Gaussian 09 GINC-KIMIK2028 CBGUSER 000222951 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.12739999999997 0 1 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29354.inp" -scrdir="/scratch/" chk=000222951.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 000222951 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 16 12 12 12 12 12 12 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 5 5 6 7 7 10 6 10 8 9 8 9 6 7 8 9 10 11 12 1.6754 1.7219 1.4434 1.4334 1.1886 1.1898 1.3981 1.4118 1.4832 1.4714 1.3823 1.0837 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 6 7 1 1 5 5 5 10 2 2 3 2 2 4 1 1 7 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 9 7 8 8 5 9 9 10 11 11 3 5 5 4 6 6 7 12 12 93.0919 111.1643 113.965 108.5285 137.5065 110.6088 139.3771 110.0141 110.6151 123.955 125.4299 118.7348 105.1788 136.0863 119.6599 105.1142 135.2259 111.7192 121.7151 126.5657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 9 9 8 8 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 11 11 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 9 7 12 3 5 4 6 1 9 1 9 10 11 10 11 2 3 2 3 2 4 2 4 1 12 1 12 -0.0066 179.9955 0.0056 179.9973 179.9861 0.0285 179.9969 -0.0265 0.0063 -179.9952 -179.9952 0.0034 -0.0021 -179.9952 179.9999 0.0068 -0.0191 -179.9655 179.979 0.0326 -179.9883 -0.0171 0.0138 179.985 -0.0029 -179.9941 179.9901 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 12 12 12 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= 2346 NPrTT= 12150 LenC2= 2214 LenP2D= 8083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.80D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01023 0.01133 0.01175 0.01582 0.01600 0.01748 0.01970 0.02028 0.02158 0.12390 0.16000 0.21012 0.23140 0.24287 0.24916 0.25066 0.25785 0.29136 0.32886 0.34992 0.35498 0.35622 0.36003 0.37152 0.39704 0.42630 0.44474 0.50124 1.05897 1.10159 RFO step: Lambda=-1.14931014D-05. 1 2 3 0.00147722 0.00000346 0.00000000 0.00000418 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.35039 3.41086 2.77493 2.77038 2.33186 2.33415 2.62850 2.70411 2.80309 2.78289 2.62985 2.06151 2.05823 1.54982 1.90443 1.99615 1.89048 2.39656 1.96340 2.37839 1.94139 1.93697 2.18391 2.16231 2.12403 1.85426 2.30489 2.13261 1.83422 2.31635 1.97843 2.06621 2.23854 -0.00008 3.14159 0.00013 -3.14154 -3.14136 -0.00066 3.14142 0.00065 0.00002 3.14155 -3.14155 -0.00001 0.00008 3.14159 -3.14155 -0.00003 0.00042 3.14098 -3.14114 -0.00058 3.14112 0.00047 -0.00039 -3.14104 -0.00014 3.14154 3.14153 0.00002 0.00003 0.00060 -0.00088 0.00101 -0.00079 -0.00149 -0.00009 0.00011 0.00033 -0.00038 -0.00035 -0.00002 -0.00001 0.00019 0.00005 0.00011 0.00001 -0.00012 -0.00021 0.00011 0.00010 0.00029 -0.00031 0.00002 -0.00014 0.00004 0.00010 -0.00046 -0.00020 0.00065 -0.00038 -0.00017 0.00055 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00188 0.00277 -0.00067 0.00112 0.00027 -0.00004 -0.00046 -0.00048 -0.00046 -0.00198 -0.00145 -0.00022 -0.00030 -0.00136 0.00010 0.00037 0.00022 -0.00059 0.00032 -0.00079 0.00048 0.00012 -0.00015 0.00004 0.00010 -0.00041 0.00031 -0.00029 -0.00038 0.00068 0.00056 -0.00207 0.00151 -0.00003 0.00000 0.00005 0.00001 0.00007 -0.00021 -0.00006 0.00020 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00013 -0.00019 0.00015 -0.00018 -0.00015 0.00015 -0.00012 0.00018 -0.00006 -0.00001 -0.00003 0.00001 0.00006 0.00174 -0.00228 0.00289 -0.00069 -0.00135 -0.00017 0.00060 0.00130 -0.00037 -0.00019 0.00010 0.00016 0.00146 0.00012 0.00035 -0.00017 -0.00017 -0.00107 0.00067 0.00039 0.00144 -0.00183 0.00039 -0.00042 0.00031 0.00011 -0.00198 -0.00065 0.00264 -0.00218 -0.00115 0.00332 0.00032 -0.00012 -0.00051 -0.00022 -0.00138 0.00380 0.00088 -0.00367 -0.00007 0.00025 -0.00018 0.00014 -0.00031 0.00000 -0.00016 0.00015 -0.00242 0.00352 -0.00256 0.00337 0.00262 -0.00263 0.00219 -0.00306 0.00056 0.00024 0.00025 -0.00007 0.00194 0.00451 -0.00296 0.00401 -0.00042 -0.00139 -0.00062 0.00012 0.00084 -0.00235 -0.00164 -0.00012 -0.00014 0.00010 0.00023 0.00071 0.00005 -0.00076 -0.00075 -0.00012 0.00087 0.00155 -0.00198 0.00043 -0.00032 -0.00011 0.00042 -0.00228 -0.00104 0.00331 -0.00162 -0.00321 0.00483 0.00029 -0.00012 -0.00046 -0.00021 -0.00130 0.00359 0.00081 -0.00347 -0.00007 0.00023 -0.00017 0.00013 -0.00028 0.00001 -0.00014 0.00015 -0.00229 0.00333 -0.00242 0.00319 0.00246 -0.00249 0.00206 -0.00289 0.00050 0.00023 0.00022 -0.00006 3.35234 3.41537 2.77197 2.77439 2.33144 2.33276 2.62788 2.70423 2.80393 2.78054 2.62821 2.06139 2.05809 1.54992 1.90466 1.99686 1.89052 2.39580 1.96266 2.37827 1.94226 1.93852 2.18193 2.16274 2.12371 1.85415 2.30532 2.13033 1.83319 2.31966 1.97682 2.06300 2.24337 0.00021 3.14147 -0.00033 3.14143 3.14052 0.00293 -3.14095 -0.00282 -0.00005 -3.14140 3.14147 0.00012 -0.00021 -3.14159 3.14149 0.00011 -0.00187 -3.13888 3.13962 0.00261 -3.13960 -0.00202 0.00167 3.13925 0.00037 -3.14142 -3.14144 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001488 0.000336 0.004825 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163778e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 5 5 6 7 7 10 6 10 8 9 8 9 6 7 8 9 10 11 12 1.773 1.805 1.4684 1.466 1.234 1.2352 1.3909 1.431 1.4833 1.4726 1.3917 1.0909 1.0892 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.001|-DE/DX = -0.0008|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 6 8 6 6 7 1 1 5 5 5 10 2 2 3 2 2 4 1 1 7 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 9 7 8 8 5 9 9 10 11 11 3 5 5 4 6 6 7 12 12 88.7983 109.1159 114.3709 108.3164 137.3128 112.4948 136.2719 111.2333 110.98 125.1286 123.8913 121.6982 106.2412 132.0607 122.1896 105.0932 132.7172 113.356 118.3852 128.2588 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006 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 10 10 6 6 9 9 8 8 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 11 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 6 6 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 9 7 12 3 5 4 6 1 9 1 9 10 11 10 11 2 3 2 3 2 4 2 4 1 12 1 -0.0046 179.9999 0.0072 180.0029 180.0135 -0.0381 -180.0096 0.0371 0.0012 -180.0022 180.0025 -0.0008 0.0043 -180.0001 180.0024 -0.002 0.0239 -180.0352 180.0257 -0.0334 -180.0269 0.0269 -0.0224 180.0314 -0.0078 -180.0031 -180.0035 -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 0 152.12739999999997 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; 0.000000 3.979739 0.000000 4.976176 2.268442 0.000000 3.596620 2.271141 4.503773 0.000000 2.531939 2.324729 2.480482 3.526940 0.000000 1.675418 2.306405 3.517385 2.463004 1.398107 0.000000 2.576328 3.732224 3.382952 4.766881 1.411809 2.356138 0.000000 3.859439 1.443389 1.188627 3.483164 1.483208 2.339347 2.698362 0.000000 2.952020 1.433368 3.474491 1.189815 2.351161 1.471425 3.642734 2.373152 0.000000 1.721936 4.479008 4.639887 4.879551 2.297432 2.466436 1.382301 3.771369 3.936068 0.000000 3.629706 4.381798 3.436290 5.716166 2.208368 3.379275 1.083744 3.112478 4.553293 2.195934 0.000000 2.467206 5.557047 5.579577 5.884423 3.340071 3.518844 2.203696 4.792433 4.990059 1.080096 2.654061 0.000000 1.8422891 1.2063311 0.7289890 -10.06484 -9.98252 -9.97786 -9.97033 -9.96278 -7.78412 -5.80550 -5.79951 -5.79630 -1.06877 -1.03625 -0.98003 -0.89462 -0.75554 -0.73905 -0.64370 -0.60476 -0.56837 -0.53943 -0.46936 -0.46686 -0.44831 -0.43343 -0.40842 -0.40393 -0.40311 -0.39372 -0.36565 -0.34711 -0.29731 -0.28636 -0.28340 -0.27120 -0.25693 -0.14503 -0.07725 -0.01511 -0.01332 0.00750 0.03129 0.07183 0.09103 0.10092 0.13160 0.16470 0.18219 0.20309 0.21517 0.21894 0.23520 0.24736 0.25932 0.26505 0.29066 0.29170 0.33006 0.34163 0.35995 0.36780 0.36833 0.37689 0.40437 0.43014 0.43147 0.44882 0.47414 0.51217 0.53606 0.54510 0.58603 0.59317 0.62106 0.66240 0.66284 0.71388 0.74609 0.77281 0.77794 0.78523 0.78970 0.83214 0.85367 0.90165 0.94786 0.96375 0.97536 1.08417 1.11709 1.13076 1.28464 1.58558 1.68170 1.69757 5.02918 5.07725 5.20326 7.44824 22.22951 22.43210 22.45603 22.49981 22.61762 22.69217 41.47291 41.51045 41.52045 191.72884 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 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 -88.17917 -18.82467 -18.80272 -18.80078 -10.06897 -10.06484 -9.98252 -9.97786 -9.97033 -9.96278 -7.78412 -5.80550 -5.79951 -5.79630 -1.06877 -1.03625 -0.98003 -0.89462 -0.75554 -0.73905 -0.64370 -0.60476 -0.56837 -0.53943 -0.46936 -0.46686 -0.44831 -0.43343 -0.40842 -0.40393 -0.40311 -0.39372 -0.36565 -0.34711 -0.29731 -0.28636 -0.28340 -0.27120 -0.25693 -0.14503 -0.07725 -0.01511 -0.01332 0.00750 0.03129 0.07183 0.09103 0.10092 0.13160 0.16470 0.18219 0.20309 0.21517 0.21894 0.23520 0.24736 0.25932 0.26505 0.29066 0.29170 0.33006 0.34163 0.35995 0.36780 0.36833 0.37689 0.40437 0.43014 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74104 1.22735 0.97772 1.00626 1.10712 0.80532 1.79262 1.80059 1.80458 0.21090 0.20886 0.20909 0.63641 0.74973 0.78911 0.25983 0.44829 0.75457 1.13248 0.85913 0.96441 0.88474 1.18288 0.98608 1.23552 0.37694 0.13488 0.47595 1.13249 0.85913 0.98347 0.82772 1.27465 1.13771 0.98677 0.36280 0.22166 0.32908 1.13248 0.85913 0.98212 0.83591 1.27165 1.13943 0.98838 0.35942 0.23031 0.33017 1.17431 0.81399 0.75857 0.38906 0.91685 0.89728 0.81927 -0.07303 -0.25178 0.23183 1.17416 0.81391 0.73997 0.72569 0.89928 0.92626 0.86429 0.07384 0.03730 0.30466 1.17434 0.81411 0.75575 0.48936 0.89585 0.96119 0.77824 0.00745 0.14585 0.19684 1.17454 0.81390 0.80558 0.21087 0.89348 0.84124 0.75073 0.14540 0.07795 0.14439 1.17451 0.81394 0.80525 0.14220 0.88854 0.84361 0.76200 0.12209 0.05050 0.13089 1.17436 0.81414 0.76595 0.61843 0.98156 0.84015 0.81844 0.20423 0.01627 0.29520 0.50947 0.20230 0.50712 0.19925 6.4501 -0.5224 -0.0015 6.4712 -62.4004 -70.5284 -62.1953 -1.5795 0.0024 0.0012 2.6410 -5.4870 2.8461 -1.5795 0.0024 0.0012 8.3705 -32.9101 0.0013 10.4198 -13.9356 -0.0045 -21.9944 -7.9705 -0.0039 -0.0030 -959.8626 -785.0974 -63.9996 -51.2585 0.0299 -59.6586 0.0356 0.0217 0.0277 -321.9421 -193.4304 -128.0451 0.0118 0.0137 -13.1060 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; 0.000000 4.099578 0.000000 5.097586 2.362872 0.000000 3.605802 2.367320 4.670003 0.000000 2.639151 2.361129 2.485028 3.574642 0.000000 1.772952 2.332857 3.542465 2.482391 1.390942 0.000000 2.680708 3.787156 3.362266 4.818004 1.430952 2.371700 0.000000 3.963326 1.468427 1.233970 3.564263 1.483331 2.330619 2.714472 0.000000 3.014214 1.466022 3.559988 1.235181 2.363702 1.472641 3.672270 2.390704 0.000000 1.804952 4.548549 4.643375 4.917072 2.326015 2.503395 1.391659 3.798849 3.975226 0.000000 3.733775 4.453626 3.412762 5.790615 2.243698 3.404843 1.090906 3.151064 4.599542 2.195430 0.000000 2.512629 5.636808 5.593721 5.915171 3.383816 3.561031 2.236102 4.836296 5.032601 1.089168 2.674872 0.000000 1.7418861 1.1774486 0.7025509 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 12150 LenC2= 2203 LenP2D= 8020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.10D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -852.609719067318 -852.409214336170 0.200504731148 -852.799619494953 -0.390405158783 -852.863245340666 -0.063625845713 -852.896918193318 -0.033672852652 -852.908954066424 -0.012035873106 -852.909701954694 -0.000747888270 -852.909864341763 -0.000162387069 -852.909875859201 -0.000011517438 -852.909876348402 -0.000000489201 -852.909874547021 0.000001801381 -852.909874641745 -0.000000094724 -852.909874618916 0.000000022829 -852.909874656712 -0.000000037796 -852.909874660265 -0.000000003553 -852.909874660556 -0.000000000291 -852.909874660579 -0.000000000023 -852.909874660585 -0.000000000006 -852.909874661 18 8.507803611355e+02 -3.143821664457e+03 8.733863174519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53765550e+00 -2.05520441e-01 -5.96803508e-04 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 8 6 6 6 6 6 6 1 1 0.037900032 0.066355518 0.000002429 -0.012755377 -0.001137515 -0.000045644 -0.021879704 -0.074522001 -0.000007146 -0.026101686 0.073137553 -0.000010066 -0.011687064 -0.003074020 -0.000023513 -0.034297519 -0.029347376 -0.000020786 -0.002969598 -0.014226544 -0.000008917 0.024536694 0.059136113 0.000071080 0.026268003 -0.050888147 0.000039279 0.012450490 -0.024567278 -0.000004566 0.002931006 -0.003969480 0.000005119 0.005604723 0.003103178 0.000002731 0.074522001 0.028217240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.927149287369 -852.927174283037 -0.000024995668 -852.927163995538 0.000010287499 -852.927180629390 -0.000016633852 -852.927181398028 -0.000000768638 -852.927181429859 -0.000000031831 -852.927181460323 -0.000000030464 -852.927181461078 -0.000000000756 -852.927181461214 -0.000000000136 -852.927181461259 -0.000000000045 -852.927181461261 -0.000000000002 -852.927181461 11 8.499448390054e+02 -3.119165049821e+03 8.616135381619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 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 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 -88.181502 -18.836530 -18.808531 -18.806903 -10.073762 -10.071712 -9.991989 -9.987345 -9.978396 -9.970207 -7.782204 -5.803982 -5.799016 -5.794178 -1.048746 -1.012075 -0.969116 -0.869805 -0.752881 -0.732331 -0.644761 -0.598496 -0.560132 -0.540122 -0.457926 -0.457030 -0.447279 -0.435514 -0.407934 -0.403849 -0.391494 -0.380689 -0.369168 -0.353495 -0.298203 -0.285278 -0.280446 -0.270742 -0.260422 -0.156798 -0.086874 -0.047782 -0.032512 -0.013890 0.022916 0.043778 0.083973 0.086586 0.123100 0.139055 0.178670 0.197472 0.213597 0.217829 0.231421 0.245011 0.256214 0.260785 0.276447 0.294604 0.324807 0.341021 0.355129 0.361516 0.366923 0.373071 0.408364 0.423062 0.428204 0.448871 0.459252 0.484233 0.512630 0.532385 0.572938 0.577775 0.613786 0.644536 0.651616 0.702257 0.732529 0.764605 0.766997 0.779305 0.792918 0.827151 0.860064 0.866233 0.936892 0.952475 0.955930 1.098594 1.106403 1.134352 1.278279 1.580041 1.674180 1.693551 5.029042 5.060816 5.168746 7.416115 22.211593 22.420188 22.440361 22.488591 22.605623 22.685564 41.460064 41.499516 41.514039 191.683029 121.095939 29.115528 29.116450 29.116528 15.956942 15.956672 15.951069 15.955600 15.952464 15.955463 18.393298 17.455624 17.461666 17.471013 2.447736 2.710247 2.783959 1.768267 2.018202 1.874367 2.143333 1.599546 1.823200 1.583566 1.714938 1.344419 1.770110 1.942054 2.479947 1.939065 1.739257 1.398362 1.998704 2.371169 2.476620 1.732547 2.373295 1.395875 2.589377 2.057195 1.799980 2.151486 2.376819 2.503720 1.952331 2.966087 1.619835 1.390219 1.693604 2.373422 1.465655 2.489843 1.323468 1.207918 1.449403 1.598028 1.319673 1.292990 2.620234 1.356798 1.538029 1.445061 2.206761 2.273171 1.431940 2.150514 2.111190 2.132587 1.476522 2.322213 2.414528 3.222022 2.966801 2.600312 2.684238 2.569890 2.382045 2.783844 2.723445 2.525356 2.713065 2.559756 2.629201 2.650420 2.492706 2.662135 2.753201 2.553688 2.792695 2.967822 2.924020 3.203650 2.699566 3.200519 2.785797 5.106343 5.357697 5.209546 13.833919 13.884387 13.867902 29.814001 57.411079 57.405230 57.405670 57.392625 57.396136 57.391351 105.849961 105.840159 105.841658 495.333461 8.499448390054D+02 PT217.200S Mon Dec 4 02:59:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C H H 0.470630 -0.233005 -0.115470 -0.129014 0.323657 -0.559363 -0.218960 0.141928 0.266473 -0.528732 0.288226 0.293629 0.00000 -10.07171 -9.99199 -9.98734 -9.97840 -9.97021 -7.78220 -5.80398 -5.79902 -5.79418 -1.04875 -1.01207 -0.96912 -0.86981 -0.75288 -0.73233 -0.64476 -0.59850 -0.56013 -0.54012 -0.45793 -0.45703 -0.44728 -0.43551 -0.40793 -0.40385 -0.39149 -0.38069 -0.36917 -0.35350 -0.29820 -0.28528 -0.28045 -0.27074 -0.26042 -0.15680 -0.08687 -0.04778 -0.03251 -0.01389 0.02292 0.04378 0.08397 0.08659 0.12310 0.13905 0.17867 0.19747 0.21360 0.21783 0.23142 0.24501 0.25621 0.26078 0.27645 0.29460 0.32481 0.34102 0.35513 0.36152 0.36692 0.37307 0.40836 0.42306 0.42820 0.44887 0.45925 0.48423 0.51263 0.53239 0.57294 0.57777 0.61379 0.64454 0.65162 0.70226 0.73253 0.76461 0.76700 0.77930 0.79292 0.82715 0.86006 0.86623 0.93689 0.95248 0.95593 1.09859 1.10640 1.13435 1.27828 1.58004 1.67418 1.69355 5.02904 5.06082 5.16875 7.41612 22.21159 22.42019 22.44036 22.48859 22.60562 22.68556 41.46006 41.49952 41.51404 191.68303 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 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 -88.18150 -18.83653 -18.80853 -18.80690 -10.07376 -10.07171 -9.99199 -9.98734 -9.97840 -9.97021 -7.78220 -5.80398 -5.79902 -5.79418 -1.04875 -1.01207 -0.96912 -0.86981 -0.75288 -0.73233 -0.64476 -0.59850 -0.56013 -0.54012 -0.45793 -0.45703 -0.44728 -0.43551 -0.40793 -0.40385 -0.39149 -0.38069 -0.36917 -0.35350 -0.29820 -0.28528 -0.28045 -0.27074 -0.26042 -0.15680 -0.08687 -0.04778 -0.03251 -0.01389 0.02292 0.04378 0.08397 0.08659 0.12310 0.13905 0.17867 0.19747 0.21360 0.21783 0.23142 0.24501 0.25621 0.26078 0.27645 0.29460 0.32481 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1S|2S|12 H 1S|2S 0.74110 1.22726 0.97900 1.00574 1.11053 0.84516 1.79077 1.79794 1.80548 0.21144 0.20970 0.20935 0.60815 0.70888 0.79350 0.30979 0.46745 0.79544 1.13256 0.85907 0.96876 0.89887 1.16653 0.96666 1.23640 0.37467 0.15696 0.47628 1.13258 0.85905 0.98725 0.85132 1.28745 1.08928 0.98181 0.39162 0.22504 0.34227 1.13258 0.85905 0.98669 0.85650 1.28116 1.09151 0.98545 0.38613 0.23352 0.34350 1.17433 0.81401 0.76065 0.38392 0.91208 0.90225 0.80922 -0.09350 -0.26432 0.22683 1.17430 0.81390 0.73578 0.75369 0.87004 0.91076 0.84474 0.06232 0.02040 0.29643 1.17438 0.81414 0.75656 0.50099 0.88577 0.95409 0.77575 0.00802 0.13215 0.20260 1.17463 0.81391 0.80428 0.25431 0.87385 0.83117 0.73704 0.14267 0.06627 0.15548 1.17461 0.81396 0.80433 0.20700 0.87063 0.83096 0.74612 0.12089 0.04224 0.14487 1.17449 0.81413 0.76361 0.64166 0.96740 0.81097 0.79692 0.19824 0.02713 0.29450 0.50555 0.20871 0.50454 0.21342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C H H 0.383328 -0.236767 -0.147679 -0.156099 0.374528 -0.482355 -0.204454 0.146385 0.244379 -0.489050 0.285747 0.282036 0.00000 2.53638729e+00 -2.25872602e-01 5.40128929e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4469 -0.5741 0.0014 6.4724 -61.8945 -71.3281 -62.9020 -1.5655 -0.0034 0.0004 3.4804 -5.9532 2.4729 -1.5655 -0.0034 0.0004 9.9045 -34.6718 -0.0003 12.1897 -14.3119 0.0014 -22.4108 -9.0712 0.0034 -0.0024 -971.5002 -839.3079 -65.3838 -55.5172 -0.0029 -64.4670 0.0353 0.0135 0.0297 -330.8162 -198.2505 -136.9683 0.0106 -0.0009 -15.5897 0 -852.9271815 8.783E-9 6.925E-4 2.587567,-4.4260816,1.8385146,-1.1639056,-0.0025179,0.0003068 C01 [X(C6H2O3S1)] 2.5363873 -0.2258726 0.0005401 @ -0.000255801 0.000377457 0.000010512 -0.000141701 -0.001526870 0.000067972 0.000192161 0.000767702 0.000037906 0.000162303 -0.001554842 0.000035252 0.000291193 0.000192868 0.000030408 -0.000705811 -0.000131821 0.000024983 0.000216489 0.000673024 0.000013440 -0.000961341 -0.000214432 -0.000108212 0.000919635 0.002507510 -0.000099091 0.000424587 -0.001425109 -0.000010211 -0.000158499 -0.000020452 0.000000361 0.000016786 0.000354964 -0.000003320 152.12739999999997 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222951 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.12739999999997 0 1 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14727.inp" -scrdir="/scratch/" chk=000222951-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 000222951 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 16 12 12 12 12 12 12 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002502 0.000697 0.008492 0.002930 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.121131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.6795202372 112 260 112 39 39 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; 0.000000 4.099577 0.000000 5.097586 2.362871 0.000000 3.605802 2.367320 4.670003 0.000000 2.639151 2.361128 2.485028 3.574642 0.000000 1.772953 2.332856 3.542466 2.482391 1.390942 0.000000 2.680708 3.787155 3.362266 4.818004 1.430952 2.371700 0.000000 3.963326 1.468427 1.233970 3.564263 1.483330 2.330619 2.714471 0.000000 3.014214 1.466022 3.559988 1.235181 2.363701 1.472641 3.672270 2.390704 0.000000 1.804952 4.548549 4.643375 4.917073 2.326016 2.503396 1.391659 3.798849 3.975226 0.000000 3.733775 4.453625 3.412762 5.790615 2.243698 3.404844 1.090906 3.151064 4.599542 2.195430 0.000000 2.512628 5.636807 5.593720 5.915171 3.383816 3.561031 2.236102 4.836296 5.032601 1.089168 2.674871 0.000000 C6H2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:7,10,5,6,8,9,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12SOO1O1C3C3C3C3C3C3HH/rB:;;;;s1s5;s5;s2s3s5;s2s4s6;s1s7;s7;s10;/rC:;;;;;;;;;;;; 1.7418863 1.1774486 0.7025510 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= 2346 NPrTT= 12150 LenC2= 2203 LenP2D= 8020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.10D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -852.616853231381 -851.970471492935 0.646381738445 -852.489625972410 -0.519154479475 -852.839098153935 -0.349472181525 -852.856327080929 -0.017228926994 -852.917797146276 -0.061470065347 -852.926289950871 -0.008492804595 -852.926798413878 -0.000508463007 -852.927008309147 -0.000209895269 -852.927027572075 -0.000019262928 -852.927027957083 -0.000000385008 -852.927156250412 -0.000128293329 -852.927156311385 -0.000000060973 -852.927156236950 0.000000074436 -852.927156348106 -0.000000111156 -852.927156354513 -0.000000006408 -852.927156354798 -0.000000000285 -852.927156354812 -0.000000000014 -852.927156354817 -0.000000000005 -852.927156354831 -0.000000000014 -852.927156355 20 8.499449619598e+02 -3.119165353091e+03 8.616137145391e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21001845. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.30D-15 2.56D-09 XBig12= 4.23D+02 1.27D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.30D-15 2.56D-09 XBig12= 1.90D+02 2.87D+00. 36 vectors produced by pass 2 Test12= 7.30D-15 2.56D-09 XBig12= 1.08D+00 2.01D-01. 36 vectors produced by pass 3 Test12= 7.30D-15 2.56D-09 XBig12= 1.28D-03 5.79D-03. 35 vectors produced by pass 4 Test12= 7.30D-15 2.56D-09 XBig12= 7.27D-07 1.22D-04. 12 vectors produced by pass 5 Test12= 7.30D-15 2.56D-09 XBig12= 1.79D-10 1.95D-06. 2 vectors produced by pass 6 Test12= 7.30D-15 2.56D-09 XBig12= 4.88D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 193 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.550 1.967 111.311 -0.004 -0.006 33.198 247.368 24.652 316.945 -0.006 -0.022 47.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT256.300S Mon Dec 4 03:01:13 2017 -88.18149 -18.83653 -18.80853 -18.80690 -10.07376 -10.07171 -9.99198 -9.98734 -9.97839 -9.97021 -7.78220 -5.80397 -5.79901 -5.79417 -1.04875 -1.01207 -0.96912 -0.86980 -0.75288 -0.73233 -0.64476 -0.59849 -0.56013 -0.54012 -0.45793 -0.45703 -0.44728 -0.43551 -0.40793 -0.40385 -0.39149 -0.38068 -0.36917 -0.35350 -0.29820 -0.28528 -0.28045 -0.27074 -0.26042 -0.15680 -0.08687 -0.04778 -0.03251 -0.01389 0.02291 0.04378 0.08398 0.08659 0.12312 0.13906 0.17868 0.19750 0.21363 0.21785 0.23141 0.24504 0.25622 0.26081 0.27646 0.29466 0.32480 0.34101 0.35517 0.36153 0.36695 0.37307 0.40836 0.42308 0.42818 0.44888 0.45927 0.48423 0.51264 0.53239 0.57292 0.57777 0.61378 0.64452 0.65161 0.70225 0.73255 0.76460 0.76701 0.77931 0.79295 0.82717 0.86008 0.86626 0.93690 0.95262 0.95596 1.09862 1.10641 1.13436 1.27827 1.58004 1.67416 1.69356 5.02905 5.06082 5.16875 7.41611 22.21160 22.42019 22.44036 22.48860 22.60563 22.68557 41.46006 41.49952 41.51404 191.68304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C H H 0.383189 -0.236763 -0.147685 -0.156103 0.374479 -0.482091 -0.204515 0.146324 0.244356 -0.488958 0.285747 0.282019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O C C C C C C 0.383189 -0.236763 -0.147685 -0.156103 0.374479 -0.482091 0.081232 0.146324 0.244356 -0.206938 0.00000 2.35670518e+00 -9.64242331e-01 5.39577833e-04 1.10550229e+02 1.96700006e+00 1.11310551e+02 -3.74312766e-03 -5.67691547e-03 3.31984830e+01 -9.2390 -5.9342 -0.0008 -0.0002 0.0010 9.6207 129.5719 155.7209 201.3851 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 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 129.5566 155.7178 201.3778 233.3174 322.9304 440.0799 457.9246 535.5996 556.8705 586.6875 646.3082 667.3441 681.6447 718.3626 738.4961 764.1886 773.9517 913.2286 930.0232 1017.5808 1098.7533 1207.0051 1234.5002 1382.8165 1472.5604 1526.7251 1696.1399 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