Gaussian 09 GINC-KIMIK2077 CBGUSER 000092127 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.93536999999998 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11122.inp" -scrdir="/scratch/" chk=000092127.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092127 1 2 3 4 5 6 7 8 9 10 11 12 13 127 16 16 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 5 5 6 6 6 4 12 5 13 5 6 7 8 9 10 11 2.1547 1.4293 0.9725 1.4236 0.9724 1.5269 1.5293 1.0962 1.0943 1.095 1.0953 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.3857 107.021 108.2086 108.5692 107.3242 110.8543 110.3959 111.3528 108.8834 108.566 107.6177 111.1186 111.0309 109.5239 111.0069 109.231 107.7244 110.4563 110.3022 108.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 7 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 11 -58.1685 -178.5562 60.9698 -179.9838 58.9126 -59.5482 62.3161 -178.1558 -55.9926 -178.7335 -59.2054 62.9578 -54.8615 64.6666 -173.1702 -60.7755 177.9048 58.5505 -179.5082 59.1721 -60.1822 57.1691 -64.1506 176.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1225 NPrTT= 5910 LenC2= 1216 LenP2D= 4680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 5.54D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00279 0.00442 0.00985 0.04737 0.05256 0.05424 0.05639 0.06105 0.06317 0.07409 0.11404 0.12417 0.13231 0.15716 0.16028 0.16712 0.16964 0.18713 0.19174 0.22314 0.23042 0.30746 0.30922 0.34090 0.34203 0.34361 0.34382 0.35513 0.42121 0.44190 0.52868 0.53805 RFO step: Lambda=-1.68114796D-07. 1 2 3 0.00206102 0.00001124 0.00000000 0.00001033 0.00000055 0.00000055 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 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 4.18057 2.76129 1.87871 2.78753 1.86764 2.91923 2.88198 2.09858 2.09611 2.09771 2.08034 2.07912 1.85762 1.92845 1.90712 1.88167 1.93031 1.93206 1.88244 1.93051 1.81773 1.93772 1.93681 1.93146 1.91877 1.91937 1.96450 1.82523 1.83010 1.95587 1.93917 1.94241 -0.86470 -2.96559 1.20493 -2.97515 1.22885 -0.91141 0.98157 3.06501 -1.09451 3.05132 -1.14842 0.97524 -1.11766 0.96578 3.08944 -1.22776 3.00388 0.81873 2.97029 0.91875 -1.26641 0.88478 -1.16676 2.93127 0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00000 -0.00010 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 0.00002 0.00007 -0.00005 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00025 0.00005 0.00012 -0.00005 0.00014 0.00033 -0.00025 0.00010 -0.00001 -0.00003 0.00004 -0.00008 -0.00028 -0.00026 -0.00022 0.00011 0.00011 0.00080 -0.00076 -0.00004 -0.00020 -0.00043 0.00005 0.00060 0.00001 -0.00004 0.00010 -0.00033 -0.00057 -0.00020 0.00065 0.00028 -0.00435 -0.00526 -0.00535 0.00757 0.00719 0.00750 0.00205 0.00173 0.00209 0.00254 0.00222 0.00258 0.00250 0.00218 0.00254 -0.00029 0.00021 -0.00051 -0.00056 -0.00006 -0.00078 -0.00011 0.00038 -0.00034 0.00036 -0.00002 -0.00016 0.00015 -0.00010 -0.00029 -0.00023 -0.00005 -0.00006 -0.00005 -0.00009 0.00001 0.00009 -0.00022 -0.00007 -0.00025 0.00017 -0.00017 0.00006 0.00025 -0.00010 0.00004 0.00022 -0.00032 -0.00002 0.00016 -0.00013 0.00006 0.00008 0.00029 -0.00021 -0.00009 -0.00110 -0.00072 -0.00097 0.00219 0.00261 0.00221 0.00145 0.00128 0.00126 0.00101 0.00084 0.00082 0.00125 0.00108 0.00107 -0.00060 -0.00078 -0.00072 -0.00027 -0.00045 -0.00039 -0.00039 -0.00058 -0.00052 0.00062 0.00003 -0.00004 0.00009 0.00004 0.00005 -0.00049 0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00019 -0.00048 -0.00029 -0.00013 0.00027 0.00064 -0.00070 0.00022 -0.00030 -0.00039 0.00027 0.00029 -0.00001 0.00013 -0.00003 -0.00027 -0.00049 0.00009 0.00044 0.00019 -0.00545 -0.00598 -0.00632 0.00976 0.00979 0.00971 0.00350 0.00301 0.00335 0.00354 0.00305 0.00340 0.00375 0.00326 0.00360 -0.00089 -0.00058 -0.00123 -0.00083 -0.00052 -0.00117 -0.00051 -0.00020 -0.00085 4.18119 2.76132 1.87867 2.78762 1.86768 2.91927 2.88150 2.09863 2.09604 2.09763 2.08029 2.07905 1.85744 1.92797 1.90684 1.88154 1.93059 1.93270 1.88174 1.93072 1.81743 1.93734 1.93708 1.93175 1.91876 1.91950 1.96447 1.82495 1.82961 1.95596 1.93961 1.94260 -0.87015 -2.97157 1.19861 -2.96539 1.23864 -0.90170 0.98507 3.06803 -1.09116 3.05486 -1.14537 0.97863 -1.11391 0.96904 3.09304 -1.22865 3.00330 0.81749 2.96947 0.91823 -1.26758 0.88427 -1.16696 2.93042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000030 0.007709 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.584603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 5 5 6 6 6 4 12 5 13 5 6 7 8 9 10 11 2.2123 1.4612 0.9942 1.4751 0.9883 1.5448 1.5251 1.1105 1.1092 1.1101 1.1009 1.1002 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 106.434 110.4918 109.2702 107.8118 110.5988 110.6988 107.8556 110.61 104.148 111.0234 110.9709 110.6645 109.9376 109.9718 112.5577 104.5779 104.8569 112.063 111.1063 111.2919 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 7 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 -49.5436 -169.9156 69.0376 -170.4637 70.4079 -52.2199 56.24 175.6124 -62.7108 174.8279 -65.7997 55.8771 -64.0374 55.335 177.0119 -70.3455 172.1096 46.9096 170.1852 52.6403 -72.5597 50.6943 -66.8507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.93536999999998 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.289576 0.000000 5.450230 2.807876 0.000000 3.056858 1.429281 2.401075 0.000000 4.463023 2.395470 1.423593 1.526932 0.000000 2.154743 2.402886 3.757314 1.529331 2.516544 0.000000 3.186959 2.043954 2.625357 1.096248 2.167949 2.182085 0.000000 4.793626 3.355930 2.053294 2.175536 1.094264 2.769477 2.550511 0.000000 4.803534 2.633648 2.041864 2.174985 1.094987 2.798527 3.079731 1.788097 0.000000 2.719806 3.357359 4.060938 2.170117 2.760232 1.095306 2.554204 2.561411 3.152215 0.000000 2.698688 2.651733 4.077043 2.168875 2.766353 1.096245 3.086396 3.118075 2.599790 1.773328 0.000000 4.146526 0.972485 2.399005 1.954281 2.524280 3.243956 2.280617 3.539502 2.849804 4.089333 3.535666 0.000000 6.291629 3.676335 0.972387 3.238685 1.944883 4.450761 3.520915 2.274707 2.265005 4.632492 4.648985 3.273520 0.000000 7.7328434 0.6640682 0.6329795 -0.97189 -0.94223 -0.73012 -0.66101 -0.59335 -0.54637 -0.49237 -0.47517 -0.42968 -0.40181 -0.37616 -0.37069 -0.32241 -0.30774 -0.28196 -0.23873 -0.22572 -0.22094 -0.21330 -0.06035 0.01934 0.03946 0.04553 0.05713 0.07885 0.11818 0.12265 0.12598 0.13823 0.14244 0.17918 0.18457 0.19432 0.22632 0.27058 0.29047 0.29360 0.34410 0.37687 0.38023 0.40386 0.41196 0.44496 0.60628 0.65866 0.67011 0.71306 0.73279 0.77335 0.77488 0.81391 0.85144 0.89640 0.92582 0.94847 0.97821 1.02588 1.05487 1.08051 1.13243 1.18252 1.25542 1.64083 1.68264 12.49807 22.43674 22.57040 22.59831 41.47007 41.50728 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 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 -18.77864 -18.75593 -9.96530 -9.95664 -9.94328 -0.97189 -0.94223 -0.73012 -0.66101 -0.59335 -0.54637 -0.49237 -0.47517 -0.42968 -0.40181 -0.37616 -0.37069 -0.32241 -0.30774 -0.28196 -0.23873 -0.22572 -0.22094 -0.21330 -0.06035 0.01934 0.03946 0.04553 0.05713 0.07885 0.11818 0.12265 0.12598 0.13823 0.14244 0.17918 0.18457 0.19432 0.22632 0.27058 0.29047 0.29360 0.34410 0.37687 0.38023 0.40386 0.41196 0.44496 0.60628 0.65866 0.67011 0.71306 0.73279 0.77335 0.77488 0.81391 0.85144 0.89640 0.92582 0.94847 0.97821 1.02588 1.05487 1.08051 1.13243 1.18252 1.25542 1.64083 1.68264 12.49807 22.43674 22.57040 22.59831 41.47007 41.50728 -0.00001 0.00003 -0.00008 -0.00008 0.00022 0.00281 0.00724 0.13445 0.28292 0.38648 0.14542 0.04531 0.03699 -0.07664 -0.04509 -0.00584 -0.04031 -0.09949 -0.02496 0.01498 0.00050 -0.00182 -0.00014 -0.00614 -0.17130 0.02616 -0.00787 -0.03758 -0.03147 -0.01553 0.00094 0.01681 0.06434 0.00133 0.00720 -0.00624 -0.00999 -0.01569 -0.02664 0.00942 -0.01764 -0.00446 -0.02601 -0.01915 0.01609 0.11274 0.08839 0.04901 -0.07794 0.03670 -0.10930 -0.01579 0.01766 0.00122 -0.02771 -0.02522 0.00359 -0.00473 -0.00229 -0.01060 -0.01029 -0.01447 -0.00270 -0.01197 -0.01015 -0.00106 0.06346 0.00073 0.01575 -1.87656 0.02648 0.03760 0.00998 0.00464 -0.00276 0.00023 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-0.33608 -0.22792 0.17766 -0.15709 -0.13023 -0.18801 -0.04774 0.40203 -0.48126 -0.63956 -0.08891 -0.02758 -0.23251 -0.14380 -0.24804 0.43096 -0.11511 -0.09824 -0.08874 -1.64413 -0.03543 -1.44744 0.05695 -0.07571 0.15662 -0.02316 -0.04891 0.19211 0.35705 -0.36090 -0.06345 0.20515 -0.23628 -0.06464 0.01804 -0.02744 -0.03570 -0.00111 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.03402 0.95310 0.79348 1.00642 1.03520 0.43772 0.74650 0.80963 0.03277 0.03371 0.03601 1.13229 0.85953 0.94292 0.90524 1.17902 1.01500 1.27169 0.38538 0.25396 0.47807 1.13227 0.85957 0.94003 0.90048 0.97293 1.20224 1.29504 0.19766 0.45165 0.49942 1.17440 0.81413 0.74947 0.49297 0.88318 0.75502 0.93101 0.03244 0.01763 0.13823 1.17434 0.81422 0.74906 0.58763 0.80544 0.88565 0.93064 0.06434 0.16152 0.18222 1.17436 0.81422 0.71682 0.84510 0.77492 0.91110 0.94422 0.12596 0.22249 0.27835 0.51843 0.23691 0.52183 0.28919 0.51917 0.26692 0.51065 0.21492 0.50875 0.19666 0.49031 0.14224 0.49537 0.14462 3.5984 2.7621 0.4037 4.5541 -49.4479 -49.7439 -52.3986 2.0651 2.8260 2.1345 1.0822 0.7862 -1.8684 2.0651 2.8260 2.1345 158.3932 -2.5960 13.3018 48.2939 2.3318 7.5972 41.7837 0.9287 1.1960 -2.5318 -1355.9629 -183.0909 -111.9582 58.8998 1.4854 -21.7692 -4.0010 -38.1524 -0.4741 -282.4586 -280.1252 -54.5107 5.1633 -12.6909 -2.8806 0 0 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.486217 0.000000 5.499733 2.730610 0.000000 3.131853 1.461210 2.382488 0.000000 4.539300 2.451817 1.475097 1.544789 0.000000 2.212262 2.413367 3.757771 1.525081 2.525406 0.000000 3.194865 2.123723 2.623599 1.110521 2.161401 2.179785 0.000000 4.820038 3.418094 2.140148 2.196838 1.109212 2.832931 2.475886 0.000000 4.889053 2.730997 2.140143 2.188172 1.110061 2.741753 3.087757 1.817609 0.000000 2.707764 3.388072 4.108374 2.190680 2.741010 1.100871 2.591165 2.602174 3.002814 0.000000 2.711597 2.578076 4.134000 2.178256 2.887934 1.100221 3.093043 3.364284 2.667357 1.817148 0.000000 4.391472 0.994170 2.218623 1.986322 2.510779 3.259356 2.414763 3.528210 2.876692 4.123407 3.463937 0.000000 6.397700 3.586304 0.988313 3.266523 2.042887 4.521074 3.567245 2.492034 2.382612 4.768760 4.785151 3.030595 0.000000 7.2682222 0.6377274 0.6104279 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= 75 75 75 75 75 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1225 NPrTT= 5910 LenC2= 1215 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 5.89D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -279.907503900093 -279.915248376492 -0.007744476399 -280.031171781257 -0.115923404764 -280.032176140942 -0.001004359686 -280.033633110710 -0.001456969768 -280.033740681151 -0.000107570441 -280.033746582019 -0.000005900868 -280.033746722074 -0.000000140055 -280.033746742928 -0.000000020854 -280.033746744536 -0.000000001608 -280.033746744607 -0.000000000070 -280.033746744620 -0.000000000014 -280.033746745 12 2.711606200316e+02 -1.109399203924e+03 3.293525202683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993666. IVT= 36351 IEndB= 36351 NGot= 402653184 MDV= 398554159 LenX= 398554159 LenY= 398548093 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.41570032e+00 1.08667892e+00 1.58811526e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 53 8 8 6 6 6 1 1 1 1 1 1 1 -0.011103800 -0.001269089 -0.002505591 -0.015120227 -0.013790640 0.016554989 0.009223806 -0.024503534 -0.017972303 0.001303240 0.006563540 0.002318976 -0.009551587 0.018095489 0.004067071 0.015113765 0.001514875 0.001935050 0.000735120 0.008531542 -0.010660168 -0.005199175 0.012930187 -0.001868520 -0.008864077 0.002751704 0.011643511 -0.003832434 0.002860063 -0.004916847 -0.002584118 -0.003228265 0.004089951 0.013549167 -0.010669275 -0.003570634 0.016330320 0.000213404 0.000884513 0.024503534 0.009893452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -280.041996112456 -280.042018235648 -0.000022123193 -280.042018462560 -0.000000226911 -280.042018488068 -0.000000025509 -280.042018533376 -0.000000045308 -280.042018533598 -0.000000000222 -280.042018533618 -0.000000000020 -280.042018533623 -0.000000000004 -280.042018533619 0.000000000003 -280.042018534 9 2.708030783655e+02 -1.103386972423e+03 3.265914967289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4993666. IVT= 36351 IEndB= 36351 NGot= 402653184 MDV= 398554159 LenX= 398554159 LenY= 398548093 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= 2850 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 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 -18.786887 -18.757378 -9.969094 -9.967555 -9.948139 -0.956788 -0.925161 -0.728113 -0.658640 -0.594078 -0.541050 -0.486651 -0.469417 -0.427146 -0.394073 -0.372991 -0.368615 -0.317777 -0.305971 -0.284483 -0.247211 -0.224764 -0.221562 -0.214393 -0.071027 0.011641 0.040319 0.043269 0.056563 0.074717 0.098821 0.113101 0.118072 0.135812 0.137122 0.167584 0.171682 0.192722 0.221712 0.271113 0.287169 0.290270 0.336918 0.362482 0.368012 0.398248 0.403742 0.438985 0.612396 0.653257 0.667214 0.726804 0.739414 0.769101 0.780541 0.797599 0.844076 0.891311 0.917659 0.955470 0.976302 1.002333 1.062018 1.076216 1.112407 1.164276 1.238762 1.599212 1.656337 12.333445 22.424368 22.552967 22.591636 41.446573 41.497672 29.119332 29.118529 15.960038 15.959465 15.958069 2.461465 2.608707 1.500619 1.231376 1.040523 1.419880 1.473511 1.419985 1.367372 1.178029 1.480787 1.300482 1.699749 1.449764 2.103975 2.198488 1.622861 0.566678 1.161858 1.195668 1.444918 0.283224 0.424402 0.481489 1.635175 1.776138 1.338084 1.199250 1.471126 1.171839 1.233239 1.260320 1.339078 1.732592 1.802151 1.297542 1.301196 1.901354 2.023204 1.629171 1.550064 2.506128 2.153446 2.492783 2.383590 2.058944 2.263012 2.340314 1.842710 1.473802 2.223043 3.095126 2.903837 2.900316 2.920038 2.566230 2.505108 2.761248 2.680877 2.635290 2.650272 2.948859 4.665164 4.815441 2.759459 57.402277 57.388391 57.374152 105.852652 105.851033 2.708030783655D+02 PT419S 2017-06-20T05:27:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O C C C H H H H H H H 0.081451 -0.423101 -0.451275 0.011501 -0.355070 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H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.03531 0.95091 0.78421 1.02910 1.01380 0.44725 0.79355 0.78903 0.03081 0.03638 0.03611 1.13236 0.85947 0.94593 0.92059 1.14311 1.01848 1.27528 0.36852 0.28678 0.48913 1.13234 0.85954 0.94179 0.91526 0.97489 1.18026 1.28403 0.22408 0.46105 0.50265 1.17445 0.81414 0.74806 0.50521 0.87416 0.74313 0.92847 0.01261 0.01359 0.14898 1.17444 0.81424 0.74679 0.61049 0.78649 0.85957 0.93099 0.07294 0.14745 0.19287 1.17442 0.81422 0.72154 0.83435 0.76230 0.91370 0.92551 0.13863 0.23045 0.27058 0.51185 0.24924 0.51340 0.28712 0.51184 0.27869 0.50832 0.21930 0.50564 0.19551 0.47733 0.15649 0.48528 0.15325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O C C C H H H H H H H 0.053525 -0.439634 -0.475900 0.037215 -0.336272 -0.785691 0.238910 0.199483 0.209474 0.272389 0.298856 0.366180 0.361465 0.00000 1.57108100e+00 1.11213553e+00 3.01303163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9933 2.8268 0.7658 4.9521 -48.6253 -50.7955 -52.3557 0.9389 2.7477 1.6749 1.9669 -0.2033 -1.7635 0.9389 2.7477 1.6749 168.0677 -7.2179 22.0956 50.4942 -3.2998 10.2173 41.9612 -1.3902 4.8970 -2.9619 -1392.4682 -189.5304 -126.6064 60.2383 -14.9394 1.6804 -2.1754 -63.4345 2.1507 -297.0707 -287.5944 -58.0345 5.8874 -21.4120 6.5515 0 -280.0420185 1.624E-9 5.651E-5 1.4623152,-0.1511852,-1.31113,0.6980379,2.0428553,1.245234 C01 [X(C3H7I1O2)] 1.571081 1.1121355 0.3013032 @ -0.000059884 -0.000028983 -0.000001607 0.000063292 0.000013614 0.000076510 0.000028424 -0.000023727 -0.000102143 -0.000141821 0.000056753 -0.000004636 -0.000024018 0.000090487 0.000074388 0.000202701 -0.000007246 0.000024036 0.000058649 -0.000001211 0.000004348 -0.000001419 -0.000031722 -0.000006882 0.000024541 -0.000016015 -0.000035954 -0.000039095 -0.000031669 0.000016807 -0.000034036 -0.000036382 -0.000014368 -0.000052822 0.000006228 -0.000052126 -0.000024513 0.000009872 0.000021628 194.93536999999998 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000092127 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.93536999999998 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11604.inp" -scrdir="/scratch/" chk=000092127-Freq.chk nprocshared=4 mem=3GB #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 000092127 1 2 3 4 5 6 7 8 9 10 11 12 13 127 16 16 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 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 (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| 0.000246 0.000076 0.050497 0.015919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.530070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 225.9503985607 75 167 75 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.486217 0.000000 5.499732 2.730610 0.000000 3.131853 1.461210 2.382487 0.000000 4.539300 2.451817 1.475097 1.544789 0.000000 2.212261 2.413367 3.757770 1.525081 2.525406 0.000000 3.194864 2.123724 2.623600 1.110522 2.161402 2.179785 0.000000 4.820038 3.418093 2.140147 2.196838 1.109212 2.832931 2.475886 0.000000 4.889052 2.730996 2.140143 2.188171 1.110061 2.741753 3.087757 1.817608 0.000000 2.707764 3.388071 4.108374 2.190680 2.741010 1.100872 2.591165 2.602173 3.002814 0.000000 2.711597 2.578076 4.134000 2.178256 2.887934 1.100221 3.093043 3.364284 2.667356 1.817148 0.000000 4.391472 0.994170 2.218623 1.986322 2.510780 3.259356 2.414764 3.528210 2.876691 4.123407 3.463937 0.000000 6.397699 3.586304 0.988313 3.266522 2.042887 4.521074 3.567246 2.492034 2.382611 4.768760 4.785151 3.030594 0.000000 C3H7IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 194.93536999999998 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13IOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 7.2682243 0.6377274 0.6104280 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= 1225 NPrTT= 5910 LenC2= 1215 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 75 RedAO= T EigKep= 5.89D-03 NBF= 75 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 75 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= 75 75 75 75 75 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -279.925846782501 -279.927629316951 -0.001782534450 -280.039133682208 -0.111504365257 -280.040299121207 -0.001165438999 -280.041844677351 -0.001545556143 -280.041998639029 -0.000153961679 -280.042006286354 -0.000007647324 -280.042006453493 -0.000000167139 -280.042006479739 -0.000000026246 -280.042006481789 -0.000000002050 -280.042006481833 -0.000000000044 -280.042006481843 -0.000000000010 -280.042006482 12 2.708030259016e+02 -1.103386822956e+03 3.265913920122e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4993790. IVT= 36475 IEndB= 36475 NGot= 402653184 MDV= 398554035 LenX= 398554035 LenY= 398547969 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= 2850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652975 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=4969661. 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= 2850 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 2.91D-15 2.38D-09 XBig12= 1.15D+02 5.82D+00. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.91D-15 2.38D-09 XBig12= 1.43D+01 1.42D+00. 39 vectors produced by pass 2 Test12= 2.91D-15 2.38D-09 XBig12= 3.91D-02 3.75D-02. 39 vectors produced by pass 3 Test12= 2.91D-15 2.38D-09 XBig12= 1.76D-05 8.04D-04. 19 vectors produced by pass 4 Test12= 2.91D-15 2.38D-09 XBig12= 1.35D-09 5.15D-06. 3 vectors produced by pass 5 Test12= 2.91D-15 2.38D-09 XBig12= 5.02D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.957 9.209 46.874 -5.826 -3.297 38.566 141.104 21.626 76.199 -14.060 -6.413 61.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT163.500S 2017-06-20T05:29:00.000+02:00 -18.78689 -18.75737 -9.96909 -9.96756 -9.94815 -0.95679 -0.92516 -0.72812 -0.65865 -0.59408 -0.54105 -0.48665 -0.46942 -0.42715 -0.39408 -0.37299 -0.36862 -0.31778 -0.30598 -0.28448 -0.24721 -0.22477 -0.22156 -0.21440 -0.07103 0.01164 0.04032 0.04326 0.05656 0.07471 0.09882 0.11310 0.11807 0.13581 0.13712 0.16758 0.17168 0.19272 0.22171 0.27112 0.28717 0.29028 0.33692 0.36249 0.36802 0.39825 0.40373 0.43898 0.61239 0.65326 0.66722 0.72683 0.73940 0.76911 0.78052 0.79761 0.84407 0.89131 0.91766 0.95547 0.97630 1.00233 1.06201 1.07622 1.11240 1.16428 1.23876 1.59921 1.65634 12.33343 22.42437 22.55296 22.59163 41.44657 41.49768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O C C C H H H H H H H 0.053524 -0.439641 -0.475926 0.037148 -0.336229 -0.785632 0.238933 0.199489 0.209455 0.272385 0.298848 0.366177 0.361468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 I O O C C C 0.053524 -0.073464 -0.114457 0.276081 0.072716 -0.214399 0.00000 -1.57693985e+00 -1.13808098e+00 1.19749672e-01 9.29572733e+01 9.20891367e+00 4.68740397e+01 -5.82639519e+00 -3.29728034e+00 3.85656514e+01 -19.1354 0.0005 0.0006 0.0007 7.0408 10.1633 66.3477 99.6607 147.8687 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 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 66.3228 99.6498 147.8621 213.6526 246.4021 308.6861 433.8655 468.8709 510.3308 594.2267 799.1411 860.9353 966.3865 1004.3603 1027.5942 1054.0485 1147.1573 1173.4600 1212.1824 1226.4113 1259.8440 1330.3331 1378.7356 1393.7554 1424.3236 1458.9403 2957.4372 2975.9208 3024.6155 3058.7723 3147.3517 3524.2212 3597.3665 5.2274 4.2330 3.5266 4.6082 1.0990 3.7559 2.4634 1.2297 2.4440 4.7759 1.9920 2.0507 7.5084 2.0728 1.7183 2.5978 1.2173 1.1437 1.1591 1.2594 1.1141 1.2644 1.3625 1.4493 1.1752 1.0806 1.0547 1.0846 1.1083 1.0562 1.1095 1.0648 1.0670 0.0135 0.0248 0.0454 0.1239 0.0393 0.2109 0.2732 0.1593 0.3750 0.9936 0.7495 0.8956 4.1314 1.2319 1.0690 1.7005 0.9438 0.9279 1.0035 1.1160 1.0418 1.3185 1.5260 1.6588 1.4046 1.3552 5.4351 5.6595 5.9736 5.8224 6.4753 7.7918 8.1353 1.0238 4.4768 7.2989 4.4439 154.3685 6.3442 15.1665 123.0294 87.9129 29.7131 3.1579 16.1159 46.0148 42.9972 20.6817 88.0971 5.2851 17.1025 3.2163 27.7986 46.3329 28.4063 4.4369 4.6938 9.0344 5.2516 50.2882 22.0488 67.4340 15.3421 5.4439 21.4195 10.5914 53 8 8 6 6 6 1 1 1 1 1 1 1 -0.01 0.03 0.04 0.15 -0.07 -0.27 -0.05 0.10 0.24 0.00 -0.12 -0.17 -0.03 0.00 0.04 0.00 -0.17 -0.22 -0.09 -0.21 -0.19 -0.21 0.01 0.03 0.14 0.00 0.07 0.06 -0.12 -0.39 -0.07 -0.34 -0.21 0.10 -0.08 -0.13 -0.04 0.17 0.38 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