Gaussian 09 GINC-KIMIK2028 CBGUSER 000248193 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.86393999999996 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14589.inp" -scrdir="/scratch/" chk=000248193.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 000248193 1 2 3 4 5 6 7 8 9 10 11 12 127 127 16 16 14 14 12 12 12 12 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 2 2 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 1 2 3 4 5 5 5 6 6 7 7 8 7 8 9 10 6 9 11 10 12 8 9 10 2.0949 2.0949 1.2129 1.2129 1.394 1.4112 1.0268 1.4112 1.0268 1.3365 1.4917 1.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 1 1 8 2 2 7 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 8 9 9 7 10 10 5 7 7 6 8 8 122.7549 116.7817 120.4634 122.755 116.7816 120.4633 124.1853 113.7331 122.0817 124.1856 113.7328 122.0816 116.565 128.2717 115.1633 116.5651 128.2715 115.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 5 5 12 12 1 1 9 9 1 1 8 8 2 2 7 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 12 10 12 3 7 3 7 4 8 4 8 2 10 2 10 3 5 3 5 4 6 4 6 -0.1357 179.937 179.9315 0.0043 -179.9568 0.0553 -0.0264 179.9857 -179.9732 0.1177 -0.0485 -179.9577 -0.0692 179.9448 179.9421 -0.0439 0.0566 -179.9572 -179.9536 0.0326 0.0869 179.9834 -179.9258 -0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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= 1953 NPrTT= 9777 LenC2= 1907 LenP2D= 7187. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01116 0.01144 0.01193 0.01418 0.01445 0.01488 0.01880 0.01918 0.02324 0.13637 0.14179 0.16000 0.16193 0.20037 0.22449 0.25000 0.25000 0.25000 0.25987 0.30542 0.32468 0.34905 0.39526 0.42454 0.43277 0.43562 0.46606 0.60397 0.81136 0.98603 RFO step: Lambda=-2.65794790D-06. 1 2 3 0.00120551 0.00000228 0.00000000 0.00000226 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.01058 4.01058 2.38682 2.38682 2.64847 2.63478 1.93256 2.63478 1.93256 2.60596 2.83755 2.83755 2.16929 2.05180 2.06209 2.16929 2.05180 2.06209 2.17654 1.97650 2.13014 2.17654 1.97650 2.13014 2.09813 2.20131 1.98375 2.09813 2.20131 1.98375 -0.00063 3.14136 3.14121 0.00002 3.14125 0.00084 -0.00059 -3.14101 -3.14080 -0.00009 0.00039 3.14111 -0.00017 3.14139 3.14135 -0.00028 0.00081 3.14114 -3.14072 -0.00039 -0.00046 -3.14111 3.14117 0.00051 -0.00016 -0.00016 0.00025 0.00025 0.00068 0.00017 -0.00019 0.00017 -0.00019 0.00001 -0.00013 -0.00013 -0.00025 0.00022 0.00002 -0.00025 0.00022 0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00008 -0.00034 0.00026 0.00008 -0.00034 0.00026 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00046 -0.00046 0.00034 0.00034 -0.00018 -0.00053 0.00002 -0.00053 0.00002 0.00008 -0.00024 -0.00024 -0.00017 0.00007 0.00010 -0.00017 0.00007 0.00010 0.00027 0.00001 -0.00028 0.00027 0.00001 -0.00028 -0.00017 -0.00029 0.00046 -0.00017 -0.00029 0.00046 0.00004 0.00002 0.00002 0.00000 -0.00006 0.00002 -0.00004 0.00005 0.00002 -0.00007 0.00005 -0.00005 0.00001 0.00002 0.00002 0.00002 0.00004 -0.00005 0.00004 -0.00005 -0.00006 0.00004 -0.00007 0.00004 -0.00100 -0.00100 0.00033 0.00033 0.00159 0.00049 -0.00046 0.00049 -0.00046 -0.00009 -0.00029 -0.00029 -0.00082 0.00104 -0.00023 -0.00082 0.00104 -0.00023 -0.00044 0.00065 -0.00021 -0.00044 0.00065 -0.00021 0.00030 -0.00132 0.00103 0.00030 -0.00132 0.00103 0.00030 -0.00001 0.00031 0.00000 0.00212 -0.00207 0.00211 -0.00207 -0.00217 0.00169 -0.00186 0.00200 0.00006 0.00002 0.00013 0.00009 -0.00258 0.00189 -0.00264 0.00183 0.00227 -0.00186 0.00231 -0.00183 -0.00146 -0.00146 0.00067 0.00067 0.00141 -0.00005 -0.00044 -0.00005 -0.00044 -0.00001 -0.00053 -0.00053 -0.00099 0.00111 -0.00013 -0.00099 0.00111 -0.00013 -0.00017 0.00066 -0.00049 -0.00017 0.00066 -0.00049 0.00013 -0.00161 0.00148 0.00013 -0.00161 0.00148 0.00034 0.00001 0.00033 0.00000 0.00205 -0.00204 0.00207 -0.00203 -0.00215 0.00162 -0.00182 0.00195 0.00007 0.00004 0.00015 0.00011 -0.00254 0.00184 -0.00260 0.00178 0.00221 -0.00182 0.00224 -0.00179 4.00912 4.00912 2.38749 2.38749 2.64988 2.63474 1.93212 2.63474 1.93212 2.60595 2.83702 2.83702 2.16831 2.05292 2.06196 2.16831 2.05292 2.06196 2.17637 1.97717 2.12965 2.17637 1.97717 2.12965 2.09825 2.19970 1.98523 2.09825 2.19970 1.98523 -0.00029 3.14137 3.14154 0.00001 -3.13988 -0.00120 0.00148 3.14015 3.14024 0.00153 -0.00142 -3.14013 -0.00009 3.14143 3.14150 -0.00017 -0.00173 -3.14020 3.13987 0.00139 0.00175 3.14025 -3.13978 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000676 0.000163 0.003149 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.904648e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 5 6 6 7 7 8 7 8 9 10 6 9 11 10 12 8 9 10 2.1223 2.1223 1.2631 1.2631 1.4015 1.3943 1.0227 1.3943 1.0227 1.379 1.5016 1.5016 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 9 5 5 10 1 1 8 2 2 7 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 8 9 9 7 10 10 5 7 7 6 8 8 124.2914 117.5598 118.1489 124.2914 117.5597 118.1489 124.7064 113.2454 122.0482 124.7064 113.2454 122.0482 120.2138 126.1258 113.6604 120.2138 126.1258 113.6604 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 11 11 6 6 11 11 5 5 12 12 1 1 9 9 1 1 8 8 2 2 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 10 12 3 7 3 7 4 8 4 8 2 10 2 10 3 5 3 5 4 6 4 -0.0364 179.9865 179.9781 0.0009 -180.0195 0.0481 -0.0341 180.0336 180.0455 -0.0049 0.0225 -180.0279 -0.0096 179.9883 179.9862 -0.0159 0.0464 -180.0259 180.0501 -0.0222 -0.0263 180.0276 -180.0245 -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 0 361.86393999999996 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.690629 0.000000 3.233653 5.489773 0.000000 5.489768 3.233643 5.332725 0.000000 4.338421 4.895586 2.234611 3.525269 0.000000 4.895586 4.338417 3.525269 2.234611 1.394041 0.000000 2.094911 3.053051 2.436745 3.614527 2.450904 2.805358 0.000000 3.053047 2.094910 3.614528 2.436744 2.805359 2.450904 1.336481 0.000000 3.021497 4.462070 1.212892 4.128976 1.411191 2.462431 1.491735 2.475732 0.000000 4.462069 3.021493 4.128977 1.212892 2.462431 1.411190 2.475732 1.491737 2.921084 0.000000 5.146198 5.919724 2.482223 4.304629 1.026761 2.070626 3.403026 3.831493 2.124830 3.360042 0.000000 5.919724 5.146193 4.304629 2.482223 2.070626 1.026761 3.831493 3.403026 3.360043 2.124829 2.319340 0.000000 0.6136645 0.4319844 0.2535206 -10.04325 -9.99479 -9.99418 -1.02437 -1.00593 -0.95895 -0.80600 -0.79036 -0.69490 -0.67873 -0.61373 -0.61028 -0.56883 -0.51593 -0.50342 -0.45115 -0.41618 -0.39341 -0.39007 -0.37666 -0.36211 -0.35336 -0.30658 -0.27062 -0.26379 -0.25510 -0.24354 -0.23931 -0.22734 -0.20973 -0.12045 -0.10506 -0.05363 -0.03860 0.01125 0.02885 0.03241 0.03503 0.04445 0.04582 0.05449 0.06163 0.07300 0.11250 0.11406 0.15560 0.19239 0.20947 0.25009 0.25239 0.27924 0.28770 0.31800 0.32467 0.33063 0.35182 0.38421 0.39495 0.40339 0.41599 0.45074 0.45836 0.48287 0.50884 0.54059 0.54906 0.57443 0.60966 0.63477 0.69469 0.69728 0.70263 0.75704 0.76206 0.76390 0.77348 0.78794 0.82457 0.82753 0.88465 0.88639 1.00113 1.00837 1.01709 1.06976 1.16230 1.23420 1.31903 1.42446 1.62935 1.76146 12.37825 14.17688 22.23702 22.49030 22.49694 22.70799 31.35519 31.45449 41.52223 41.57694 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 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 -18.76280 -18.76279 -14.10037 -14.10033 -10.04328 -10.04325 -9.99479 -9.99418 -1.02437 -1.00593 -0.95895 -0.80600 -0.79036 -0.69490 -0.67873 -0.61373 -0.61028 -0.56883 -0.51593 -0.50342 -0.45115 -0.41618 -0.39341 -0.39007 -0.37666 -0.36211 -0.35336 -0.30658 -0.27062 -0.26379 -0.25510 -0.24354 -0.23931 -0.22734 -0.20973 -0.12045 -0.10506 -0.05363 -0.03860 0.01125 0.02885 0.03241 0.03503 0.04445 0.04582 0.05449 0.06163 0.07300 0.11250 0.11406 0.15560 0.19239 0.20947 0.25009 0.25239 0.27924 0.28770 0.31800 0.32467 0.33063 0.35182 0.38421 0.39495 0.40339 0.41599 0.45074 0.45836 0.48287 0.50884 0.54059 0.54906 0.57443 0.60966 0.63477 0.69469 0.69728 0.70263 0.75704 0.76206 0.76390 0.77348 0.78794 0.82457 0.82753 0.88465 0.88639 1.00113 1.00837 1.01709 1.06976 1.16230 1.23420 1.31903 1.42446 1.62935 1.76146 12.37825 14.17688 22.23702 22.49030 22.49694 22.70799 31.35519 31.45449 41.52223 41.57694 -0.00001 0.00004 -0.00010 0.00001 0.00002 -0.00013 0.00005 0.00015 0.00528 0.00645 -0.00355 0.09745 0.00130 -0.27809 0.27222 -0.20892 -0.22877 0.02063 -0.00293 -0.10695 0.00012 0.12856 -0.00002 0.02562 0.04628 -0.07754 -0.00015 0.00001 -0.01484 -0.00002 -0.00645 0.01070 0.00000 0.00943 0.00002 -0.00023 -0.11940 -0.14998 0.00022 -0.01707 0.04561 -0.00101 -0.00002 0.00003 0.00257 0.04072 0.00005 0.02840 -0.02634 -0.01640 0.04514 -0.02091 0.04299 -0.00011 -0.00559 0.03760 0.09469 -0.00007 0.06482 0.00046 0.02288 0.07154 0.03622 0.00030 -0.07256 0.11054 0.00000 -0.11771 -0.03138 -0.07215 -0.00003 -0.00011 0.02054 0.02895 0.00003 -0.01388 -0.00200 -0.03642 0.00048 0.00924 0.00034 0.00011 -0.00359 0.00534 -0.00451 -0.00540 -0.03334 0.02815 -0.03846 0.02352 -0.01392 -0.01734 0.08154 0.00343 0.01254 -0.02543 -1.31430 -1.36560 0.02701 0.01165 0.03720 -0.05506 0.02340 0.00147 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-0.02998 0.06052 0.06961 0.09293 -0.13706 -0.08852 -0.17326 0.00014 0.03957 -0.00011 -0.02210 -0.02277 0.03965 -0.00002 -0.00006 0.01117 0.00001 0.04224 -0.01782 -0.00001 0.01158 -0.00002 -0.00006 -0.02199 0.04211 -0.00012 0.11867 0.07115 -0.05438 -0.00009 0.00020 0.07171 -0.00824 -0.00007 -0.06413 -0.03232 -0.06434 -0.06329 0.05643 -0.09666 -0.00011 -0.00689 0.00602 0.10338 0.00020 0.05231 0.00017 0.05778 -0.05978 0.19359 0.00152 -0.09622 -0.02612 0.00035 0.08205 -0.04270 -0.07229 -0.00111 0.00003 -0.12467 -0.07389 -0.00010 0.13420 -0.15737 0.19517 0.01742 0.38068 -0.00176 -0.00057 -0.57090 -0.32883 0.02944 0.35509 -0.47772 -0.23270 0.26941 -0.33829 0.71312 -0.45122 0.46288 -0.23189 0.02725 0.07613 0.05105 0.00628 0.00277 -0.00530 -0.00862 0.00401 -0.00616 0.00636 -0.00030 -0.00419 0.00064 -0.00015 0.00039 0.00137 0.00118 0.00053 0.00101 0.00006 0.01022 -0.03695 -0.00741 -0.00573 0.00936 -0.00572 0.00621 0.03202 0.04197 -0.05376 -0.04351 -0.13429 0.00010 0.06068 -0.00013 -0.01236 -0.04025 0.05620 0.00001 0.00005 0.03069 0.00002 0.04591 -0.03680 0.00009 0.00080 0.00006 -0.00025 -0.09112 0.17070 -0.00068 1.13759 0.54641 -0.50822 -0.00075 0.00168 0.64588 -0.11947 -0.00068 -0.59721 -0.38355 -1.20037 0.13575 -0.00023 -0.64759 0.02241 0.86670 -0.35238 0.38469 0.00126 -0.18205 -0.00244 -0.03465 -0.52337 0.11663 0.00155 -0.07936 0.47421 0.00166 0.25289 -0.43814 0.27289 0.13957 0.00127 -0.36669 -0.40915 0.00176 -0.90803 -0.05048 0.26035 -0.11414 -2.38777 -0.00101 -0.00124 1.93453 0.98693 -0.49358 0.04408 0.13473 -0.71609 0.10153 -0.02513 0.69633 0.24286 0.95114 1.41443 -0.05967 0.10883 -0.29825 0.11029 -0.04215 0.05469 0.02032 0.01147 -0.02102 -0.08020 -0.00288 -0.02661 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.03738 0.96863 0.97167 0.80344 1.04761 0.64618 0.41661 0.81897 0.00623 0.01600 0.02165 1.03738 0.96863 0.97166 0.80345 1.04761 0.64617 0.41662 0.81897 0.00623 0.01600 0.02165 1.13244 0.85922 0.97114 0.84628 1.06368 1.29825 1.05000 0.18753 0.43494 0.36684 1.13244 0.85922 0.97114 0.84628 1.06368 1.29825 1.05000 0.18753 0.43494 0.36684 1.15920 0.83112 0.83337 0.71366 0.86694 1.00124 1.21481 0.06992 0.18458 0.46207 1.15920 0.83112 0.83337 0.71366 0.86694 1.00124 1.21481 0.06992 0.18458 0.46207 1.17449 0.81390 0.74040 0.71882 0.91592 0.83368 0.80969 -0.03364 0.10535 0.27007 1.17449 0.81390 0.74040 0.71882 0.91592 0.83368 0.80969 -0.03364 0.10535 0.27007 1.17442 0.81411 0.79250 0.13301 0.88127 0.86169 0.79538 0.08739 0.01481 0.14289 1.17442 0.81411 0.79250 0.13301 0.88127 0.86169 0.79538 0.08739 0.01482 0.14289 0.48129 0.17097 0.48129 0.17097 0.0000 2.2124 -0.0009 2.2124 -104.3619 -63.8009 -86.3932 -0.0004 0.0108 -0.0020 -19.5099 21.0511 -1.5412 -0.0004 0.0108 -0.0020 -0.0025 219.1242 0.0181 -0.0016 40.6263 -0.0022 -0.0011 69.6341 -0.0113 -0.0250 -1813.0772 -1535.7214 -119.4969 -0.0031 -0.1404 0.0023 -0.0769 -0.2576 -0.0711 -481.5287 -290.9671 -336.8782 -0.0190 -0.0025 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 361.86393999999996 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.795777 0.000000 3.220954 5.587668 0.000000 5.587668 3.220954 5.492285 0.000000 4.337819 4.912890 2.304708 3.606822 0.000000 4.912890 4.337819 3.606822 2.304708 1.401509 0.000000 2.122310 3.120676 2.467038 3.695971 2.424674 2.794950 0.000000 3.120676 2.122309 3.695971 2.467038 2.794950 2.424674 1.379012 0.000000 3.045382 4.534047 1.263053 4.233382 1.394266 2.471855 1.501566 2.520697 0.000000 4.534047 3.045382 4.233382 1.263053 2.471855 1.394266 2.520697 1.501566 2.972573 0.000000 5.127351 5.933091 2.519483 4.386656 1.022667 2.082392 3.366308 3.817030 2.082108 3.363670 0.000000 5.933091 5.127351 4.386656 2.519483 2.082392 1.022667 3.817030 3.366308 3.363670 2.082108 2.347831 0.000000 0.6161819 0.4087544 0.2457392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 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= 1953 NPrTT= 9777 LenC2= 1905 LenP2D= 7162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -435.634074629002 -435.554081474498 0.079993154504 -435.818189194841 -0.264107720343 -435.844145794572 -0.025956599731 -435.873485382729 -0.029339588157 -435.876456884866 -0.002971502138 -435.877381375837 -0.000924490971 -435.877485916914 -0.000104541077 -435.877496436911 -0.000010519997 -435.877499317785 -0.000002880874 -435.877499478016 -0.000000160232 -435.877499478288 -0.000000000271 -435.877499478317 -0.000000000029 -435.877499478326 -0.000000000009 -435.877499478 14 4.186649778475e+02 -1.909241412074e+03 6.054429882155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064272. IVT= 53554 IEndB= 53554 NGot= 939524096 MDV= 923387587 LenX= 923387587 LenY= 923375910 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.52293722e-06 8.70413943e-01 -3.53801032e-04 1 2 3 4 5 6 7 8 9 10 11 12 53 53 8 8 7 7 6 6 6 6 1 1 -0.008892345 -0.006666328 0.000004611 0.008892142 -0.006666496 -0.000007911 -0.077983715 -0.004960463 0.000033200 0.077984884 -0.004958659 0.000012783 0.003735663 -0.005786308 -0.000024869 -0.003735501 -0.005784900 0.000066876 -0.033776976 0.003785005 -0.000022883 0.033777412 0.003786599 0.000074583 0.056940365 0.020626115 -0.000027493 -0.056941870 0.020624014 -0.000119404 -0.003064415 -0.006999101 0.000004723 0.003064355 -0.006999478 0.000005785 0.077984884 0.024898013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.889833434477 -435.889796470150 0.000036964326 -435.889805065609 -0.000008595459 -435.889892250310 -0.000087184701 -435.889899359749 -0.000007109439 -435.889899845712 -0.000000485963 -435.889899877295 -0.000000031583 -435.889899877429 -0.000000000134 -435.889899877586 -0.000000000157 -435.889899877593 -0.000000000006 -435.889899878 10 4.181593918871e+02 -1.897559318122e+03 5.998857535816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064272. IVT= 53554 IEndB= 53554 NGot= 939524096 MDV= 923387587 LenX= 923387587 LenY= 923375910 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= 5671 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 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 -18.766442 -18.766438 -14.113945 -14.113909 -10.048297 -10.048268 -10.001059 -10.000656 -1.016747 -0.980267 -0.949522 -0.808925 -0.795270 -0.691384 -0.678104 -0.617137 -0.614209 -0.581957 -0.508598 -0.506227 -0.452451 -0.411445 -0.390813 -0.385486 -0.374225 -0.359578 -0.350270 -0.297664 -0.267031 -0.263091 -0.255607 -0.240492 -0.238072 -0.227120 -0.220661 -0.127284 -0.109082 -0.062645 -0.050204 0.009902 0.016821 0.031494 0.032228 0.035538 0.038253 0.055629 0.061221 0.071620 0.099059 0.109067 0.150044 0.183995 0.204633 0.244965 0.250399 0.270399 0.281174 0.317234 0.326143 0.330963 0.346093 0.385431 0.395535 0.398672 0.404637 0.448792 0.454290 0.458826 0.472585 0.498060 0.503091 0.572637 0.620123 0.629436 0.693961 0.696302 0.700237 0.751173 0.762513 0.762579 0.769250 0.786718 0.817104 0.822505 0.871252 0.886051 0.982297 0.992506 1.010370 1.063031 1.137147 1.244804 1.293561 1.404082 1.631202 1.738960 12.347215 13.963675 22.231346 22.469288 22.487602 22.674820 31.347760 31.434645 41.516396 41.563567 29.116925 29.117700 22.046807 22.044655 15.955900 15.959133 15.957236 15.956412 2.095486 2.530384 2.545980 2.272370 1.512031 0.898461 0.947603 1.461164 1.365251 1.630529 1.566834 1.580390 1.297863 1.272610 2.487775 1.512104 2.121921 1.177628 1.275315 1.743337 0.631166 0.610415 1.767187 2.369212 0.825246 1.163196 2.263473 1.719734 1.204379 1.460871 2.229416 1.207272 2.264703 0.315986 2.220577 0.173390 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.03782 0.96610 0.96351 0.80461 1.04681 0.64467 0.42824 0.82056 0.00703 0.01559 0.02158 1.03782 0.96610 0.96350 0.80462 1.04681 0.64466 0.42825 0.82056 0.00703 0.01560 0.02158 1.13255 0.85913 0.97616 0.86728 1.01884 1.29718 1.05226 0.20539 0.45015 0.38251 1.13255 0.85913 0.97616 0.86728 1.01884 1.29718 1.05226 0.20539 0.45015 0.38251 1.15918 0.83114 0.83337 0.70481 0.86442 1.01134 1.21280 0.06653 0.17987 0.45386 1.15918 0.83114 0.83337 0.70481 0.86442 1.01134 1.21280 0.06653 0.17987 0.45386 1.17457 0.81393 0.74261 0.72730 0.89657 0.82345 0.79656 -0.02446 0.10826 0.27341 1.17457 0.81393 0.74261 0.72730 0.89657 0.82345 0.79656 -0.02446 0.10825 0.27341 1.17447 0.81417 0.79052 0.16129 0.87177 0.85539 0.78469 0.06755 0.03134 0.15497 1.17447 0.81417 0.79052 0.16129 0.87177 0.85539 0.78469 0.06755 0.03134 0.15497 0.48204 0.16432 0.48204 0.16432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O N N C C C C H H 0.243478 0.243478 -0.241438 -0.241437 -0.317329 -0.317329 -0.332196 -0.332196 0.293841 0.293841 0.353643 0.353643 0.00000 -8.09055839e-06 9.69340307e-01 -1.49572108e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.4638 -0.0004 2.4638 -105.6462 -63.6905 -86.7808 -0.0004 0.0028 -0.0002 -20.2737 21.6820 -1.4083 -0.0004 0.0028 -0.0002 -0.0024 218.7312 -0.0089 -0.0017 37.8664 -0.0053 -0.0010 69.4849 0.0112 -0.0041 -1915.8594 -1533.2443 -120.3054 -0.0039 0.0198 0.0016 0.0667 -0.0144 0.0779 -488.5518 -306.5682 -335.3281 0.0088 0.0041 0.0006 0 -435.8898999 4.08E-9 2.826E-4 -15.0730068,16.120022,-1.0470152,-0.0002974,0.0021186,-0.000129 C01 [X(C4H2I2N2O2)] -0.0000081 0.9693403 -0.0001496 @ 0.000114605 0.000113655 0.000002168 -0.000114619 0.000113633 -0.000000879 -0.000264652 -0.000157412 -0.000051282 0.000264545 -0.000157417 -0.000047309 -0.000721789 0.000455766 -0.000040640 0.000721766 0.000455778 -0.000021707 -0.000394428 -0.000132718 -0.000036019 0.000394441 -0.000132631 -0.000036365 0.000586669 -0.000059581 0.000124376 -0.000586553 -0.000059624 0.000110917 -0.000001933 -0.000219722 -0.000002032 0.000001949 -0.000219725 -0.000001227 361.86393999999996 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000248193 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2I2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.86393999999996 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32033.inp" -scrdir="/scratch/" chk=000248193-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 000248193 1 2 3 4 5 6 7 8 9 10 11 12 127 127 16 16 14 14 12 12 12 12 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 2 2 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| 0.000721 0.000282 0.002788 0.001216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.974471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.6242492371 106 238 106 35 35 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 0 361.86393999999996 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.795777 0.000000 3.220954 5.587668 0.000000 5.587669 3.220955 5.492285 0.000000 4.337819 4.912890 2.304708 3.606823 0.000000 4.912890 4.337819 3.606823 2.304708 1.401510 0.000000 2.122310 3.120676 2.467038 3.695971 2.424674 2.794950 0.000000 3.120676 2.122309 3.695971 2.467038 2.794950 2.424675 1.379012 0.000000 3.045383 4.534046 1.263054 4.233382 1.394265 2.471855 1.501566 2.520697 0.000000 4.534047 3.045383 4.233382 1.263053 2.471855 1.394266 2.520697 1.501566 2.972573 0.000000 5.127350 5.933090 2.519483 4.386656 1.022667 2.082392 3.366307 3.817030 2.082107 3.363669 0.000000 5.933092 5.127351 4.386657 2.519483 2.082393 1.022668 3.817030 3.366309 3.363670 2.082108 2.347831 0.000000 C4H2I2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 361.86393999999996 AuxInfo=1/0/N:7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.1,10.1/rA:12IIO1O1NNC3C3C3C3HH/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;s5;s6;/rC:;;;;;;;;;;;; 0.6161819 0.4087544 0.2457392 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= 1953 NPrTT= 9777 LenC2= 1905 LenP2D= 7162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 1.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -435.634288103590 -435.504207679054 0.130080424536 -435.833783624040 -0.329575944986 -435.855636787941 -0.021853163900 -435.885265129380 -0.029628341439 -435.888928806402 -0.003663677022 -435.889769813886 -0.000841007484 -435.889864709030 -0.000094895144 -435.889890785742 -0.000026076711 -435.889899685470 -0.000008899728 -435.889899878657 -0.000000193187 -435.889899878360 0.000000000297 -435.889899879444 -0.000000001084 -435.889899879457 -0.000000000013 -435.889899879 14 4.181593903949e+02 -1.897559269262e+03 5.998857297505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064440. IVT= 53722 IEndB= 53722 NGot= 939524096 MDV= 923387419 LenX= 923387419 LenY= 923375742 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523866 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17042242. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 6.37D-15 2.56D-09 XBig12= 5.81D+02 1.69D+01. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.37D-15 2.56D-09 XBig12= 2.56D+02 4.28D+00. 36 vectors produced by pass 2 Test12= 6.37D-15 2.56D-09 XBig12= 2.78D+00 5.23D-01. 36 vectors produced by pass 3 Test12= 6.37D-15 2.56D-09 XBig12= 3.77D-03 1.17D-02. 35 vectors produced by pass 4 Test12= 6.37D-15 2.56D-09 XBig12= 1.60D-06 2.30D-04. 13 vectors produced by pass 5 Test12= 6.37D-15 2.56D-09 XBig12= 4.62D-10 5.13D-06. 2 vectors produced by pass 6 Test12= 6.37D-15 2.56D-09 XBig12= 9.79D-14 6.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 195 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.617 -0.008 138.947 0.007 0.015 36.167 397.104 0.000 268.391 0.002 0.025 50.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.500S 2018-01-27T21:40:51.000+01:00 -18.76644 -18.76644 -14.11394 -14.11391 -10.04830 -10.04827 -10.00106 -10.00066 -1.01675 -0.98027 -0.94952 -0.80893 -0.79527 -0.69138 -0.67810 -0.61714 -0.61421 -0.58196 -0.50860 -0.50623 -0.45245 -0.41145 -0.39081 -0.38549 -0.37422 -0.35958 -0.35027 -0.29766 -0.26703 -0.26309 -0.25561 -0.24049 -0.23807 -0.22712 -0.22066 -0.12728 -0.10908 -0.06265 -0.05020 0.00990 0.01682 0.03149 0.03223 0.03554 0.03825 0.05563 0.06122 0.07162 0.09906 0.10907 0.15004 0.18399 0.20463 0.24496 0.25040 0.27040 0.28117 0.31723 0.32614 0.33096 0.34609 0.38543 0.39553 0.39867 0.40464 0.44879 0.45429 0.45883 0.47258 0.49806 0.50309 0.57264 0.62012 0.62944 0.69396 0.69630 0.70024 0.75117 0.76251 0.76258 0.76925 0.78672 0.81710 0.82251 0.87125 0.88605 0.98230 0.99251 1.01037 1.06303 1.13715 1.24480 1.29356 1.40408 1.63120 1.73896 12.34721 13.96368 22.23135 22.46929 22.48760 22.67482 31.34776 31.43464 41.51640 41.56357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O N N C C C C H H 0.243478 0.243478 -0.241438 -0.241438 -0.317328 -0.317329 -0.332196 -0.332196 0.293841 0.293841 0.353643 0.353643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I I O O N N C C C C 0.243478 0.243478 -0.241438 -0.241438 0.036315 0.036314 -0.332196 -0.332196 0.293841 0.293841 0.00000 -3.35921192e-06 9.69339571e-01 1.49720724e-04 1.60617245e+02 -8.39326735e-03 1.38946680e+02 7.28431432e-03 1.48599983e-02 3.61674243e+01 -0.0008 -0.0007 -0.0007 3.4179 7.4048 8.0065 45.8446 91.4850 98.5356 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 45.8259 91.4834 98.5356 167.4743 209.2683 210.3027 234.5217 247.8907 313.9468 419.2365 475.2022 483.8208 533.5094 553.0011 660.9940 684.9878 708.8979 819.9799 852.4277 1008.5561 1099.3107 1252.4475 1308.1791 1381.0810 1455.5528 1506.5846 1610.6797 1624.3641 3545.4340 3554.7206 13.7788 10.0759 85.0988 20.1864 9.6695 7.2811 16.4095 17.7717 1.3880 11.1379 3.4365 12.8980 5.9212 1.2334 10.0305 7.8535 11.3797 9.1526 10.0812 6.1365 3.4195 4.2888 10.3526 1.4259 1.9361 11.8245 5.2926 7.5229 1.0797 1.0799 0.0170 0.0497 0.4868 0.3336 0.2495 0.1897 0.5318 0.6434 0.0806 1.1534 0.4572 1.7789 0.9930 0.2222 2.5821 2.1711 3.3694 3.6258 4.3160 3.6777 2.4347 3.9637 10.4384 1.6024 2.4167 15.8133 8.0898 11.6950 7.9964 8.0395 0.0000 12.6001 0.3875 1.7765 0.0000 9.5771 0.5588 0.5237 0.0000 21.7677 0.0001 14.6658 2.6417 209.9249 7.6334 89.8983 0.0000 17.8123 41.4622 181.2078 102.4219 14.6887 20.9330 0.1008 16.5386 113.7332 586.0505 61.2216 14.6771 166.7473 53 53 8 8 7 7 6 6 6 6 1 1 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.51 0.00 0.00 0.51 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.40 0.00 0.00 0.40 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.42 0.00 0.00 0.42 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 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