Gaussian 09 GINC-KIMIK2069 CBGUSER 000253259 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.14799999999997 0 1 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31849.inp" -scrdir="/scratch/" chk=000253259.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 000253259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 11 5 6 7 9 12 9 11 10 11 8 10 14 15 9 10 13 1.6976 1.7002 1.4145 1.3744 1.0258 1.3509 1.4016 1.3998 1.3263 1.3201 1.3283 1.0334 1.0333 1.4675 1.5137 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 9 9 10 1 1 2 2 14 5 5 9 2 2 3 4 4 6 3 3 4 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 12 12 11 11 8 10 14 15 15 9 10 10 3 8 8 6 8 8 4 13 13 97.5777 124.1631 113.7544 122.0824 118.4923 116.8687 107.5982 108.4581 109.9848 110.0063 105.2704 130.1151 114.2577 115.6272 119.7733 119.4686 120.7581 127.389 120.5028 112.1082 127.7511 113.9944 118.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 9 9 12 12 7 7 12 12 11 11 9 9 11 11 10 10 1 1 1 1 5 5 10 10 5 5 9 9 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 5 6 7 7 7 7 9 9 9 9 9 9 11 11 10 10 11 11 8 8 10 10 9 9 9 9 10 10 10 10 8 10 14 15 14 15 3 8 3 8 2 8 4 13 6 8 3 13 9 10 4 8 2 3 2 3 4 6 4 6 -0.0112 0.0158 57.8333 -57.676 -122.2312 122.2595 -0.0233 179.9717 -179.9536 0.0414 -179.9924 0.0128 0.0082 179.9852 -179.9967 0.0063 -0.0176 -179.9937 179.9962 0.004 179.9875 -0.0153 -0.0084 179.9865 179.9837 -0.0214 -179.9948 0.0078 0.0118 -179.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2883 LenP2D= 10274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.28D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01235 0.01340 0.01478 0.01578 0.01726 0.01800 0.02031 0.02097 0.02137 0.02246 0.05233 0.14862 0.15794 0.16000 0.16013 0.17531 0.22005 0.24007 0.24995 0.25000 0.25122 0.25444 0.32007 0.33366 0.34578 0.35675 0.40122 0.42272 0.42553 0.43421 0.43594 0.44503 0.45201 0.50217 0.54522 0.56969 0.59139 0.65758 RFO step: Lambda=-2.65729875D-05 EMin= 1.10203470D-02 1 2 3 0.00189929 0.00000217 0.00000000 0.00000338 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.40392 3.36415 2.68230 2.59006 1.93235 2.55754 2.62623 2.62101 2.54568 2.55468 2.58845 1.94676 1.94669 2.75828 2.77793 2.06796 1.68008 2.16207 2.03817 2.08295 2.05470 1.99578 1.83028 1.86159 1.92374 1.92329 1.92672 2.19174 2.05619 2.03526 2.10520 2.08371 2.09428 2.15049 2.13604 1.99665 2.25031 2.00180 2.03107 0.00060 -0.00066 1.07229 -1.05850 -2.07153 2.08086 -0.00005 3.14045 -3.13936 0.00114 3.14033 -0.00016 -0.00057 -3.14143 -3.14102 -0.00013 0.00070 3.14155 -3.14085 -0.00039 3.14148 0.00054 0.00059 3.14110 -3.13988 0.00063 -3.14105 -0.00010 -0.00049 3.14046 0.00000 -0.00154 -0.00102 -0.00035 0.00002 -0.00105 0.00047 0.00006 -0.00111 -0.00230 -0.00166 0.00021 0.00020 0.00035 0.00177 -0.00004 0.00223 0.00015 -0.00023 0.00009 0.00029 -0.00027 -0.00211 -0.00181 0.00034 0.00032 -0.00034 -0.00063 0.00095 -0.00033 0.00019 -0.00007 -0.00012 -0.00064 -0.00009 0.00073 0.00051 -0.00013 -0.00038 -0.00006 0.00006 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00319 -0.00165 0.00116 0.00006 -0.00056 -0.00011 0.00071 -0.00106 -0.00054 -0.00046 -0.00150 0.00069 0.00070 -0.00189 0.00415 -0.00082 0.00482 -0.00048 0.00095 -0.00046 0.00016 -0.00076 -0.00308 -0.00343 -0.00132 -0.00132 0.00120 -0.00033 0.00057 -0.00024 0.00033 -0.00025 -0.00008 -0.00122 0.00010 0.00111 0.00082 -0.00073 -0.00008 -0.00042 0.00041 -0.00062 -0.00037 -0.00052 -0.00027 0.00017 -0.00001 0.00006 -0.00011 -0.00023 -0.00005 0.00004 -0.00013 0.00001 0.00018 -0.00010 0.00007 0.00034 0.00033 -0.00012 -0.00028 0.00030 0.00013 0.00031 0.00013 -0.00020 -0.00004 -0.00020 -0.00005 0.00227 -0.00226 -0.00297 -0.00061 0.00060 -0.00166 0.00012 0.00129 -0.00127 -0.00235 -0.00072 -0.00023 -0.00026 0.00297 0.00026 0.00079 0.00020 0.00101 -0.00234 0.00133 0.00013 -0.00003 -0.00097 0.00008 0.00320 0.00313 -0.00351 -0.00032 0.00074 -0.00042 -0.00010 0.00021 -0.00011 0.00042 -0.00037 -0.00005 0.00081 0.00033 -0.00113 -0.00181 0.00184 0.00184 0.00205 0.00121 0.00142 -0.00033 -0.00035 0.00031 0.00030 0.00033 0.00035 0.00044 -0.00040 -0.00037 0.00029 -0.00075 0.00010 0.00026 0.00135 -0.00074 -0.00136 0.00041 0.00039 -0.00068 -0.00070 -0.00063 -0.00002 0.00037 0.00098 -0.00093 -0.00392 -0.00181 -0.00055 0.00004 -0.00177 0.00082 0.00022 -0.00181 -0.00280 -0.00222 0.00046 0.00045 0.00107 0.00442 -0.00003 0.00501 0.00053 -0.00139 0.00086 0.00029 -0.00079 -0.00405 -0.00335 0.00187 0.00181 -0.00231 -0.00066 0.00132 -0.00066 0.00023 -0.00004 -0.00018 -0.00080 -0.00027 0.00107 0.00162 -0.00041 -0.00122 -0.00223 0.00224 0.00122 0.00167 0.00069 0.00115 -0.00016 -0.00036 0.00038 0.00018 0.00010 0.00029 0.00048 -0.00053 -0.00036 0.00048 -0.00085 0.00017 0.00059 0.00169 -0.00086 -0.00164 0.00071 0.00052 -0.00037 -0.00057 -0.00083 -0.00006 0.00017 0.00094 3.40300 3.36024 2.68049 2.58951 1.93239 2.55577 2.62705 2.62124 2.54387 2.55188 2.58624 1.94722 1.94714 2.75936 2.78235 2.06793 1.68509 2.16259 2.03677 2.08381 2.05499 1.99499 1.82623 1.85823 1.92562 1.92510 1.92440 2.19108 2.05750 2.03460 2.10543 2.08367 2.09409 2.14970 2.13577 1.99772 2.25194 2.00139 2.02986 -0.00164 0.00159 1.07351 -1.05683 -2.07083 2.08201 -0.00021 3.14009 -3.13898 0.00132 3.14043 0.00013 -0.00010 3.14123 -3.14138 0.00035 -0.00015 -3.14147 -3.14026 0.00130 3.14062 -0.00110 0.00130 -3.14157 -3.14025 0.00006 3.14131 -0.00016 -0.00032 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002298 0.000698 0.008613 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.228882e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 11 5 6 7 9 12 9 11 10 11 8 10 14 15 9 10 13 1.8013 1.7802 1.4194 1.3706 1.0226 1.3534 1.3897 1.387 1.3471 1.3519 1.3698 1.0302 1.0301 1.4596 1.47 1.0943 -DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0023|-DE/DX = -0.0017|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0018|-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 5 7 7 9 9 10 1 1 2 2 14 5 5 9 2 2 3 4 4 6 3 3 4 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 12 12 11 11 8 10 14 15 15 9 10 10 3 8 8 6 8 8 4 13 13 96.2615 123.8773 116.7783 119.3443 117.7255 114.3497 104.8672 106.661 110.2225 110.1966 110.3928 125.5775 117.8107 116.6118 120.619 119.3878 119.9932 123.2142 122.3863 114.3996 128.9335 114.6947 116.3718 -DE/DX = 0.0022|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = -0.0018|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004 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 6 5 9 9 12 12 7 7 12 12 11 11 9 9 11 11 10 10 1 1 1 1 5 5 10 10 5 5 9 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 5 6 7 7 7 7 9 9 9 9 9 9 11 11 10 10 11 11 8 8 10 10 9 9 9 9 10 10 10 8 10 14 15 14 15 3 8 3 8 2 8 4 13 6 8 3 13 9 10 4 8 2 3 2 3 4 6 4 0.0341 -0.0378 61.4378 -60.6477 -118.6898 119.2247 -0.0028 179.9346 -179.8721 0.0653 179.9276 -0.0094 -0.0328 180.0093 -179.9671 -0.0072 0.0403 -180.0024 -179.9574 -0.0224 179.9937 0.0309 0.0339 -180.0283 -179.9018 0.036 180.0312 -0.0057 -0.0279 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14799999999997 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.638622 0.000000 4.823103 2.357514 0.000000 3.847752 4.235429 2.449384 0.000000 1.697642 3.000069 3.710113 3.668860 0.000000 1.700227 4.812321 4.140713 2.445790 2.556172 0.000000 6.047771 1.414515 2.839536 5.147072 4.414400 6.112419 0.000000 2.445390 2.454988 2.450773 2.530187 1.320142 2.359939 3.787998 0.000000 3.902923 1.374390 1.350917 2.861356 2.528415 3.679095 2.464389 1.467507 0.000000 2.466834 3.793621 2.820481 1.399786 2.382477 1.328310 4.987536 1.513741 2.523208 0.000000 4.725377 3.630480 1.401572 1.326263 4.079900 3.589300 4.240858 2.770181 2.365553 2.323023 0.000000 4.429454 1.025829 3.298069 4.871937 2.731963 4.965223 2.054798 2.672583 2.106885 4.162863 4.469031 0.000000 5.779750 4.465717 2.109247 2.090830 5.185916 4.520169 4.812063 3.874525 3.325633 3.332405 1.106168 5.384047 0.000000 6.436553 2.016919 2.797198 5.150524 4.871937 6.345835 1.033407 4.116259 2.740348 5.163146 4.139970 2.748427 4.574613 0.000000 6.436266 2.017110 2.795838 5.149438 4.871781 6.345276 1.033321 4.115755 2.739696 5.162392 4.138587 2.748718 4.573110 1.642610 0.000000 1.8050970 0.7745889 0.5435924 -14.02282 -14.01886 -10.02688 -10.00499 -9.99115 -9.98908 -7.79597 -5.81929 -5.81237 -5.80682 -0.98554 -0.95672 -0.91200 -0.86736 -0.82547 -0.77437 -0.72928 -0.64514 -0.60996 -0.58688 -0.52482 -0.52159 -0.48708 -0.47974 -0.46631 -0.43997 -0.41612 -0.37915 -0.37689 -0.35185 -0.31652 -0.29309 -0.28180 -0.27316 -0.26292 -0.23840 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0.00308 -0.17709 0.12200 0.08801 0.21829 0.38555 0.05155 -0.41020 -0.08749 -0.32494 0.63338 0.01070 -0.27225 0.13524 -0.67132 0.20668 -0.63196 -0.22837 -0.01279 -0.04307 -0.35909 -0.20747 0.17431 -0.41288 -0.16115 0.50023 0.26178 -1.59157 -0.51909 -1.11851 -0.03441 -0.03276 0.60115 -0.15676 0.21661 0.19059 -0.10088 0.15212 0.04196 0.04590 0.00426 0.00090 0.00698 -0.02810 -0.01629 -0.00409 -0.02372 -0.04434 -0.06249 0.03059 0.06854 0.00497 0.00679 -0.00035 -0.00558 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74123 1.22706 0.98063 1.00481 1.15442 0.79741 1.79368 1.79200 1.80620 0.21082 0.21121 0.20896 0.65110 0.62810 0.80667 0.31218 0.27905 0.76668 1.15913 0.83120 0.82522 0.71390 0.89184 1.00390 1.19726 0.10448 0.17901 0.45195 1.15971 0.83040 0.88148 0.73319 1.12611 0.91431 0.89876 0.28531 -0.07215 0.32213 1.15974 0.83034 0.89012 0.72482 1.02213 1.03543 0.87511 -0.00169 0.14276 0.28283 1.15997 0.83001 0.89260 0.91835 0.89407 1.10473 0.86634 0.11918 0.28927 0.32973 1.16001 0.82997 0.90235 0.90780 1.07979 0.89743 0.87540 0.27518 0.10048 0.32791 1.15948 0.83091 0.85924 0.78379 0.84541 1.19100 0.98023 0.20015 0.44250 0.19671 1.17431 0.81396 0.76515 0.37464 0.91947 0.86582 0.82122 0.02148 0.09726 0.22335 1.17441 0.81407 0.78050 0.22885 0.88567 0.88255 0.78213 0.11548 -0.03308 0.17740 1.17438 0.81409 0.77919 0.27869 0.86413 0.89133 0.81386 0.06929 0.08967 0.20052 1.17451 0.81425 0.78587 0.47868 0.86151 0.94232 0.73902 0.19779 0.14743 0.20255 0.48266 0.15511 0.50855 0.24373 0.49639 0.19626 0.49641 0.19621 -2.5583 1.9805 -0.0872 3.2365 -71.9994 -73.5338 -68.3859 9.1762 -0.8741 0.1644 -0.6931 -2.2274 2.9205 9.1762 -0.8741 0.1644 -56.5321 -51.4782 1.4475 -16.2290 -9.9334 0.0447 -17.3393 -15.3459 0.8626 -0.1187 -1660.7459 -783.8235 -86.0132 66.6681 31.7407 -22.7835 34.2044 39.9906 41.8415 -454.9053 -268.9575 -152.6705 14.1851 11.4155 -22.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14799999999997 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.661394 0.000000 4.888963 2.366382 0.000000 3.896459 4.240462 2.469628 0.000000 1.801278 2.920262 3.701714 3.699845 0.000000 1.780233 4.830205 4.164347 2.425131 2.667081 0.000000 6.077386 1.419410 2.851153 5.166622 4.338664 6.137007 0.000000 2.514314 2.443861 2.436634 2.503762 1.351878 2.387626 3.779803 0.000000 3.958144 1.370600 1.353389 2.869864 2.500826 3.707988 2.462136 1.459621 0.000000 2.538447 3.752408 2.798273 1.386981 2.417203 1.369750 4.954861 1.470018 2.492734 0.000000 4.778581 3.617446 1.389738 1.347115 4.078429 3.589296 4.239916 2.729818 2.348004 2.297642 0.000000 4.377965 1.022558 3.284232 4.825595 2.576991 4.924824 2.090024 2.615786 2.073117 4.068035 4.420216 0.000000 5.813662 4.461094 2.097535 2.078917 5.172683 4.489272 4.827872 3.823499 3.307467 3.289384 1.094320 5.347028 0.000000 6.479491 2.021607 2.854694 5.214958 4.806395 6.393272 1.030181 4.122593 2.761621 5.161443 4.190847 2.759671 4.651210 0.000000 6.477043 2.021275 2.844754 5.205490 4.805537 6.387292 1.030146 4.118680 2.756417 5.154677 4.180242 2.761984 4.639264 1.691762 0.000000 1.7716287 0.7697854 0.5382687 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2875 LenP2D= 10261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -880.396323252913 -879.934309097521 0.462014155392 -880.360880199809 -0.426571102288 -880.556136686805 -0.195256486996 -880.560325784806 -0.004189098001 -880.616503944767 -0.056178159961 -880.620330907052 -0.003826962285 -880.621053280380 -0.000722373328 -880.621144352636 -0.000091072257 -880.621151389503 -0.000007036867 -880.621152798048 -0.000001408545 -880.621129051393 0.000023746655 -880.621129149719 -0.000000098325 -880.621129019257 0.000000130461 -880.621129184064 -0.000000164806 -880.621129205712 -0.000000021649 -880.621129206235 -0.000000000523 -880.621129206293 -0.000000000058 -880.621129206304 -0.000000000012 -880.621129206312 -0.000000000007 -880.621129206 20 8.778353787271e+02 -3.396870069514e+03 9.754422877095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00651875e+00 7.79174152e-01 -3.43127715e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 7 6 6 6 6 1 1 1 1 0.040677229 0.026864730 -0.004750037 0.002336609 0.006546477 -0.000866877 0.000539956 -0.002706670 0.000244476 0.024406451 0.000758611 -0.001244606 -0.034382593 0.031731671 -0.001697251 0.027318699 -0.029520026 0.001794457 -0.008106841 -0.010674058 0.001589107 -0.003949376 -0.039568154 0.004355424 0.003258477 0.006592177 -0.000832994 -0.048467152 -0.004170773 0.002737591 -0.015515140 0.006401306 0.000099651 0.004925987 -0.005323500 0.000335575 0.004443342 0.006579031 -0.000916800 0.001439865 0.003748189 0.004055249 0.001074489 0.002740990 -0.004902963 0.048467152 0.016014604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.631869091887 -880.631910716678 -0.000041624791 -880.631903829823 0.000006886854 -880.631954642769 -0.000050812946 -880.631967212785 -0.000012570016 -880.631972951951 -0.000005739166 -880.631972655885 0.000000296066 -880.631973077535 -0.000000421650 -880.631973071338 0.000000006197 -880.631973182702 -0.000000111364 -880.631973190883 -0.000000008181 -880.631973191055 -0.000000000172 -880.631973191103 -0.000000000048 -880.631973191114 -0.000000000011 -880.631973191 14 8.775230182712e+02 -3.385595515642e+03 9.700779267793e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 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 -88.188383 -14.088004 -14.074832 -14.063177 -14.044747 -14.026165 -14.021648 -10.027655 -10.004710 -9.992601 -9.988711 -7.786842 -5.810170 -5.804121 -5.798136 -0.967454 -0.945195 -0.909214 -0.858093 -0.817479 -0.775250 -0.721533 -0.643883 -0.605901 -0.589906 -0.529659 -0.516615 -0.488651 -0.476027 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57.387374 80.091298 80.061830 80.059450 80.066183 80.070188 80.068276 495.084762 8.775230182712D+02 PT291.200S 2018-02-15T06:47:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N N C C C C H H H H 0.627791 -0.357906 -0.079259 0.038422 -0.404260 -0.356314 -0.489435 -0.076645 0.192005 0.024853 -0.343944 0.362232 0.247717 0.307353 0.307388 0.00000 -14.02617 -14.02165 -10.02766 -10.00471 -9.99260 -9.98871 -7.78684 -5.81017 -5.80412 -5.79814 -0.96745 -0.94519 -0.90921 -0.85809 -0.81748 -0.77525 -0.72153 -0.64388 -0.60590 -0.58991 -0.52966 -0.51661 -0.48865 -0.47603 -0.46274 -0.43398 -0.41529 -0.37280 -0.37198 -0.34833 -0.32180 -0.28741 -0.28173 -0.27427 -0.26666 -0.23781 -0.23089 -0.22406 -0.14796 -0.07546 -0.06575 -0.05517 -0.03467 0.03183 0.05937 0.06470 0.09793 0.12524 0.13119 0.15046 0.16110 0.18924 0.20380 0.22813 0.23007 0.25117 0.25582 0.27118 0.28477 0.30417 0.32441 0.32448 0.34094 0.35650 0.38931 0.39517 0.39555 0.40625 0.41837 0.42877 0.45455 0.46520 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74126 1.22702 0.98132 1.00471 1.15406 0.82192 1.79221 1.79131 1.80596 0.21143 0.21154 0.20953 0.62491 0.61383 0.79542 0.36406 0.32614 0.79907 1.15913 0.83121 0.82475 0.71409 0.89243 1.00581 1.19526 0.10516 0.17672 0.44892 1.15972 0.83038 0.88355 0.72986 1.12367 0.91729 0.89883 0.27411 -0.07474 0.31806 1.15981 0.83025 0.89563 0.74222 1.01213 1.02683 0.87534 0.01714 0.13025 0.28402 1.16023 0.82980 0.90789 0.95547 0.84836 1.06569 0.85380 0.16439 0.27417 0.32884 1.16028 0.82973 0.91981 0.94184 1.04644 0.84612 0.86324 0.26988 0.13129 0.32894 1.15942 0.83102 0.85263 0.77326 0.83804 1.21049 0.98144 0.19326 0.46181 0.19341 1.17432 0.81393 0.76814 0.35721 0.91979 0.86741 0.82020 0.03548 0.06259 0.23026 1.17441 0.81406 0.78163 0.22662 0.89007 0.88383 0.78064 0.11437 -0.03212 0.17847 1.17439 0.81404 0.78225 0.26113 0.85987 0.89730 0.81163 0.05318 0.08287 0.20733 1.17451 0.81424 0.78707 0.47446 0.85773 0.95027 0.73620 0.19772 0.15220 0.20574 0.48391 0.15260 0.51371 0.23389 0.49532 0.19272 0.49528 0.19259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N N C C C C H H H H 0.524302 -0.353488 -0.060736 0.026391 -0.388646 -0.337593 -0.494788 -0.049322 0.188033 0.056001 -0.350131 0.363485 0.252407 0.311964 0.312121 0.00000 -1.15010107e+00 7.58559941e-01 -2.13872580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9233 1.9281 -0.0544 3.5023 -71.4580 -73.8068 -68.5618 8.5529 -0.8800 0.2194 -0.1824 -2.5313 2.7137 8.5529 -0.8800 0.2194 -62.1522 -52.7095 1.8024 -15.2456 -8.4100 0.1991 -19.1330 -15.6792 0.8768 -0.6373 -1643.6263 -799.8680 -86.9147 52.5978 31.5876 -24.0789 34.7798 40.6011 43.0474 -460.3033 -268.5603 -155.8322 15.5884 10.9597 -25.6356 0 -880.6319732 7.4E-9 9.39E-4 -0.1356403,-1.8819565,2.0175967,6.3588697,-0.6542306,0.1630871 C01 [X(C4H4N6S1)] -1.1501011 0.7585599 -0.0213873 @ -0.001361320 -0.002790079 0.000261493 -0.000545487 -0.000441004 0.000097032 0.000082170 0.001167798 -0.000115220 -0.000766267 -0.000737020 0.000143264 -0.002033985 -0.000318910 0.000221056 -0.000035361 -0.000104308 0.000099007 0.001561950 0.000619511 -0.000176970 0.001530089 0.002989291 -0.000443589 -0.001186675 -0.000697356 0.000122285 0.001995638 0.000327708 -0.000167738 0.001351198 0.000351976 -0.000151119 -0.000151821 0.000065402 0.000004168 0.000123138 -0.000000525 0.000009029 -0.000288303 -0.000198863 0.000065128 -0.000274965 -0.000233622 0.000032176 164.14799999999997 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253259 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H4N6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.14799999999997 0 1 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24202.inp" -scrdir="/scratch/" chk=000253259-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 000253259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 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 (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| 0.002970 0.000926 0.011981 0.003370 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.232203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.3626208529 126 292 126 43 43 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14799999999997 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.661394 0.000000 4.888962 2.366382 0.000000 3.896459 4.240463 2.469629 0.000000 1.801278 2.920262 3.701714 3.699844 0.000000 1.780234 4.830206 4.164347 2.425131 2.667080 0.000000 6.077385 1.419410 2.851152 5.166622 4.338664 6.137007 0.000000 2.514313 2.443861 2.436635 2.503763 1.351877 2.387626 3.779803 0.000000 3.958143 1.370601 1.353389 2.869864 2.500825 3.707988 2.462136 1.459621 0.000000 2.538446 3.752408 2.798274 1.386982 2.417202 1.369749 4.954861 1.470018 2.492734 0.000000 4.778580 3.617446 1.389738 1.347115 4.078428 3.589296 4.239915 2.729818 2.348003 2.297643 0.000000 4.377965 1.022557 3.284232 4.825595 2.576992 4.924824 2.090024 2.615786 2.073117 4.068035 4.420216 0.000000 5.813662 4.461094 2.097535 2.078917 5.172683 4.489272 4.827872 3.823499 3.307467 3.289385 1.094320 5.347028 0.000000 6.479491 2.021607 2.854693 5.214958 4.806395 6.393273 1.030180 4.122593 2.761621 5.161443 4.190846 2.759670 4.651210 0.000000 6.477043 2.021275 2.844754 5.205490 4.805537 6.387291 1.030146 4.118680 2.756417 5.154677 4.180242 2.761984 4.639263 1.691761 0.000000 C4H4N6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14799999999997 AuxInfo=1/0/N:11,8,9,10,7,3,4,2,5,6,1/CRV:1.3,2.3,3.3,4.3,6.2,7.2,9.2,10.2/rA:15SNN2N2N2N2NC3C3C3C3HHHH/rB:;;;s1;s1;s2;s5;s2s3s8;s4s6s8;s3s4;s2;s11;s7;s7;/rC:;;;;;;;;;;;;;;; 1.7716288 0.7697855 0.5382688 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= 3081 NPrTT= 15818 LenC2= 2875 LenP2D= 10261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -880.407073192415 -880.388616908209 0.018456284206 -880.164235288111 0.224381620098 -880.274304119580 -0.110068831469 -880.512324442088 -0.238020322508 -880.513294060897 -0.000969618810 -880.520898572302 -0.007604511405 -880.630161868019 -0.109263295717 -880.631071342580 -0.000909474562 -880.631863786490 -0.000792443910 -880.631900929793 -0.000037143303 -880.631924093492 -0.000023163699 -880.631926958605 -0.000002865113 -880.631959113555 -0.000032154950 -880.631959040449 0.000000073106 -880.631959011914 0.000000028535 -880.631959172259 -0.000000160345 -880.631959268151 -0.000000095892 -880.631959270763 -0.000000002612 -880.631959270792 -0.000000000029 -880.631959270823 -0.000000000031 -880.631959270829 -0.000000000006 -880.631959271 22 8.775230272109e+02 -3.385595452804e+03 9.700778454696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.44D-15 2.08D-09 XBig12= 7.16D+02 2.00D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.44D-15 2.08D-09 XBig12= 3.59D+02 4.80D+00. 45 vectors produced by pass 2 Test12= 7.44D-15 2.08D-09 XBig12= 2.00D+00 2.69D-01. 45 vectors produced by pass 3 Test12= 7.44D-15 2.08D-09 XBig12= 3.88D-03 1.27D-02. 43 vectors produced by pass 4 Test12= 7.44D-15 2.08D-09 XBig12= 3.78D-06 2.73D-04. 13 vectors produced by pass 5 Test12= 7.44D-15 2.08D-09 XBig12= 1.07D-09 3.84D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 2.08D-09 XBig12= 1.50D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 7.44D-15 2.08D-09 XBig12= 1.46D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.959 4.580 113.785 0.039 -0.026 44.085 409.986 -15.326 313.013 0.153 -0.095 67.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.800S 2018-02-15T06:49:34.000+01:00 -88.18839 -14.08800 -14.07484 -14.06317 -14.04474 -14.02617 -14.02165 -10.02765 -10.00471 -9.99260 -9.98871 -7.78685 -5.81018 -5.80413 -5.79815 -0.96745 -0.94519 -0.90922 -0.85809 -0.81748 -0.77525 -0.72153 -0.64388 -0.60590 -0.58990 -0.52966 -0.51661 -0.48865 -0.47603 -0.46274 -0.43398 -0.41530 -0.37280 -0.37198 -0.34833 -0.32180 -0.28741 -0.28173 -0.27427 -0.26666 -0.23781 -0.23089 -0.22407 -0.14796 -0.07546 -0.06575 -0.05517 -0.03467 0.03184 0.05937 0.06470 0.09793 0.12525 0.13120 0.15045 0.16110 0.18924 0.20384 0.22816 0.23007 0.25117 0.25582 0.27119 0.28477 0.30419 0.32446 0.32448 0.34095 0.35652 0.38931 0.39517 0.39554 0.40625 0.41836 0.42877 0.45456 0.46520 0.46579 0.47881 0.49765 0.51564 0.52211 0.54061 0.54337 0.55670 0.56526 0.60200 0.61224 0.62998 0.65560 0.67190 0.67898 0.69379 0.69786 0.75482 0.79517 0.81797 0.85733 0.91465 0.91937 0.93055 0.98832 1.04649 1.05884 1.15436 1.25386 1.28631 1.33413 1.36488 1.42526 1.49357 5.00702 5.05917 5.09068 7.23061 22.29386 22.44385 22.53432 22.62838 31.37844 31.43171 31.43998 31.45759 31.50971 31.52572 191.45181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N N C C C C H H H H 0.524269 -0.353525 -0.060845 0.026397 -0.388607 -0.337598 -0.494794 -0.049347 0.188200 0.056056 -0.350177 0.363484 0.252413 0.311955 0.312118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N N N N N C C C C 0.524269 0.009959 -0.060845 0.026397 -0.388607 -0.337598 0.129279 -0.049347 0.188200 0.056056 -0.097765 0.00000 1.03457741e+00 -9.10045976e-01 3.73540402e-03 1.54959242e+02 4.58024908e+00 1.13785007e+02 3.85098156e-02 -2.58277047e-02 4.40845166e+01 -61.5816 -12.3558 -0.0021 -0.0005 0.0008 10.3564 15.5920 102.9895 154.1286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.3071 102.9260 154.1261 161.9471 219.2650 285.5986 317.4754 432.6157 452.8265 456.6820 555.5622 566.5479 593.0344 612.8338 660.6777 691.0813 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