Gaussian 09 GINC-KIMIK2028 CBGUSER 000258715 EM64L-G09RevD.01 21-Feb-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 166.14069999999992 0 1 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15459.inp" -scrdir="/scratch/" chk=000258715.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 000258715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 6 6 6 7 7 8 9 11 11 11 4 5 10 8 11 12 9 8 7 10 16 17 18 9 10 13 14 15 1.7061 1.7124 1.2179 1.3661 1.4739 1.0283 1.3136 1.3442 1.4174 1.3957 1.0265 1.0255 1.0254 1.5102 1.5027 1.1068 1.1068 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 11 1 1 7 7 10 6 6 17 3 3 5 4 4 8 2 2 6 3 3 3 13 13 14 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 11 12 12 9 8 10 16 16 17 18 18 5 9 9 8 10 10 6 9 9 13 14 15 14 15 15 96.5659 120.9095 119.6492 119.4411 109.0745 108.2165 118.0214 120.3653 121.6118 109.7433 109.7833 108.2267 125.2329 122.1963 112.5708 113.5723 125.2812 121.1465 125.1173 121.1766 113.706 111.0762 111.0947 109.8541 107.0088 108.8613 108.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 11 11 12 12 8 8 8 12 12 12 1 1 1 1 10 10 16 16 7 7 16 16 3 3 5 5 4 4 8 8 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 4 5 8 8 8 8 11 11 11 11 11 11 9 9 8 8 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 9 8 5 9 5 9 13 14 15 13 14 15 8 10 3 9 17 18 17 18 2 9 2 9 4 10 4 10 2 6 2 6 0.0087 -0.004 -0.0518 179.9716 -179.8733 0.1502 59.5618 -59.4294 -179.9401 -120.6163 120.3925 -0.1183 -0.0106 -179.9889 -179.9798 -0.0013 120.4741 -120.6933 -59.9601 58.8725 -0.2602 179.8373 -179.8203 0.2772 179.9874 -0.0333 0.0082 179.9875 179.7583 -0.3349 -0.2184 179.6883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00715 0.00816 0.01065 0.01097 0.01241 0.01411 0.01588 0.01740 0.01856 0.02023 0.02217 0.03692 0.04269 0.07242 0.07410 0.13500 0.15493 0.15712 0.16005 0.16011 0.16026 0.16106 0.20823 0.21762 0.22794 0.24989 0.25023 0.25092 0.26431 0.30515 0.31593 0.32931 0.32943 0.33573 0.34090 0.35229 0.35319 0.39046 0.43338 0.43485 0.43990 0.45220 0.46999 0.49441 0.52642 0.55975 0.62193 0.84891 RFO step: Lambda=-7.08023985D-07. 1 2 3 0.00096478 0.00000130 0.00000000 0.00000131 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.37892 3.39921 2.41940 2.58004 2.76605 1.94557 2.53994 2.58017 2.67725 2.60387 1.93526 1.94545 1.94545 2.79480 2.82312 2.09059 2.09057 2.08169 1.66345 2.12853 2.01113 2.14353 1.86613 1.85880 2.15054 2.05010 2.08255 1.93618 1.93629 1.93569 2.13939 2.13690 2.00690 2.02950 2.10460 2.14909 2.14913 2.12492 2.00914 1.93924 1.93922 1.90252 1.87394 1.90416 1.90414 -0.00092 0.00078 0.00023 -3.14123 -3.14153 0.00019 1.04280 -1.04245 -3.14140 -2.09861 2.09932 0.00038 0.00082 -3.14144 3.14126 -0.00046 1.08045 -1.07931 -2.06176 2.06166 0.00048 3.14105 -3.14048 0.00009 3.14122 0.00031 -0.00025 -3.14116 3.14128 0.00070 -0.00103 3.14157 -0.00005 0.00010 -0.00004 0.00001 -0.00001 0.00003 -0.00011 0.00001 -0.00031 -0.00006 -0.00002 -0.00009 -0.00008 -0.00005 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00007 -0.00008 -0.00003 0.00011 -0.00019 -0.00022 0.00017 0.00002 -0.00004 0.00002 0.00005 -0.00006 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00020 -0.00035 -0.00015 -0.00006 0.00002 -0.00012 0.00000 -0.00010 0.00032 0.00018 -0.00001 0.00021 0.00021 0.00011 -0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00004 -0.00007 0.00013 0.00019 0.00009 0.00002 -0.00011 -0.00046 -0.00047 -0.00039 0.00010 0.00002 -0.00012 -0.00015 0.00032 -0.00017 0.00013 0.00020 -0.00034 -0.00002 -0.00003 -0.00008 0.00005 0.00005 0.00004 0.00036 -0.00024 0.00021 0.00010 0.00024 0.00012 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00040 -0.00020 -0.00005 0.00006 -0.00056 0.00059 -0.00069 0.00046 -0.00041 0.00029 -0.00028 0.00042 0.00034 0.00015 0.00024 0.00004 0.00047 -0.00022 0.00067 -0.00002 -0.00007 0.00052 0.00012 0.00006 -0.00002 0.00017 -0.00019 0.00007 -0.00065 -0.00030 -0.00007 -0.00029 -0.00028 -0.00001 -0.00018 0.00004 0.00005 -0.00001 0.00029 -0.00013 0.00000 0.00014 -0.00027 -0.00047 -0.00041 -0.00028 0.00069 -0.00120 -0.00134 0.00057 -0.00015 -0.00003 0.00018 0.00027 -0.00064 0.00036 -0.00032 -0.00019 0.00051 0.00008 0.00008 0.00017 -0.00014 -0.00011 -0.00009 0.00165 -0.00130 -0.00026 -0.00051 -0.00013 -0.00038 0.00000 0.00007 0.00003 -0.00014 -0.00007 -0.00012 -0.00158 -0.00025 0.00040 0.00063 -0.00053 0.00056 -0.00013 0.00096 -0.00107 0.00080 -0.00147 0.00040 0.00090 -0.00048 0.00066 -0.00071 0.00030 -0.00154 0.00173 -0.00011 -0.00027 0.00017 -0.00002 -0.00001 0.00000 0.00005 -0.00018 -0.00004 -0.00033 -0.00013 -0.00008 -0.00008 -0.00007 0.00010 -0.00020 0.00003 0.00003 0.00000 0.00023 -0.00009 0.00003 0.00006 -0.00015 -0.00028 -0.00033 -0.00026 0.00058 -0.00166 -0.00181 0.00018 -0.00005 -0.00001 0.00006 0.00013 -0.00032 0.00019 -0.00019 0.00001 0.00018 0.00006 0.00005 0.00009 -0.00009 -0.00007 -0.00005 0.00202 -0.00154 -0.00005 -0.00041 0.00011 -0.00025 0.00005 0.00009 0.00007 -0.00012 -0.00008 -0.00011 -0.00198 -0.00045 0.00035 0.00069 -0.00109 0.00115 -0.00082 0.00142 -0.00147 0.00110 -0.00175 0.00082 0.00124 -0.00033 0.00090 -0.00067 0.00077 -0.00176 0.00240 -0.00013 3.37865 3.39938 2.41938 2.58003 2.76605 1.94562 2.53975 2.58013 2.67692 2.60374 1.93518 1.94537 1.94538 2.79490 2.82292 2.09062 2.09060 2.08168 1.66368 2.12843 2.01116 2.14359 1.86598 1.85852 2.15021 2.04984 2.08313 1.93453 1.93448 1.93587 2.13933 2.13689 2.00697 2.02962 2.10428 2.14928 2.14894 2.12493 2.00931 1.93930 1.93927 1.90261 1.87386 1.90409 1.90409 0.00110 -0.00075 0.00018 3.14154 -3.14142 -0.00006 1.04285 -1.04236 -3.14133 -2.09873 2.09924 0.00027 -0.00116 3.14129 -3.14157 0.00024 1.07936 -1.07816 -2.06258 2.06308 -0.00099 -3.14104 3.14095 0.00091 -3.14073 -0.00001 0.00065 3.14136 -3.14113 -0.00107 0.00137 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000065 0.004646 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078046e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 5 6 6 6 7 7 8 9 11 11 11 4 5 10 8 11 12 9 8 7 10 16 17 18 9 10 13 14 15 1.788 1.7988 1.2803 1.3653 1.4637 1.0296 1.3441 1.3654 1.4167 1.3779 1.0241 1.0295 1.0295 1.4789 1.4939 1.1063 1.1063 1.1016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 11 1 1 7 7 10 6 6 17 3 3 5 4 4 8 2 2 6 3 3 3 13 13 14 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 11 12 12 9 8 10 16 16 17 18 18 5 9 9 8 10 10 6 9 9 13 14 15 14 15 15 95.3089 121.9557 115.2291 122.8152 106.9214 106.5013 123.217 117.4619 119.3211 110.9351 110.9412 110.9071 122.5778 122.4353 114.9869 116.2815 120.5848 123.1337 123.1361 121.7487 115.1151 111.1104 111.109 109.0062 107.369 109.1002 109.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 11 11 12 12 8 8 8 12 12 12 1 1 1 1 10 10 16 16 7 7 16 16 3 3 5 5 4 4 8 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 4 5 8 8 8 8 11 11 11 11 11 11 9 9 8 8 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 9 8 5 9 5 9 13 14 15 13 14 15 8 10 3 9 17 18 17 18 2 9 2 9 4 10 4 10 2 6 2 -0.0528 0.045 0.0132 180.0207 -179.9965 0.011 59.748 -59.7282 -179.989 -120.2415 120.2823 0.0215 0.0471 180.0085 -180.0191 -0.0261 61.9053 -61.84 -118.1302 118.1246 0.0276 -180.031 180.0637 0.0051 -180.0216 0.018 -0.0146 180.025 -180.0178 0.0399 -0.059 -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 0 166.14069999999992 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.817352 0.000000 3.825803 2.731559 0.000000 1.706116 3.582444 3.634004 0.000000 1.712409 4.243769 2.406576 2.551727 0.000000 4.512671 2.320998 4.399518 2.830039 4.799981 0.000000 5.926894 2.773940 5.336932 4.247397 6.111729 1.417371 0.000000 2.485616 2.925065 1.366063 2.364952 1.344181 3.834148 5.029886 0.000000 2.470072 2.374112 2.518987 1.313619 2.376099 2.427433 3.742694 1.510202 0.000000 3.945051 1.217949 3.018112 2.502794 3.774405 1.395682 2.411554 2.624190 1.502696 0.000000 4.584951 4.114932 1.473871 4.833814 2.903410 5.872751 6.790882 2.471219 3.877712 4.491771 0.000000 4.539307 1.987497 1.028272 3.982584 3.315111 4.029399 4.740458 2.076833 2.706832 2.646601 2.172441 0.000000 4.565323 4.745637 2.137921 5.038630 2.905050 6.342204 7.329502 2.799544 4.234941 5.004536 1.106848 2.909003 0.000000 4.564420 4.743888 2.138150 5.037854 2.904199 6.343722 7.330121 2.798970 4.234398 5.004133 1.106848 2.908139 1.779595 0.000000 5.635144 4.325519 2.118177 5.720281 3.979422 6.356203 7.092976 3.372461 4.637087 4.961642 1.100979 2.357382 1.795876 1.795882 0.000000 4.166255 3.230861 4.919615 2.472361 4.818555 1.026511 2.129238 4.095174 2.587009 2.122161 6.364965 4.730024 6.750817 6.752242 6.977253 0.000000 6.374969 3.473279 5.980910 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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 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74120 1.22711 0.98005 1.00561 1.14396 0.79654 1.78703 1.79671 1.80869 0.21272 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2.6072 -56.7600 -72.4088 -70.4936 13.7463 -0.0595 0.0472 9.7942 -5.8547 -3.9395 13.7463 -0.0595 0.0472 129.8608 -47.1228 -0.0547 -14.6069 -2.2410 -0.1602 18.9981 -14.8609 -0.1003 0.1616 -1427.6622 -976.1115 -81.1146 171.5900 -1.1988 82.4386 0.3128 -0.6512 0.3393 -472.8189 -288.3445 -189.3512 0.7121 -0.4051 12.8851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.14069999999992 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.937947 0.000000 3.884096 2.784658 0.000000 1.788048 3.629692 3.665126 0.000000 1.798784 4.327807 2.394937 2.651022 0.000000 4.529235 2.338039 4.393222 2.764136 4.819024 0.000000 5.945556 2.856104 5.414029 4.175351 6.167347 1.416741 0.000000 2.548537 2.979763 1.365297 2.398781 1.365367 3.810030 5.061156 0.000000 2.530345 2.425667 2.493450 1.344076 2.399470 2.424432 3.770227 1.478944 0.000000 3.983601 1.280293 3.029399 2.466115 3.800392 1.377908 2.458575 2.614276 1.493931 0.000000 4.641197 4.147310 1.463729 4.871659 2.876621 5.856468 6.860711 2.474253 3.847672 4.492839 0.000000 4.552137 1.972201 1.029552 3.937483 3.283644 3.960503 4.776485 2.030343 2.616617 2.594377 2.199056 0.000000 4.622634 4.781620 2.129043 5.085920 2.878756 6.328465 7.394002 2.807752 4.210815 5.006319 1.106291 2.927506 0.000000 4.622093 4.781914 2.129019 5.086049 2.878315 6.328906 7.394467 2.807599 4.210894 5.006773 1.106282 2.927671 1.782822 0.000000 5.687504 4.321687 2.099099 5.740694 3.951795 6.323294 7.157422 3.364091 4.592021 4.946663 1.101581 2.386946 1.798586 1.798566 0.000000 4.129965 3.242488 4.878096 2.355651 4.800229 1.024096 2.096210 4.033359 2.555202 2.080734 6.313428 4.629388 6.701202 6.701458 6.913778 0.000000 6.395325 2.886484 5.517787 4.672212 6.476916 2.027138 1.029488 5.312149 4.136196 2.767324 6.923155 4.801710 7.385399 7.587863 7.129025 2.769038 0.000000 6.394955 2.885476 5.517109 4.672174 6.476509 2.027210 1.029489 5.311613 4.135772 2.767010 6.922568 4.800896 7.586851 7.385448 7.128304 2.769075 1.695911 0.000000 1.3255727 0.7116149 0.4656423 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3300 LenP2D= 11357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -902.618838039153 -901.873369529356 0.745468509797 -902.529311775804 -0.655942246448 -902.818872412267 -0.289560636464 -902.876091058650 -0.057218646382 -902.889066389471 -0.012975330821 -902.897093003969 -0.008026614498 -902.900030168489 -0.002937164520 -902.900433144200 -0.000402975711 -902.900453753669 -0.000020609469 -902.900459524977 -0.000005771308 -902.900517367275 -0.000057842299 -902.900517346503 0.000000020773 -902.900517331261 0.000000015242 -902.900517478717 -0.000000147456 -902.900517516245 -0.000000037528 -902.900517518235 -0.000000001990 -902.900517518292 -0.000000000057 -902.900517518305 -0.000000000013 -902.900517518308 -0.000000000003 -902.900517518 20 9.000902449131e+02 -3.521635898653e+03 1.020946438117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.70721211e-01 3.31374071e-01 -6.18379415e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 -0.017891247 0.043319629 -0.000029463 -0.004646259 -0.069829408 0.000255867 -0.015786669 -0.006365629 0.000026698 0.037598240 0.016871211 0.000017572 -0.026279076 -0.023770937 -0.000032561 -0.001660132 -0.006818007 0.000276738 0.007903458 0.011648207 -0.000244979 0.028136891 -0.009918438 0.000040993 -0.013590789 -0.033917067 0.000012633 0.007297996 0.075509900 -0.000375485 -0.000047564 0.004158250 -0.000044874 0.003181210 0.009185909 0.000007836 0.000447349 -0.000069705 0.000015340 0.000462385 -0.000058492 0.000000259 0.001727058 -0.000299055 -0.000000754 -0.008442602 0.000043735 -0.000064727 0.000798544 -0.004918997 -0.007649501 0.000791207 -0.004771105 0.007788406 0.075509900 0.018718145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.922455254274 -902.922558442580 -0.000103188306 -902.922548028834 0.000010413747 -902.922560370243 -0.000012341409 -902.922648135425 -0.000087765182 -902.922643521930 0.000004613496 -902.922648343767 -0.000004821837 -902.922648414408 -0.000000070641 -902.922648501630 -0.000000087223 -902.922648502962 -0.000000001332 -902.922648503051 -0.000000000089 -902.922648503093 -0.000000000042 -902.922648503086 0.000000000007 -902.922648503 13 8.996297112781e+02 -3.507930530747e+03 1.014206671310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -88.160757 -18.765522 -14.068010 -14.057503 -14.034019 -14.028330 -14.028249 -10.031279 -9.996845 -9.977861 -9.931445 -7.759405 -5.783365 -5.777251 -5.769419 -0.980809 -0.929120 -0.911763 -0.869533 -0.808064 -0.756777 -0.703712 -0.642236 -0.602810 -0.562057 -0.537294 -0.511140 -0.478561 -0.471098 -0.444651 -0.428041 -0.417643 -0.388421 -0.385738 -0.364064 -0.356915 -0.345435 -0.298295 -0.294628 -0.264895 -0.252613 -0.246633 -0.240799 -0.225513 -0.195227 -0.115513 -0.058262 -0.040151 -0.015515 0.040714 0.046572 0.079229 0.089357 0.097458 0.110771 0.134162 0.137780 0.169426 0.179825 0.185725 0.199724 0.230546 0.230610 0.245263 0.252636 0.266889 0.276016 0.311969 0.319454 0.338044 0.342285 0.358197 0.387379 0.391658 0.399028 0.408977 0.446155 0.457042 0.465319 0.466484 0.478695 0.485713 0.499052 0.514773 0.516914 0.537376 0.547319 0.550009 0.584565 0.607643 0.611646 0.620713 0.675870 0.692919 0.707354 0.756745 0.765199 0.802225 0.843432 0.863567 0.880302 0.919666 0.936997 0.953766 1.019227 1.025214 1.048462 1.060517 1.110565 1.130339 1.209064 1.276127 1.320411 1.369072 1.388635 1.471935 1.655740 5.035303 5.087723 5.118330 7.250494 22.282211 22.538153 22.547652 22.634427 31.382467 31.441475 31.464807 31.480626 31.533203 41.523978 191.470672 121.096295 29.118019 22.046636 22.046720 22.050493 22.045996 22.047369 15.956833 15.955680 15.952586 15.958355 18.395670 17.456799 17.462726 17.475503 2.323493 1.883903 2.257243 1.980081 2.102227 2.049054 2.062875 1.768209 2.056244 1.676310 1.730460 1.479632 1.310574 1.741924 1.910426 1.585708 1.144853 1.183301 2.344051 1.411453 1.512353 1.969497 1.508054 1.913865 1.793982 1.978736 2.007348 2.398069 1.822765 1.842486 2.089893 2.466731 2.109045 2.694603 1.645766 2.131240 1.864139 1.611402 1.241776 1.856511 1.405943 1.379221 1.516043 1.044710 1.716518 2.501290 1.242163 2.322205 1.440993 1.591300 1.296965 1.505973 2.105077 2.178312 2.041282 1.447510 2.065780 2.847158 1.582383 2.422259 2.313154 2.523451 2.373155 2.513948 1.957975 2.418909 2.994217 2.439784 2.584437 2.267337 2.064046 2.019166 2.078748 2.354986 2.077343 2.075485 2.025877 2.239287 2.715714 2.462508 2.300299 2.618562 2.581898 2.809265 2.991425 2.886143 2.723921 3.253991 2.758261 3.002918 2.894818 2.492608 2.799961 2.775333 2.855759 2.906839 3.518101 3.937699 4.021706 3.656974 4.102853 5.134975 13.827694 13.876074 13.848508 29.656543 57.422945 57.396468 57.395938 57.386993 80.092671 80.056790 80.067884 80.065159 80.068656 105.845146 495.075201 8.996297112781D+02 PT1269.800S 2018-02-21T21:35:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N N N C C C C H H H H H H H 0.584211 -0.227857 -0.371370 -0.430347 -0.460707 -0.419417 -0.478254 0.195885 -0.083027 0.304380 -0.606646 0.371591 0.243344 0.243351 0.216434 0.337329 0.290670 0.290429 0.00000 -14.02833 -14.02825 -10.03128 -9.99685 -9.97786 -9.93145 -7.75940 -5.78336 -5.77725 -5.76942 -0.98081 -0.92912 -0.91176 -0.86953 -0.80806 -0.75678 -0.70371 -0.64224 -0.60281 -0.56206 -0.53729 -0.51114 -0.47856 -0.47110 -0.44465 -0.42804 -0.41764 -0.38842 -0.38574 -0.36406 -0.35691 -0.34544 -0.29829 -0.29463 -0.26490 -0.25261 -0.24663 -0.24080 -0.22551 -0.19523 -0.11551 -0.05826 -0.04015 -0.01552 0.04071 0.04657 0.07923 0.08936 0.09746 0.11077 0.13416 0.13778 0.16943 0.17982 0.18572 0.19972 0.23055 0.23061 0.24526 0.25264 0.26689 0.27602 0.31197 0.31945 0.33804 0.34229 0.35820 0.38738 0.39166 0.39903 0.40898 0.44615 0.45704 0.46532 0.46648 0.47869 0.48571 0.49905 0.51477 0.51691 0.53738 0.54732 0.55001 0.58457 0.60764 0.61165 0.62071 0.67587 0.69292 0.70735 0.75675 0.76520 0.80222 0.84343 0.86357 0.88030 0.91967 0.93700 0.95377 1.01923 1.02521 1.04846 1.06052 1.11057 1.13034 1.20906 1.27613 1.32041 1.36907 1.38864 1.47194 1.65574 5.03530 5.08772 5.11833 7.25049 22.28221 22.53815 22.54765 22.63443 31.38247 31.44147 31.46481 31.48063 31.53320 41.52398 191.47067 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 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 -88.16076 -18.76552 -14.06801 -14.05750 -14.03402 -14.02833 -14.02825 -10.03128 -9.99685 -9.97786 -9.93145 -7.75940 -5.78336 -5.77725 -5.76942 -0.98081 -0.92912 -0.91176 -0.86953 -0.80806 -0.75678 -0.70371 -0.64224 -0.60281 -0.56206 -0.53729 -0.51114 -0.47856 -0.47110 -0.44465 -0.42804 -0.41764 -0.38842 -0.38574 -0.36406 -0.35691 -0.34544 -0.29829 -0.29463 -0.26490 -0.25261 -0.24663 -0.24080 -0.22551 -0.19523 -0.11551 -0.05826 -0.04015 -0.01552 0.04071 0.04657 0.07923 0.08936 0.09746 0.11077 0.13416 0.13778 0.16943 0.17982 0.18572 0.19972 0.23055 0.23061 0.24526 0.25264 0.26689 0.27602 0.31197 0.31945 0.33804 0.34229 0.35820 0.38738 0.39166 0.39903 0.40898 0.44615 0.45704 0.46532 0.46648 0.47869 0.48571 0.49905 0.51477 0.51691 0.53738 0.54732 0.55001 0.58457 0.60764 0.61165 0.62071 0.67587 0.69292 0.70735 0.75675 0.76520 0.80222 0.84343 0.86357 0.88030 0.91967 0.93700 0.95377 1.01923 1.02521 1.04846 1.06052 1.11057 1.13034 1.20906 1.27613 1.32041 1.36907 1.38864 1.47194 1.65574 5.03530 5.08772 5.11833 7.25049 22.28221 22.53815 22.54765 22.63443 31.38247 31.44147 31.46481 31.48063 31.53320 41.52398 191.47067 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11463 0.00012 -0.00170 0.00000 0.00131 0.01113 0.00079 -0.00613 0.00695 0.00439 0.01916 -0.01341 0.01397 0.00438 0.00501 0.00556 0.00000 0.00208 -0.00322 -0.00266 0.00000 -0.00001 -0.00644 -0.00741 -0.00001 0.00997 0.00001 -0.00327 0.00000 0.00145 0.00000 0.00022 -0.00089 0.00000 0.00000 0.00031 0.00000 0.01329 -0.00175 -0.00001 0.00295 0.00038 0.00233 0.00044 0.00000 -0.00026 -0.00619 0.00000 -0.00172 -0.00032 -0.00001 0.00141 0.00165 -0.00405 -0.00001 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-0.69962 -0.14900 0.06686 0.48603 -0.43992 0.50964 0.05116 -0.03906 -0.09448 0.00820 -0.51996 -0.17604 0.35295 -0.60696 -0.33161 -1.51960 -1.10298 -0.01065 0.55561 0.18546 0.04657 0.12292 -0.11578 -0.28768 -0.26926 -0.22117 -0.07117 -0.18392 0.06312 0.03247 0.05592 -0.00240 0.00217 0.00944 -0.04190 -0.01945 0.01681 0.02923 -0.02179 -0.06559 0.04505 -0.02036 -0.01931 0.00285 0.00804 -0.00835 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 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74123 1.22706 0.98081 1.00534 1.14643 0.81743 1.78635 1.79509 1.80863 0.21295 0.21083 0.20926 0.54294 0.66419 0.82923 0.24618 0.42083 0.85243 1.13251 0.85923 0.96893 0.86771 1.30520 1.02161 1.05189 0.46946 0.21791 0.40787 1.15907 0.83127 0.81780 0.71100 0.98932 0.94920 1.19055 0.14167 0.11812 0.46612 1.16016 0.82989 0.90064 0.95302 0.94992 0.99240 0.84732 0.26175 0.19055 0.33342 1.16015 0.82992 0.90189 0.93428 1.04474 0.80440 0.94256 0.33061 0.10773 0.37865 1.15916 0.83120 0.82716 0.70598 0.89441 0.99749 1.19869 0.10419 0.17618 0.47097 1.15940 0.83108 0.84921 0.76817 0.94018 1.11857 0.97776 0.29726 0.37096 0.19113 1.17442 0.81411 0.78137 0.22826 0.87862 0.86694 0.81276 0.07979 -0.06438 0.19454 1.17436 0.81393 0.76876 0.38784 0.91222 0.84941 0.82575 0.09963 -0.03400 0.23337 1.17452 0.81406 0.79289 0.19527 0.88405 0.86242 0.75122 0.07588 0.04806 0.16599 1.17425 0.81444 0.73474 0.69034 0.79984 0.92457 0.96287 0.09559 0.18228 0.22583 0.46937 0.15975 0.50882 0.24593 0.50882 0.24591 0.51193 0.27014 0.48158 0.15146 0.49617 0.19519 0.49616 0.19519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N N N C C C C H H H H H H H 0.502781 -0.302311 -0.374107 -0.419071 -0.434950 -0.365430 -0.503704 0.233577 -0.031272 0.235639 -0.604742 0.370885 0.245245 0.245269 0.217933 0.366964 0.308643 0.308651 0.00000 3.21922229e-01 -6.29524026e-01 1.13966681e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8182 -1.6001 0.0029 1.7972 -70.0550 -69.6523 -70.7125 2.2937 -0.0077 0.0057 0.0849 0.4876 -0.5726 2.2937 -0.0077 0.0057 43.3072 -61.5068 0.2394 -5.6246 -53.5447 0.1118 18.1029 -21.3339 0.0738 0.0160 -1896.3037 -1005.0059 -81.7473 -35.2000 -0.5492 63.4597 0.7098 -0.4338 0.8025 -438.9608 -291.9394 -195.5736 0.2406 -0.1931 7.0497 0 -902.9226485 4.454E-9 6.289E-5 0.0631445,0.3625457,-0.4256902,1.7052977,-0.0057066,0.0042332 C01[X(C4H7N5O1S1)] 0.3219222 -0.629524 0.0011397 @ 0.000108114 0.000065376 -0.000063343 -0.000013367 0.000035748 -0.000049784 0.000003208 -0.000009872 -0.000004394 -0.000004372 -0.000089532 0.000083432 -0.000086066 -0.000092876 0.000042528 0.000101391 -0.000175668 -0.000012482 0.000036425 -0.000020289 -0.000011654 0.000029790 0.000057319 0.000009295 -0.000049115 -0.000017551 -0.000105410 0.000055534 0.000050807 0.000123596 0.000047234 0.000013782 0.000005716 0.000027625 -0.000016673 -0.000005753 -0.000015633 0.000000700 -0.000004590 -0.000016917 0.000003069 0.000006489 -0.000015508 0.000001397 -0.000001450 0.000078654 -0.000015820 -0.000016234 -0.000136287 0.000106415 0.000007831 -0.000150710 0.000103669 -0.000003791 166.14069999999992 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000258715 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H7N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.14069999999992 0 1 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16221.inp" -scrdir="/scratch/" chk=000258715-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 000258715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 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 (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| 0.000196 0.000061 0.005128 0.001207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.315333e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.1714732516 132 304 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.14069999999992 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.937948 0.000000 3.884097 2.784659 0.000000 1.788049 3.629692 3.665126 0.000000 1.798785 4.327807 2.394937 2.651022 0.000000 4.529236 2.338040 4.393222 2.764135 4.819024 0.000000 5.945556 2.856104 5.414029 4.175350 6.167347 1.416740 0.000000 2.548537 2.979763 1.365298 2.398781 1.365367 3.810030 5.061156 0.000000 2.530345 2.425667 2.493450 1.344076 2.399469 2.424433 3.770227 1.478943 0.000000 3.983602 1.280293 3.029400 2.466114 3.800392 1.377908 2.458575 2.614276 1.493931 0.000000 4.641197 4.147311 1.463729 4.871659 2.876620 5.856469 6.860711 2.474253 3.847671 4.492839 0.000000 4.552138 1.972202 1.029552 3.937484 3.283645 3.960504 4.776485 2.030343 2.616617 2.594377 2.199056 0.000000 4.622634 4.781620 2.129042 5.085920 2.878755 6.328465 7.394002 2.807752 4.210815 5.006319 1.106291 2.927505 0.000000 4.622093 4.781914 2.129018 5.086049 2.878314 6.328906 7.394466 2.807599 4.210893 5.006773 1.106281 2.927670 1.782821 0.000000 5.687504 4.321687 2.099099 5.740694 3.951794 6.323295 7.157422 3.364092 4.592021 4.946663 1.101581 2.386945 1.798585 1.798566 0.000000 4.129966 3.242488 4.878096 2.355650 4.800229 1.024096 2.096210 4.033359 2.555202 2.080734 6.313428 4.629388 6.701202 6.701458 6.913778 0.000000 6.395325 2.886483 5.517788 4.672211 6.476916 2.027138 1.029489 5.312149 4.136197 2.767324 6.923155 4.801710 7.385399 7.587863 7.129025 2.769038 0.000000 6.394955 2.885476 5.517109 4.672174 6.476509 2.027210 1.029489 5.311613 4.135772 2.767010 6.922568 4.800896 7.586850 7.385447 7.128304 2.769075 1.695912 0.000000 C4H7N5OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.14069999999992 AuxInfo=1/0/N:11,9,8,10,7,3,6,4,5,2,1/CRV:2.3,3.3,4.3,8.2,9.2,10.1/rA:18SO1NN2N2NNC3C3C3CHHHHHHH/rB:;;s1;s1;;s6;s3s5;s4s8;s2s6s9;s3;s3;s11;s11;s11;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 1.3255727 0.7116148 0.4656422 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= 3570 NPrTT= 18017 LenC2= 3300 LenP2D= 11357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -902.649537275323 -901.813918832587 0.835618442736 -902.490487601655 -0.676568769068 -902.780057620267 -0.289570018611 -902.903561601027 -0.123503980760 -902.907681104550 -0.004119503523 -902.917412651842 -0.009731547292 -902.921904245519 -0.004491593676 -902.922499811371 -0.000595565852 -902.922524101789 -0.000024290418 -902.922535075549 -0.000010973760 -902.922536365202 -0.000001289653 -902.922659105868 -0.000122740666 -902.922659122090 -0.000000016222 -902.922659049975 0.000000072115 -902.922659216389 -0.000000166414 -902.922659228338 -0.000000011949 -902.922659229648 -0.000000001310 -902.922659229712 -0.000000000064 -902.922659229749 -0.000000000037 -902.922659229756 -0.000000000007 -902.922659230 21 8.996296010747e+02 -3.507930206802e+03 1.014206473246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 4.14D+02 1.54D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 3.16D+02 4.41D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 1.39D+00 2.54D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 1.14D-03 6.80D-03. 45 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 4.23D-07 8.69D-05. 11 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 4.80D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 1.01D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.459 6.768 122.120 0.003 -0.003 48.929 280.148 45.600 303.450 0.016 -0.030 73.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.700S 2018-02-21T21:37:30.000+01:00 -88.16077 -18.76553 -14.06801 -14.05750 -14.03402 -14.02833 -14.02825 -10.03129 -9.99685 -9.97786 -9.93144 -7.75941 -5.78337 -5.77726 -5.76943 -0.98081 -0.92912 -0.91177 -0.86953 -0.80806 -0.75678 -0.70371 -0.64223 -0.60281 -0.56206 -0.53729 -0.51114 -0.47856 -0.47110 -0.44465 -0.42804 -0.41764 -0.38842 -0.38574 -0.36406 -0.35692 -0.34544 -0.29830 -0.29463 -0.26490 -0.25261 -0.24664 -0.24081 -0.22551 -0.19523 -0.11551 -0.05826 -0.04015 -0.01552 0.04071 0.04657 0.07922 0.08936 0.09746 0.11077 0.13416 0.13779 0.16942 0.17985 0.18573 0.19972 0.23055 0.23062 0.24525 0.25263 0.26685 0.27601 0.31196 0.31945 0.33804 0.34229 0.35820 0.38738 0.39164 0.39901 0.40898 0.44615 0.45703 0.46531 0.46648 0.47869 0.48570 0.49903 0.51477 0.51689 0.53737 0.54731 0.55002 0.58454 0.60763 0.61163 0.62072 0.67586 0.69290 0.70733 0.75672 0.76519 0.80222 0.84343 0.86357 0.88030 0.91967 0.93699 0.95375 1.01927 1.02519 1.04847 1.06052 1.11055 1.13034 1.20907 1.27609 1.32040 1.36908 1.38863 1.47194 1.65573 5.03530 5.08772 5.11829 7.25046 22.28220 22.53815 22.54765 22.63442 31.38247 31.44147 31.46481 31.48063 31.53321 41.52397 191.47066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N N N C C C C H H H H H H H 0.502780 -0.302249 -0.374075 -0.419072 -0.434945 -0.365429 -0.503682 0.233543 -0.031275 0.235546 -0.604676 0.370869 0.245231 0.245254 0.217922 0.366965 0.308642 0.308651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N N N N C C C C 0.502780 -0.302249 -0.003206 -0.419072 -0.434945 0.001537 0.113611 0.233543 -0.031275 0.235546 0.103730 0.00000 3.74253954e-01 5.99859702e-01 -4.10740526e-05 1.33458615e+02 6.76826019e+00 1.22119596e+02 3.42284492e-03 -2.95448010e-03 4.89286964e+01 -7.0159 -0.0017 0.0014 0.0024 5.8743 6.7664 66.4102 75.1575 94.0879 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 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 66.4039 75.1506 94.0848 130.3678 130.9389 143.3023 187.3074 211.5652 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