721 110.6709 113.1811 113.1943 105.3411 120.1596 120.1579 119.6825 121.5991 116.5505 121.8503 130.7567 113.9082 115.3352 120.0029 120.1599 119.8371 120.0032 120.1613 119.8354 127.1949 120.2723 112.5328 120.2166 119.8145 119.9688 120.2162 119.8129 119.9709 119.8785 120.0597 120.0618 126.8908 114.0923 119.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 6 5 17 17 9 9 17 17 13 13 2 2 2 2 1 1 18 18 19 19 7 7 12 12 7 7 11 11 1 1 3 3 5 5 9 9 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 9 9 5 6 9 9 17 17 13 13 17 17 10 10 13 13 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 18 19 3 10 10 13 1 10 4 25 6 10 3 25 9 13 4 10 11 12 11 12 11 12 14 20 14 20 15 21 15 21 5 13 5 13 4 6 4 6 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 179.9848 58.1907 -58.206 0.0084 -179.9987 -0.0039 0.0049 179.9988 0.0063 -0.0032 -179.9989 -179.9995 0.0027 -0.0014 179.9942 -179.9985 0.0019 179.9976 -0.0044 90.1224 -89.9222 -149.7676 30.1877 -29.9931 149.9623 179.8278 -0.3032 -0.1278 179.7412 -179.8296 0.3008 0.126 -179.7436 0.0026 -179.9977 179.9956 -0.0048 179.9999 0.0017 0.0002 -179.9979 0.0479 179.9948 -179.8215 0.1254 -0.0443 -179.991 179.8257 -0.1209 0.0342 179.996 -179.9125 0.0492 -0.0361 -179.9978 179.9105 -0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6748 LenP2D= 21643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00862 0.01204 0.01267 0.01445 0.01557 0.01574 0.01653 0.01902 0.02044 0.02074 0.02083 0.02103 0.02107 0.02113 0.02117 0.02119 0.02130 0.02273 0.02953 0.05484 0.06330 0.09958 0.13777 0.14875 0.15974 0.16000 0.16000 0.16000 0.16008 0.16095 0.17768 0.22000 0.22002 0.23249 0.23519 0.24087 0.24982 0.25000 0.25020 0.25101 0.25881 0.28307 0.30088 0.32019 0.32646 0.32730 0.33193 0.33753 0.34901 0.34902 0.34907 0.34957 0.34980 0.35932 0.36750 0.41201 0.41533 0.41635 0.43186 0.43960 0.45140 0.45865 0.45907 0.50452 0.57247 0.59306 0.61373 0.61674 RFO step: Lambda=-3.60490828D-06. 1 2 3 0.00185083 0.00000338 0.00000000 0.00000416 0.00000158 0.00000158 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 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 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 3.64394 3.39560 3.40002 3.35707 2.53817 2.63620 2.62181 2.53568 2.55550 2.58272 2.84811 2.07931 2.07939 2.68188 2.68191 2.74993 2.79468 2.66853 2.07232 2.66854 2.07233 2.67280 2.07008 2.67276 2.07008 2.07026 2.06710 1.73900 1.69052 2.07282 1.99762 1.82907 1.85226 1.90080 1.84546 1.84494 1.98228 1.98241 1.89794 2.10364 2.10357 2.07597 2.11547 2.07816 2.08955 2.20517 2.04598 2.03203 2.10412 2.08607 2.09299 2.10442 2.08569 2.09308 2.13935 2.13689 2.00694 2.09596 2.09225 2.09497 2.09566 2.09227 2.09526 2.09023 2.09643 2.09652 2.23745 2.00634 2.03939 3.13248 0.99627 -1.01465 -0.00053 3.14026 0.00489 -0.00512 3.14142 0.00064 -0.00054 -3.14082 -3.13824 -0.00014 0.00027 3.14053 3.14110 -0.00342 -3.14088 0.00397 1.56905 -1.57736 -2.66277 0.47400 -0.48173 2.65503 3.13358 -0.00691 -0.00326 3.13943 -3.13317 0.00720 0.00367 -3.13914 -0.00264 -3.14132 3.13816 -0.00052 -3.13869 -0.00034 0.00027 3.13862 0.00134 -3.13830 -3.14135 0.00219 -0.00216 3.13761 3.14065 -0.00277 0.00022 -3.13995 3.13986 -0.00031 0.00018 3.14035 -3.13958 0.00059 0.00020 -0.00003 0.00017 -0.00042 0.00020 0.00002 -0.00008 -0.00016 -0.00009 -0.00021 0.00019 -0.00004 -0.00004 0.00006 0.00006 0.00017 0.00003 0.00008 0.00006 0.00009 0.00006 0.00010 0.00004 0.00010 0.00004 0.00005 -0.00003 0.00005 -0.00028 0.00004 0.00003 0.00018 0.00041 0.00016 -0.00008 -0.00008 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00017 -0.00002 -0.00015 0.00013 -0.00012 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00013 0.00005 -0.00018 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00011 0.00008 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00030 0.00032 0.00003 0.00000 0.00003 -0.00004 -0.00008 0.00004 -0.00005 0.00003 0.00014 0.00021 -0.00014 -0.00025 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00007 0.00000 -0.00008 0.00003 -0.00002 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 -0.00031 0.00093 -0.00014 0.00049 0.00004 -0.00002 -0.00011 0.00011 0.00006 0.00016 0.00017 -0.00006 -0.00007 -0.00007 -0.00007 -0.00036 0.00015 -0.00002 -0.00007 -0.00002 -0.00007 -0.00012 -0.00005 -0.00012 -0.00005 -0.00004 0.00005 0.00093 0.00087 -0.00001 -0.00008 -0.00067 -0.00104 0.00053 0.00002 0.00003 -0.00026 -0.00022 -0.00005 0.00004 0.00003 -0.00007 -0.00004 0.00012 -0.00008 -0.00046 0.00028 0.00018 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00049 -0.00008 0.00057 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00006 0.00023 -0.00030 -0.00023 -0.00022 -0.00018 -0.00022 -0.00010 -0.00325 0.00349 0.00032 0.00019 0.00013 -0.00028 -0.00136 0.00049 -0.00047 -0.00005 0.00095 0.00220 -0.00106 -0.00277 0.00044 0.00014 0.00066 0.00036 0.00017 -0.00013 -0.00015 -0.00028 0.00014 0.00002 0.00015 0.00028 -0.00015 -0.00002 0.00097 -0.00027 0.00109 -0.00014 -0.00133 0.00038 -0.00022 0.00150 -0.00012 -0.00008 0.00001 0.00004 0.00013 0.00009 -0.00001 -0.00004 0.00009 0.00001 0.00006 -0.00002 -0.00010 -0.00002 -0.00006 0.00002 0.00224 -0.00302 0.00116 -0.00199 -0.00021 0.00016 0.00034 -0.00037 -0.00055 -0.00062 -0.00075 0.00006 0.00009 0.00013 0.00014 0.00119 -0.00008 -0.00005 0.00011 -0.00003 0.00010 0.00017 0.00007 0.00017 0.00007 0.00006 -0.00006 -0.00098 -0.00139 0.00025 0.00007 0.00071 0.00207 -0.00161 -0.00066 -0.00069 0.00128 0.00117 0.00022 -0.00003 -0.00002 0.00006 0.00054 -0.00044 -0.00010 0.00062 -0.00024 -0.00037 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00091 0.00021 -0.00111 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00002 -0.00001 -0.00006 -0.00049 0.00054 0.00119 0.00094 0.00130 -0.00020 0.00061 -0.00444 0.00484 0.00066 -0.00015 0.00068 -0.00111 -0.00181 0.00104 -0.00111 0.00072 0.00142 0.00291 -0.00127 -0.00392 -0.00161 -0.00095 -0.00273 -0.00208 -0.00038 0.00027 0.00063 0.00075 -0.00001 0.00010 -0.00061 -0.00074 0.00003 -0.00010 0.00083 -0.00065 0.00163 0.00015 -0.00197 0.00068 -0.00063 0.00202 0.00007 0.00002 -0.00004 -0.00009 -0.00012 -0.00006 0.00001 0.00007 -0.00016 0.00001 -0.00011 0.00006 0.00018 0.00001 0.00012 -0.00005 0.00193 -0.00209 0.00102 -0.00150 -0.00017 0.00014 0.00023 -0.00026 -0.00049 -0.00046 -0.00058 0.00001 0.00002 0.00006 0.00006 0.00084 0.00007 -0.00006 0.00004 -0.00005 0.00003 0.00005 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00053 0.00024 -0.00001 0.00004 0.00102 -0.00107 -0.00064 -0.00066 0.00101 0.00095 0.00016 0.00000 0.00000 -0.00001 0.00051 -0.00032 -0.00019 0.00016 0.00003 -0.00019 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00042 0.00013 -0.00055 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00025 0.00025 0.00096 0.00072 0.00112 -0.00042 0.00051 -0.00768 0.00833 0.00098 0.00005 0.00081 -0.00139 -0.00316 0.00153 -0.00157 0.00067 0.00238 0.00511 -0.00234 -0.00670 -0.00117 -0.00082 -0.00207 -0.00172 -0.00021 0.00015 0.00048 0.00047 0.00014 0.00012 -0.00047 -0.00046 -0.00012 -0.00011 0.00180 -0.00091 0.00272 0.00001 -0.00330 0.00106 -0.00084 0.00352 -0.00005 -0.00006 -0.00003 -0.00005 0.00001 0.00003 0.00001 0.00003 -0.00006 0.00002 -0.00005 0.00004 0.00008 0.00000 0.00006 -0.00003 3.64586 3.39350 3.40105 3.35557 2.53800 2.63634 2.62204 2.53543 2.55501 2.58226 2.84753 2.07931 2.07941 2.68194 2.68197 2.75077 2.79475 2.66846 2.07236 2.66849 2.07236 2.67285 2.07011 2.67281 2.07010 2.07027 2.06709 1.73896 1.68998 2.07307 1.99761 1.82911 1.85328 1.89973 1.84482 1.84428 1.98329 1.98336 1.89810 2.10364 2.10357 2.07596 2.11598 2.07784 2.08936 2.20533 2.04601 2.03185 2.10412 2.08605 2.09301 2.10442 2.08566 2.09310 2.13977 2.13703 2.00639 2.09597 2.09224 2.09498 2.09566 2.09225 2.09527 2.09023 2.09643 2.09652 2.23745 2.00609 2.03964 3.13343 0.99699 -1.01354 -0.00095 3.14078 -0.00280 0.00321 -3.14078 0.00068 0.00027 3.14097 -3.14141 0.00139 -0.00130 3.14120 -3.13971 0.00169 3.13997 -0.00274 1.56788 -1.57818 -2.66484 0.47228 -0.48194 2.65518 3.13407 -0.00644 -0.00313 3.13955 -3.13364 0.00674 0.00355 -3.13925 -0.00084 3.14095 3.14088 -0.00051 3.14119 0.00072 -0.00057 -3.14105 0.00130 -3.13836 -3.14138 0.00215 -0.00215 3.13764 3.14066 -0.00274 0.00016 -3.13992 3.13981 -0.00027 0.00027 3.14035 -3.13952 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000103 0.008435 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.021413e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 7 9 5 6 9 17 13 17 10 13 8 18 19 11 12 10 13 14 20 15 21 16 22 16 23 24 25 1.9283 1.7969 1.7992 1.7765 1.3431 1.395 1.3874 1.3418 1.3523 1.3667 1.5072 1.1003 1.1004 1.4192 1.4192 1.4552 1.4789 1.4121 1.0966 1.4121 1.0966 1.4144 1.0954 1.4144 1.0954 1.0955 1.0939 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 5 9 13 2 2 1 1 1 8 8 18 7 7 11 1 1 3 5 5 9 8 8 14 8 8 15 4 4 6 11 11 16 12 12 16 14 14 15 3 3 4 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 17 17 10 13 8 18 19 18 19 19 11 12 12 3 10 10 9 13 13 14 20 20 15 21 21 6 10 10 16 22 22 16 23 23 15 24 24 4 25 25 99.6375 96.8594 118.764 114.4554 104.7981 106.1265 108.9077 105.7371 105.7072 113.5761 113.5836 108.744 120.5297 120.5256 118.9441 121.2077 119.07 119.7223 126.3469 117.2259 116.427 120.5575 119.5231 119.9194 120.5743 119.5012 119.9245 122.5756 122.435 114.9891 120.0898 119.8771 120.033 120.0726 119.878 120.0493 119.7614 120.1166 120.122 128.1962 114.9551 116.8487 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 = 0.0002|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 7 7 6 5 17 17 9 9 17 17 13 13 2 2 2 2 1 1 18 18 19 19 7 7 12 12 7 7 11 11 1 1 3 3 5 5 9 9 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 9 9 5 6 9 9 17 17 13 13 17 17 10 10 13 13 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 18 19 3 10 10 13 1 10 4 25 6 10 3 25 9 13 4 10 11 12 11 12 11 12 14 20 14 20 15 21 15 21 5 13 5 13 4 6 4 6 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 179.4776 57.0819 -58.1352 -0.0302 179.9239 0.2799 -0.2935 -180.0097 0.0365 -0.0311 180.0442 -179.808 -0.008 0.0156 179.9391 -180.0282 -0.1961 180.0411 0.2273 89.9001 -90.3763 -152.5655 27.1581 -27.6013 152.1223 179.541 -0.3961 -0.1869 179.876 -179.5177 0.4128 0.2103 -179.8593 -0.1514 180.0154 179.8035 -0.0298 180.1664 -0.0195 0.0154 -180.1705 0.077 -179.8112 -179.9862 0.1256 -0.1237 179.7716 179.9462 -0.1585 0.0127 -179.9057 179.9007 -0.0177 0.0105 179.9289 -179.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 252.27449999999982 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811787 0.000000 2.674180 4.799006 0.000000 4.584112 3.845477 2.450821 0.000000 3.142687 1.697080 3.682809 3.668345 0.000000 5.085293 1.698704 4.129304 2.447598 2.558370 0.000000 1.821893 6.485616 2.939972 5.340821 4.874402 6.471348 0.000000 2.617574 7.418908 4.407269 6.762683 5.734502 7.657423 1.491884 0.000000 1.736999 3.892708 1.317511 2.847232 2.523474 3.669423 2.805008 4.072255 0.000000 2.719493 2.445823 2.424469 2.532002 1.319694 2.366179 4.174124 5.298413 1.455467 0.000000 3.399480 8.014493 5.249027 7.543876 6.344152 8.343334 2.510640 1.404389 4.872403 6.012676 0.000000 3.397245 8.011416 5.248218 7.542470 6.341092 8.340833 2.510612 1.404382 4.870604 6.010248 2.428567 0.000000 4.103248 2.459916 2.809950 1.404444 2.378159 1.327925 5.299615 6.576783 2.509766 1.514578 7.312369 7.310269 0.000000 4.569006 9.078674 6.606909 8.890332 7.404253 9.556875 3.792910 2.426214 6.157372 7.221248 1.397118 2.798469 8.584633 0.000000 4.567348 9.075956 6.606280 8.889150 7.401630 9.554694 3.792906 2.426224 6.155956 7.219230 2.798479 1.397132 8.582850 2.420976 0.000000 5.054872 9.567242 7.192316 9.493889 7.881890 10.110291 4.295148 2.803267 6.709831 7.756506 2.423815 2.423808 9.156080 1.398616 1.398599 0.000000 3.986696 4.718493 1.420027 1.319362 4.076769 3.585632 4.345940 5.822299 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9.504202 1.095442 3.440422 2.179769 8.755007 5.569004 4.820808 2.504785 5.016139 0.000000 5.593891 10.207592 7.410474 9.720042 8.460635 10.579158 4.715989 3.449247 7.101876 8.245946 3.919878 2.176075 9.494142 3.440532 1.095439 2.179925 8.736697 4.818765 5.567675 5.016503 2.504895 4.347234 0.000000 6.346235 11.091616 8.351299 10.735979 9.297237 11.553909 5.445413 3.938286 7.997546 9.154484 3.441871 3.441751 10.471527 2.180740 2.180782 1.095532 9.731588 5.969133 5.969336 4.346880 4.346930 2.512345 2.512685 0.000000 4.849432 5.800922 2.104812 2.079140 5.177658 4.480642 4.715449 6.200739 3.312017 3.829042 7.029497 7.013225 3.289638 8.411133 8.397542 9.020152 1.093861 4.294661 4.312384 6.747778 6.717243 9.130331 9.107817 10.109970 0.000000 1.0819796 0.1564283 0.1438615 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6704 LenP2D= 21409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.16D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1437.67859820957 -1437.29731673712 0.381281472450 -1437.70082673742 -0.403510000297 -1436.39881875677 1.302007980650 -1437.87611088351 -1.477292126748 -1437.94438611187 -0.068275228353 -1438.00952063439 -0.065134522528 -1438.01421172835 -0.004691093955 -1438.01620238766 -0.001990659306 -1438.01652038718 -0.000317999524 -1438.01652598941 -0.000005602230 -1438.01652807324 -0.000002083832 -1438.01659448425 -0.000066411007 -1438.01659455789 -0.000000073637 -1438.01659430807 0.000000249820 -1438.01659471749 -0.000000409421 -1438.01659476883 -0.000000051344 -1438.01659477163 -0.000000002800 -1438.01659477168 -0.000000000050 -1438.01659477171 -0.000000000027 -1438.01659477173 -0.000000000020 -1438.01659477 21 1.433735249878e+03 -5.951701713373e+03 1.796397971477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54841179e+00 -3.44868509e-02 -3.11615209e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005365216 -0.030367290 0.011799858 0.025156404 -0.039240823 0.016121029 0.014849579 0.026431663 -0.009966092 0.022913544 -0.012238386 0.005434798 -0.042503790 -0.015001658 0.004707295 0.036708514 0.016964758 -0.005612769 -0.003328874 0.028286349 -0.011221194 -0.003998977 0.008128734 -0.003329060 0.012406584 -0.014714200 0.006094996 0.020820680 0.034832348 -0.013096488 0.002283923 0.002526517 0.003783371 0.002402110 -0.000739965 -0.004333221 -0.040147798 0.022247972 -0.009872257 -0.005212082 0.001107126 0.009960671 -0.004723679 -0.006131200 -0.008322452 -0.009339289 -0.003995664 0.001308794 -0.022871143 0.000182267 -0.000692798 0.000768432 -0.004938301 0.003477384 0.000795369 -0.005948929 0.000892171 0.002768951 0.002794819 0.002991032 0.002979288 0.000053686 -0.003940434 -0.002241005 0.000577538 0.003733035 -0.002025378 -0.002165985 -0.003232653 -0.004434275 -0.001795343 0.000584690 0.001338128 -0.006856030 0.002730293 0.042503790 0.014423885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1438.03570125016 -1438.03574779112 -0.000046540964 -1438.03572091039 0.000026880736 -1438.03574974163 -0.000028831243 -1438.03575172679 -0.000001985161 -1438.03575179144 -0.000000064646 -1438.03575182835 -0.000000036913 -1438.03575183017 -0.000000001820 -1438.03575183021 -0.000000000039 -1438.03575183025 -0.000000000037 -1438.03575183026 -0.000000000015 -1438.03575183 11 1.432883259380e+03 -5.900996612257e+03 1.771638581374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -88.189787 -88.126553 -14.073382 -14.066045 -14.035738 -14.031800 -10.014775 -10.008261 -9.994146 -9.993752 -9.950504 -9.935861 -9.921523 -9.921499 -9.920787 -9.920459 -9.920321 -7.788383 -7.727355 -5.811604 -5.805493 -5.799888 -5.750193 -5.744610 -5.738147 -0.960297 -0.919889 -0.868079 -0.823779 -0.796510 -0.759988 -0.733267 -0.697199 -0.688953 -0.645958 -0.621130 -0.604616 -0.562997 -0.561333 -0.538409 -0.515423 -0.481124 -0.473700 -0.441285 -0.438366 -0.431530 -0.422503 -0.409148 -0.388778 -0.382164 -0.379866 -0.372499 -0.366515 -0.344553 -0.341793 -0.321924 -0.318207 -0.314404 -0.313449 -0.284300 -0.274483 -0.274321 -0.270399 -0.241451 -0.237481 -0.229700 -0.225383 -0.153809 -0.074192 -0.071569 -0.068719 -0.066782 -0.051378 -0.037506 -0.011381 0.022303 0.056168 0.080405 0.085563 0.108284 0.119816 0.126030 0.127534 0.136289 0.141196 0.146883 0.155645 0.160369 0.178715 0.192709 0.200899 0.201336 0.222022 0.230643 0.233300 0.248731 0.249602 0.258308 0.272209 0.273292 0.281246 0.288008 0.290952 0.305150 0.312490 0.317159 0.321764 0.333128 0.341985 0.344150 0.345958 0.351281 0.357686 0.360132 0.383997 0.386823 0.387917 0.393374 0.402131 0.405612 0.410544 0.417842 0.432097 0.450705 0.453489 0.456741 0.467461 0.482564 0.483519 0.506894 0.513519 0.526132 0.529017 0.544516 0.546203 0.568112 0.579469 0.596873 0.605507 0.606722 0.617186 0.619473 0.625533 0.654341 0.654854 0.671375 0.684111 0.689794 0.714541 0.719165 0.734523 0.792355 0.804786 0.825426 0.866453 0.895444 0.900691 0.901879 0.933983 0.945913 0.994957 1.014100 1.015169 1.056601 1.081402 1.092613 1.101321 1.142202 1.166652 1.210227 1.274601 1.285462 1.311114 1.336107 1.397267 1.427269 1.470483 5.005311 5.056080 5.084411 5.099414 5.132769 5.236622 7.225333 7.429134 22.303621 22.317594 22.441566 22.508879 22.537052 22.537755 22.597605 22.636104 22.647343 22.652994 22.760494 31.432249 31.456211 31.496875 31.511584 191.445984 191.685739 121.096171 121.095947 22.046503 22.046274 22.045323 22.045698 15.954735 15.953662 15.951735 15.956078 15.955933 15.955616 15.953946 15.956135 15.955860 15.956014 15.956315 18.395728 18.393024 17.457726 17.463578 17.473929 17.453302 17.462188 17.471561 1.813703 1.911713 2.062696 2.183311 1.510159 1.953602 1.884429 1.970021 1.607406 1.999199 1.797134 1.841568 1.987941 1.432313 1.536341 1.584576 1.784904 1.043315 1.588735 1.139506 1.204490 1.398658 1.518383 1.202709 1.359746 1.302863 2.201457 1.373535 1.392279 1.303260 1.630295 1.567384 1.847228 1.363771 1.754692 1.783244 1.820068 2.029360 1.180169 1.362985 1.857491 1.902010 2.037997 2.379284 1.882170 1.926235 1.799295 1.407125 2.561007 2.142889 2.469142 2.244629 1.505449 1.221491 1.289122 1.234795 1.210652 1.694183 1.652486 1.350395 1.245872 1.936379 1.485041 1.731833 1.771131 1.775179 0.775088 1.148128 1.267003 1.127111 1.762231 1.158181 1.597024 1.751249 1.434817 1.349088 1.304053 1.693394 1.334263 1.209382 2.016545 1.350481 2.109282 1.982508 1.622270 1.990629 1.726256 1.946505 2.150174 1.602090 2.361818 1.987109 2.079972 2.265892 2.459096 1.999340 2.157346 2.167656 2.090233 2.271230 2.349568 2.521484 1.943347 2.099507 2.134118 2.989658 2.108750 2.690412 2.897216 2.096391 2.137446 2.390615 2.072313 2.161243 2.588094 2.182019 2.573215 2.523113 2.032122 2.229671 2.188635 2.042341 2.600085 2.902878 2.239906 2.412143 2.380908 2.775992 2.647143 2.630962 2.539123 2.799542 2.986671 2.864239 3.046764 2.977423 2.933295 3.020893 2.820537 3.062192 2.821489 2.616254 2.547722 2.717058 2.700522 3.948065 2.649648 2.934922 4.050767 4.028127 4.262470 2.910837 13.826129 13.876962 13.853983 13.836763 13.871957 13.872025 29.658441 29.778595 57.411741 57.411892 57.398519 57.410611 57.406466 57.402511 57.400942 57.387892 57.385391 57.395176 57.380775 80.068477 80.066815 80.071452 80.067396 495.076402 495.279530 1.432883259380D+03 PT1125S 2018-01-21T09:28:27.000+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 S S N N N N C C C C C C C C C C C H H H H H H H H 0.381016 0.630118 0.000162 0.052113 -0.372382 -0.353348 -0.837540 0.447491 -0.305327 0.082248 -0.369400 -0.368916 0.011639 -0.221217 -0.221166 -0.237405 -0.357493 0.298438 0.298445 0.243138 0.243163 0.233979 0.233939 0.236509 0.251794 0.00000 -14.03180 -10.01478 -10.00826 -9.99415 -9.99375 -9.95050 -9.93586 -9.92152 -9.92150 -9.92079 -9.92046 -9.92032 -7.78838 -7.72736 -5.81160 -5.80549 -5.79989 -5.75019 -5.74461 -5.73815 -0.96030 -0.91989 -0.86808 -0.82378 -0.79651 -0.75999 -0.73327 -0.69720 -0.68895 -0.64596 -0.62113 -0.60462 -0.56300 -0.56133 -0.53841 -0.51542 -0.48112 -0.47370 -0.44128 -0.43837 -0.43153 -0.42250 -0.40915 -0.38878 -0.38216 -0.37987 -0.37250 -0.36651 -0.34455 -0.34179 -0.32192 -0.31821 -0.31440 -0.31345 -0.28430 -0.27448 -0.27432 -0.27040 -0.24145 -0.23748 -0.22970 -0.22538 -0.15381 -0.07419 -0.07157 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74112 1.22723 0.97925 1.00637 1.09618 0.86103 1.78881 1.79839 1.80642 0.21218 0.21066 0.20962 0.57845 0.70181 0.80067 0.28132 0.57173 0.80583 0.74126 1.22701 0.98141 1.00457 1.15470 0.82421 1.78901 1.79623 1.80424 0.21208 0.21056 0.20971 0.58226 0.67902 0.77467 0.29085 0.44957 0.74237 1.15973 0.83033 0.88202 0.76089 1.07773 0.97078 0.88596 0.14442 0.02382 0.26356 1.15983 0.83023 0.89813 0.74086 1.09527 0.94703 0.86799 0.14060 0.04123 0.23777 1.16027 0.82972 0.91629 0.95003 0.89350 0.99442 0.86843 0.20192 0.22856 0.30567 1.16028 0.82972 0.92028 0.94253 1.07097 0.83072 0.85547 0.30856 0.12050 0.29570 1.17435 0.81406 0.72082 0.86438 0.84211 0.84404 0.95482 0.08327 0.16951 0.33574 1.17438 0.81402 0.75156 0.39905 0.87179 0.81106 0.90456 -0.14109 0.11348 -0.17199 1.17443 0.81396 0.75672 0.62904 0.89523 0.87490 0.78437 0.04905 0.09115 0.22209 1.17435 0.81388 0.77132 0.33762 0.92277 0.85425 0.81945 -0.05486 0.04639 0.18620 1.17441 0.81405 0.75433 0.55079 0.90555 0.79711 0.90282 0.07641 0.24266 0.15502 1.17441 0.81405 0.75434 0.55106 0.90712 0.78893 0.90933 0.08575 0.20038 0.18875 1.17439 0.81402 0.78260 0.26354 0.86574 0.87960 0.82244 0.16298 0.01735 0.17823 1.17442 0.81415 0.75677 0.51801 0.90211 0.78698 0.91364 0.04368 0.18381 0.12527 1.17442 0.81415 0.75677 0.51799 0.90066 0.79258 0.90949 0.03380 0.22151 0.09743 1.17443 0.81417 0.75698 0.53372 0.92202 0.78671 0.88995 0.15440 0.19639 0.00344 1.17450 0.81420 0.78744 0.47388 0.83631 0.94105 0.77107 0.20686 0.16358 0.19705 0.50672 0.19366 0.50685 0.19381 0.51534 0.24606 0.51534 0.24625 0.51549 0.25322 0.51548 0.25318 0.51536 0.25114 0.51326 0.23008 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 S S N N N N C C C C C C C C C C C H H H H H H H H 0.322934 0.526262 0.000761 0.041064 -0.348825 -0.334731 -0.803110 0.473182 -0.290953 0.128624 -0.373153 -0.374112 0.039102 -0.218823 -0.218811 -0.232223 -0.365944 0.299611 0.299339 0.238602 0.238412 0.231293 0.231337 0.233502 0.256661 0.00000 -1.69303733e+00 -2.39807405e-02 -3.84407866e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3033 -0.0610 -0.0977 4.3048 -118.4681 -113.4479 -106.8586 -4.9672 1.5656 2.8952 -5.5433 -0.5230 6.0663 -4.9672 1.5656 2.8952 -281.4334 62.3888 -31.6419 -8.8074 -53.7106 13.7430 -39.5382 18.6298 -12.8003 -16.8739 -8467.6213 -968.0376 -478.0505 88.3903 -165.2643 153.1680 110.4747 -178.5898 143.9948 -1547.0686 -1368.6042 -242.0711 82.2989 -50.6309 57.8928 0 -1438.0357518 5.474E-9 1.848E-4 -4.12129,-0.3888362,4.5101261,-3.6930277,1.1639694,2.1525339 C01 [X(C11H8N4S2)] -1.6930373 -0.0239807 -0.0384408 @ 0.000236387 -0.000113891 0.000042435 0.000450680 0.000343605 0.000402710 0.000120560 0.000182502 -0.000139554 -0.000208939 -0.000056873 -0.000033543 0.000031251 0.000078158 -0.000521536 -0.000644635 -0.000611343 -0.000328378 0.000000670 0.000171574 -0.000068507 -0.000125631 0.000023293 -0.000025774 -0.000338031 -0.000058867 0.000091562 -0.000035261 -0.000163918 0.000245679 0.000007089 -0.000001850 -0.000000770 0.000005671 0.000010416 0.000006660 0.000382168 0.000349788 0.000222213 -0.000013280 0.000016183 0.000059256 -0.000018212 -0.000034723 -0.000048256 -0.000050527 -0.000015344 0.000004533 0.000284196 -0.000001267 0.000101401 0.000007514 -0.000051403 0.000032634 0.000009252 -0.000046685 -0.000007203 0.000029627 0.000046889 0.000031814 0.000032647 0.000000675 -0.000046732 -0.000016373 0.000015627 0.000036394 -0.000013143 -0.000024678 -0.000029573 -0.000043067 -0.000013889 0.000008496 -0.000090615 -0.000043979 -0.000035959 252.27449999999982 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243129 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.27449999999982 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3884.inp" -scrdir="/scratch/" chk=000243129-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243129 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000697 0.000187 0.051905 0.016400 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.330637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.4390646578 202 464 202 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 252.27449999999982 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937128 0.000000 2.744775 4.864896 0.000000 4.670569 3.881621 2.462020 0.000000 3.166536 1.799216 3.691822 3.702498 0.000000 5.208562 1.776483 4.147441 2.415507 2.675174 0.000000 1.928287 6.640538 2.914399 5.342913 4.950775 6.558007 0.000000 2.805938 7.741652 4.416619 6.826103 5.971203 7.878085 1.507153 0.000000 1.796872 3.953417 1.343141 2.873698 2.505791 3.711113 2.847312 4.196136 0.000000 2.808438 2.511736 2.420693 2.512556 1.352311 2.400566 4.249489 5.502684 1.455203 0.000000 3.599120 8.404483 5.285295 7.643658 6.639898 8.622089 2.541399 1.419191 5.028473 6.265851 0.000000 3.604224 8.404722 5.274320 7.631893 6.643200 8.617440 2.541361 1.419206 5.023661 6.262765 2.444942 0.000000 4.159217 2.524397 2.783797 1.387404 2.417800 1.366718 5.307018 6.689353 2.494054 1.478883 7.473186 7.465874 0.000000 4.800229 9.577480 6.664702 9.028679 7.795383 9.920826 3.840186 2.458851 6.354265 7.544776 1.412124 2.824072 8.808624 0.000000 4.804363 9.578003 6.656102 9.018836 7.798522 9.917014 3.840302 2.459078 6.350662 7.542463 2.824444 1.412133 8.802615 2.446817 0.000000 5.304847 10.116524 7.256322 9.645862 8.317762 10.511806 4.349889 2.842756 6.924404 8.111263 2.448934 2.448714 9.406176 1.414383 1.414365 0.000000 4.036325 4.764862 1.395019 1.341825 4.083941 3.578766 4.286941 5.793593 2.356559 2.736219 6.634843 6.621330 2.294946 8.025806 8.014709 8.636096 0.000000 2.465753 6.772369 2.716075 5.106485 5.179561 6.518576 1.100322 2.192896 2.934146 4.338777 3.437858 2.726973 5.229682 4.619772 4.117898 4.893232 3.983173 0.000000 2.465348 6.776991 2.732140 5.120573 5.181651 6.526560 1.100364 2.193019 2.943599 4.346129 2.728797 3.436652 5.240253 4.119176 4.619073 4.893465 3.999575 1.788753 0.000000 3.650449 8.170113 5.088027 7.337676 6.473022 8.326526 2.746824 2.179568 4.873564 6.060116 1.096625 3.438991 7.194331 2.177493 3.921068 3.441909 6.362729 3.759053 2.521603 0.000000 3.658891 8.170049 5.067307 7.315427 6.478533 8.317475 2.746369 2.179347 4.864244 6.053942 3.438843 1.096628 7.180339 3.920700 2.177559 3.441787 6.337237 2.517887 3.756639 4.345119 0.000000 5.587677 10.206799 7.424407 9.736472 8.455565 10.585646 4.715997 3.449078 7.107754 8.249834 2.176059 3.919510 9.504202 1.095442 3.440422 2.179769 8.755007 5.569004 4.820809 2.504785 5.016139 0.000000 5.593891 10.207592 7.410473 9.720042 8.460635 10.579157 4.715988 3.449247 7.101876 8.245946 3.919878 2.176075 9.494142 3.440531 1.095438 2.179925 8.736696 4.818764 5.567675 5.016502 2.504895 4.347234 0.000000 6.346235 11.091616 8.351299 10.735979 9.297237 11.553909 5.445413 3.938286 7.997546 9.154484 3.441871 3.441752 10.471527 2.180740 2.180782 1.095532 9.731588 5.969132 5.969336 4.346880 4.346929 2.512345 2.512685 0.000000 4.849432 5.800921 2.104812 2.079140 5.177657 4.480642 4.715449 6.200739 3.312017 3.829042 7.029497 7.013225 3.289637 8.411133 8.397542 9.020152 1.093861 4.294661 4.312384 6.747779 6.717243 9.130332 9.107817 10.109970 0.000000 C11H8N4S2 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 0 252.27449999999982 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,3,5,6,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.2/rA:25SSN2N2N2N2CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s2;s1;s7;s1s3;s5s9;s8;s8;s4s6s10;s11;s12;s14s15;s3s4;s7;s7;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0819799 0.1564283 0.1438615 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= 8001 NPrTT= 40282 LenC2= 6704 LenP2D= 21409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.16D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1437.69948669733 -1437.72838594600 -0.028899248667 -1437.46537876902 0.263007176983 -1437.61969686081 -0.154318091792 -1437.84097541814 -0.221278557331 -1437.91435962705 -0.073384208908 -1437.99364731923 -0.079287692177 -1438.03267696787 -0.039029648647 -1438.03483987207 -0.002162904192 -1438.03558977161 -0.000749899546 -1438.03560334710 -0.000013575492 -1438.03560743575 -0.000004088650 -1438.03571943797 -0.000112002221 -1438.03571905204 0.000000385936 -1438.03571922633 -0.000000174294 -1438.03571958810 -0.000000361770 -1438.03571986573 -0.000000277630 -1438.03571987505 -0.000000009314 -1438.03571987508 -0.000000000035 -1438.03571987510 -0.000000000020 -1438.03571987513 -0.000000000028 -1438.03571988 21 1.432883255701e+03 -5.900996503525e+03 1.771638463292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387091. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.16D-14 1.28D-09 XBig12= 1.17D+03 2.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.16D-14 1.28D-09 XBig12= 1.01D+03 6.76D+00. 75 vectors produced by pass 2 Test12= 1.16D-14 1.28D-09 XBig12= 3.40D+00 3.20D-01. 75 vectors produced by pass 3 Test12= 1.16D-14 1.28D-09 XBig12= 7.50D-03 1.24D-02. 68 vectors produced by pass 4 Test12= 1.16D-14 1.28D-09 XBig12= 6.09D-06 3.19D-04. 23 vectors produced by pass 5 Test12= 1.16D-14 1.28D-09 XBig12= 1.28D-09 4.50D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.28D-09 XBig12= 2.08D-13 4.72D-08. 1 vectors produced by pass 7 Test12= 1.16D-14 1.28D-09 XBig12= 2.70D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 394 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.780 -6.716 161.523 -0.059 0.207 112.926 656.325 -34.090 413.817 -0.518 0.545 218.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.400S 2018-01-21T09:34:08.000+01:00 -88.18980 -88.12656 -14.07339 -14.06605 -14.03574 -14.03180 -10.01478 -10.00827 -9.99415 -9.99375 -9.95050 -9.93585 -9.92152 -9.92149 -9.92078 -9.92046 -9.92032 -7.78840 -7.72736 -5.81162 -5.80551 -5.79990 -5.75020 -5.74461 -5.73815 -0.96030 -0.91989 -0.86808 -0.82378 -0.79650 -0.75999 -0.73327 -0.69720 -0.68895 -0.64596 -0.62113 -0.60462 -0.56300 -0.56133 -0.53841 -0.51543 -0.48113 -0.47369 -0.44129 -0.43837 -0.43153 -0.42250 -0.40915 -0.38877 -0.38216 -0.37986 -0.37251 -0.36651 -0.34456 -0.34179 -0.32192 -0.31821 -0.31441 -0.31344 -0.28430 -0.27449 -0.27433 -0.27040 -0.24145 -0.23747 -0.22970 -0.22538 -0.15381 -0.07420 -0.07157 -0.06872 -0.06678 -0.05137 -0.03751 -0.01139 0.02229 0.05617 0.08041 0.08556 0.10829 0.11982 0.12604 0.12755 0.13628 0.14120 0.14689 0.15566 0.16037 0.17872 0.19270 0.20093 0.20134 0.22204 0.23070 0.23329 0.24875 0.24961 0.25831 0.27223 0.27329 0.28125 0.28801 0.29095 0.30516 0.31251 0.31716 0.32177 0.33313 0.34199 0.34416 0.34597 0.35129 0.35768 0.36013 0.38400 0.38681 0.38791 0.39335 0.40213 0.40560 0.41056 0.41785 0.43211 0.45072 0.45350 0.45679 0.46748 0.48257 0.48352 0.50689 0.51352 0.52613 0.52902 0.54453 0.54620 0.56810 0.57947 0.59689 0.60551 0.60672 0.61716 0.61948 0.62552 0.65434 0.65487 0.67136 0.68410 0.68976 0.71454 0.71913 0.73455 0.79239 0.80478 0.82542 0.86647 0.89543 0.90070 0.90188 0.93399 0.94592 0.99496 1.01409 1.01517 1.05659 1.08142 1.09261 1.10133 1.14221 1.16665 1.21023 1.27459 1.28545 1.31112 1.33610 1.39732 1.42726 1.47048 5.00531 5.05608 5.08441 5.09939 5.13276 5.23661 7.22532 7.42912 22.30362 22.31759 22.44157 22.50888 22.53706 22.53775 22.59761 22.63610 22.64735 22.65300 22.76050 31.43224 31.45621 31.49688 31.51158 191.44597 191.68573 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 S S N N N N C C C C C C C C C C C H H H H H H H H 0.322905 0.526255 0.000686 0.040988 -0.348850 -0.334711 -0.803186 0.473174 -0.290900 0.128672 -0.373126 -0.374074 0.039173 -0.218815 -0.218796 -0.232226 -0.365880 0.299617 0.299341 0.238567 0.238409 0.231285 0.231332 0.233494 0.256666 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 S S N N N N C C C C C C C C C C C 0.322905 0.526255 0.000686 0.040988 -0.348850 -0.334711 -0.204227 0.473174 -0.290900 0.128672 -0.134559 -0.135666 0.039173 0.012470 0.012536 0.001268 -0.109214 0.00000 1.68931711e+00 -1.14306092e-01 -3.06849715e-05 3.13779992e+02 -6.71644183e+00 1.61523138e+02 -5.91107901e-02 2.06703346e-01 1.12926076e+02 -7.2403 -2.9359 -0.0015 0.0002 0.0019 2.4812 13.7957 25.6188 46.0887 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 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 13.4918 25.0258 46.0871 67.6093 111.8828 122.8288 161.8193 191.8331 253.1908 261.1496 323.1115 393.7334 401.6079 426.8690 444.6598 472.3119 490.5064 555.0235 557.6452 566.8682 610.5100 613.7938 616.8211 645.2230 700.4252 702.5079 721.3279 775.6239 797.5079 803.5427 812.0995 852.4860 880.3954 928.4092 932.9373 941.8611 978.8895 990.0593 999.5717 1026.6031 1075.4270 1105.4220 1123.8233 1174.7311 1185.5289 1188.8125 1218.9153 1246.6586 1275.4676 1297.3996 1325.6496 1369.3375 1385.4283 1402.7262 1419.7293 1438.1322 1441.2539 1483.2361 1484.5529 1594.1126 1614.2898 3053.0189 3124.9291 3125.6647 3129.8591 3139.2301 3151.7867 3167.9877 3171.6089 6.2833 4.2575 7.5454 5.3797 12.2233 6.9213 8.7919 12.4167 6.0601 7.1231 2.2114 14.9533 2.7968 11.2803 9.1330 4.5389 10.6581 6.4331 4.7774 11.2759 11.6230 9.2037 6.3320 5.4635 7.2722 1.8704 11.8993 2.1574 9.6869 11.7921 4.3411 1.2523 1.5421 1.4647 1.4563 9.7612 1.3918 6.2032 1.3249 2.1938 1.4896 8.4707 1.0818 1.0527 4.4463 1.1790 2.0355 1.5258 10.9176 6.7232 1.2795 1.9429 8.8368 6.4300 4.0301 1.1241 2.2033 7.2991 2.5441 6.0989 6.1425 1.0582 1.0857 1.0910 1.1056 1.0918 1.0963 1.1017 1.0924 0.0007 0.0016 0.0094 0.0145 0.0901 0.0615 0.1356 0.2692 0.2289 0.2862 0.1360 1.3658 0.2658 1.2110 1.0639 0.5966 1.5108 1.1676 0.8753 2.1348 2.5524 2.0429 1.4194 1.3401 2.1020 0.5438 3.6479 0.7647 3.6300 4.4860 1.6868 0.5362 0.7042 0.7438 0.7468 5.1018 0.7858 3.5825 0.7799 1.3623 1.0151 6.0985 0.8050 0.8559 3.6819 0.9817 1.7819 1.3972 10.4645 6.6676 1.3248 2.1465 9.9934 7.4543 4.7861 1.3698 2.6966 9.4611 3.3034 9.1315 9.4310 5.8114 6.2465 6.2798 6.3811 6.3392 6.4163 6.5144 6.4743 0.1140 0.0855 0.0367 0.4207 0.8049 1.5765 1.7944 0.1636 2.3300 0.7818 0.8699 1.6970 0.0044 13.0740 4.7117 3.8418 1.6321 32.4145 16.8165 1.0384 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