Gaussian 09 GINC-KIMIK2132 CBGUSER 000088613 EM64L-G09RevD.01 16-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 120.06569999999999 0 1 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20048.inp" -scrdir="/scratch/" chk=000088613.chk nprocshared=8 mem=31GB #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 000088613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 6 8 6 8 13 8 16 17 6 7 9 10 11 12 14 15 1.23 1.2294 1.393 1.3997 1.0147 1.3846 1.0145 1.0145 1.5033 1.4985 1.3424 1.0948 1.0958 1.0949 1.0858 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 8 8 8 16 6 6 7 1 1 3 5 5 5 10 10 11 2 2 3 5 5 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 13 13 16 17 17 7 9 9 3 5 5 10 11 12 11 12 12 3 4 4 14 15 15 124.894 119.5538 115.5522 121.8021 121.125 117.0729 121.5612 117.0987 121.34 124.0103 121.4635 114.5262 110.6925 111.9218 110.6874 107.1549 109.0837 107.1521 125.4899 122.8799 111.6301 120.8427 122.9197 116.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 8 8 13 13 6 6 13 13 16 16 17 17 7 7 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 1 5 1 5 2 4 2 4 2 3 2 3 1 3 1 3 10 11 12 10 11 12 14 15 14 15 -0.0012 -179.9848 179.9966 0.013 0.0006 179.9836 -179.9973 -0.0143 -179.9969 0.0195 -0.0072 -179.9907 -179.9657 0.0184 0.0159 179.9999 60.5202 179.9843 -60.5586 -119.4606 0.0036 119.4607 -179.9924 0.0133 -0.0108 179.9948 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 76 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2382 LenP2D= 8653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.61D-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 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.00786 0.01283 0.01344 0.01695 0.01739 0.01784 0.01800 0.01895 0.01895 0.02851 0.02851 0.07057 0.07289 0.11261 0.16000 0.16000 0.16000 0.16000 0.16029 0.16085 0.16176 0.22551 0.24177 0.25000 0.25000 0.25008 0.25631 0.31126 0.32627 0.34139 0.34236 0.34261 0.35204 0.35421 0.36897 0.44950 0.45224 0.45270 0.46734 0.46882 0.49006 0.58573 0.87197 0.91901 RFO step: Lambda=-2.05499761D-06. 1 2 3 0.00287242 0.00000767 0.00000000 0.00000374 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.37442 2.36661 2.67903 2.70462 1.93112 2.64238 1.92397 1.92330 2.87679 2.87414 2.56930 2.09544 2.08369 2.09544 2.07001 2.07024 2.21635 2.02531 2.04153 2.18195 2.02822 2.07302 2.10863 2.03737 2.13718 2.15751 2.14478 1.98089 1.95536 1.92689 1.95537 1.86598 1.88983 1.86597 2.18937 2.13923 1.95458 2.12687 2.09128 2.06503 0.00107 3.14053 -3.14037 -0.00091 -0.00037 -3.14106 3.14107 0.00037 -3.14101 -0.00029 0.00038 3.14111 3.14066 0.00119 -0.00093 -3.14041 1.06396 3.14156 -1.06404 -2.07763 -0.00003 2.07755 -3.14151 0.00001 0.00008 -3.14159 -0.00035 0.00007 0.00001 -0.00044 -0.00021 0.00012 0.00001 -0.00012 0.00019 0.00003 0.00026 -0.00010 -0.00012 -0.00010 -0.00009 -0.00007 0.00012 0.00005 -0.00017 -0.00008 0.00009 -0.00001 0.00016 0.00006 -0.00023 -0.00026 -0.00022 0.00047 -0.00001 0.00014 0.00000 -0.00008 0.00002 -0.00008 0.00001 -0.00022 0.00021 -0.00006 -0.00002 0.00008 -0.00005 0.00006 -0.00006 0.00005 0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00005 -0.00005 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00012 -0.00004 0.00005 0.00015 -0.00006 0.00023 0.00013 -0.00007 0.00043 0.00021 -0.00003 0.00008 -0.00003 0.00008 0.00014 0.00000 -0.00006 0.00016 -0.00011 -0.00014 0.00059 -0.00045 0.00028 -0.00001 -0.00028 -0.00022 -0.00017 0.00039 0.00005 0.00005 0.00005 -0.00011 0.00005 -0.00011 0.00001 0.00029 -0.00030 -0.00003 0.00055 -0.00051 -0.00013 0.00015 -0.00016 0.00013 0.00006 -0.00008 0.00008 -0.00006 -0.00008 0.00006 -0.00006 0.00007 0.00015 -0.00013 0.00015 -0.00013 0.00007 -0.00001 -0.00008 0.00006 -0.00001 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00013 0.00014 -0.00009 -0.00111 -0.00031 -0.00019 -0.00021 -0.00011 -0.00026 -0.00030 0.00050 -0.00041 -0.00027 -0.00041 -0.00048 -0.00019 0.00063 0.00003 -0.00066 -0.00021 -0.00050 0.00071 -0.00001 0.00029 -0.00028 -0.00046 -0.00043 0.00091 -0.00010 0.00067 -0.00010 -0.00028 0.00010 -0.00031 0.00003 -0.00138 0.00135 -0.00026 -0.00111 0.00137 -0.00325 0.00358 -0.00371 0.00313 0.00093 -0.00122 0.00139 -0.00076 -0.00126 0.00081 -0.00096 0.00112 0.00346 -0.00332 0.00343 -0.00335 -0.00017 -0.00014 -0.00015 -0.00013 -0.00011 -0.00012 -0.00022 -0.00003 -0.00025 -0.00006 -0.00025 0.00010 -0.00004 -0.00096 -0.00037 0.00004 -0.00008 -0.00018 0.00017 -0.00010 0.00047 -0.00033 -0.00030 -0.00033 -0.00035 -0.00019 0.00057 0.00020 -0.00077 -0.00035 0.00009 0.00026 0.00027 0.00028 -0.00056 -0.00069 -0.00061 0.00129 -0.00005 0.00072 -0.00005 -0.00039 0.00016 -0.00042 0.00004 -0.00109 0.00104 -0.00030 -0.00056 0.00086 -0.00339 0.00374 -0.00386 0.00326 0.00099 -0.00130 0.00146 -0.00082 -0.00134 0.00087 -0.00102 0.00119 0.00361 -0.00345 0.00358 -0.00348 -0.00010 -0.00015 -0.00023 -0.00007 -0.00012 -0.00020 -0.00023 -0.00003 -0.00026 -0.00006 2.37417 2.36671 2.67899 2.70366 1.93075 2.64242 1.92389 1.92313 2.87697 2.87404 2.56977 2.09510 2.08339 2.09511 2.06966 2.07005 2.21692 2.02551 2.04076 2.18160 2.02831 2.07328 2.10891 2.03765 2.13662 2.15682 2.14417 1.98218 1.95530 1.92761 1.95532 1.86559 1.88999 1.86555 2.18941 2.13815 1.95562 2.12657 2.09072 2.06589 -0.00232 -3.13892 3.13896 0.00235 0.00062 3.14082 -3.14065 -0.00045 3.14083 0.00058 -0.00064 -3.14089 -3.13891 -0.00227 0.00265 3.13929 1.06386 3.14141 -1.06427 -2.07770 -0.00015 2.07735 3.14145 -0.00002 -0.00018 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000134 0.008906 0.002868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.346714e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 6 8 6 8 13 8 16 17 6 7 9 10 11 12 14 15 1.2565 1.2524 1.4177 1.4312 1.0219 1.3983 1.0181 1.0178 1.5223 1.5209 1.3596 1.1089 1.1026 1.1089 1.0954 1.0955 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A19 A20 A21 A22 A23 A24 6 6 8 8 8 16 6 6 7 1 1 3 5 5 5 10 10 11 2 2 3 5 5 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 13 13 16 17 17 7 9 9 3 5 5 10 11 12 11 12 12 3 4 4 14 15 15 126.9873 116.0417 116.971 125.0164 116.2083 118.7753 120.8158 116.7328 122.4514 123.6162 122.8869 113.4968 112.0336 110.4027 112.0344 106.9129 108.2793 106.9124 125.4417 122.569 111.9893 121.8606 119.8218 118.3176 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 13 13 6 6 13 13 16 16 17 17 7 7 9 9 6 6 6 9 9 9 6 6 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 1 5 1 5 2 4 2 4 2 3 2 3 1 3 1 3 10 11 12 10 11 12 14 15 14 0.0614 -180.0609 180.0703 -0.052 -0.0213 180.0302 -180.0302 0.0213 180.0332 -0.0166 0.0219 -180.0279 -180.0533 0.068 -0.0534 180.0679 60.9606 179.9979 -60.9651 -119.0392 -0.002 119.0351 180.0046 0.0003 0.0044 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.784119 0.000000 2.317427 2.338532 0.000000 4.233707 2.297130 2.303311 0.000000 2.388152 4.391021 2.437026 4.709859 0.000000 1.230050 2.913813 1.393042 3.637509 1.503301 0.000000 3.740794 5.161638 2.865922 4.788541 1.498521 2.619862 0.000000 2.884652 1.229393 1.399732 1.384620 3.777429 2.476029 4.249703 0.000000 2.760663 5.289248 3.649062 5.951593 1.342359 2.429056 2.477898 4.891977 0.000000 4.076970 5.122724 2.850101 4.492342 2.145571 2.922185 1.094775 4.128576 3.192656 0.000000 4.546512 6.220250 3.950075 5.871096 2.161592 3.541007 1.095808 5.340130 2.609051 1.762675 0.000000 4.077414 5.123279 2.850322 4.492769 2.145624 2.922437 1.094929 4.128982 3.192716 1.783600 1.762766 0.000000 3.206778 3.190816 1.014737 2.377043 2.563867 2.089191 2.411517 2.052861 3.896919 2.240700 3.495758 2.240611 0.000000 3.846400 6.336379 4.547472 6.825191 2.115512 3.439676 2.700901 5.857871 1.085798 3.453067 2.365369 3.453062 4.623458 0.000000 2.466400 5.222605 4.024924 6.288496 2.135747 2.651407 3.485594 5.079017 1.084780 4.131751 3.693641 4.131824 4.501117 1.843136 0.000000 4.695293 3.206297 2.474446 1.014468 4.655176 3.866230 4.414343 2.103993 5.971475 4.031466 5.447833 4.031679 2.108808 6.731452 6.472057 0.000000 4.968089 2.581636 3.253861 1.014470 5.684270 4.526696 5.802997 2.097254 6.894945 5.484806 6.884944 5.485334 3.391486 7.798618 7.160816 1.730628 0.000000 3.3035467 1.0113857 0.7781475 -10.01231 -9.92852 -9.91484 -9.90447 -0.99051 -0.96222 -0.87785 -0.83081 -0.75067 -0.64585 -0.63536 -0.54909 -0.54217 -0.51213 -0.47097 -0.44538 -0.42208 -0.39943 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13249 0.85917 0.97806 0.83982 1.33467 1.05690 1.00021 0.43100 0.19592 0.35124 1.13249 0.85920 0.97723 0.83324 1.27529 1.07846 1.04368 0.39797 0.23133 0.37103 1.15912 0.83111 0.83014 0.70494 0.98240 0.99253 1.17133 0.12541 0.14825 0.50324 1.15909 0.83135 0.82217 0.71979 0.98447 0.95783 1.21509 0.24190 0.16180 0.56630 1.17441 0.81404 0.76386 0.32620 0.91124 0.90177 0.77702 -0.06944 -0.18088 0.23048 1.17448 0.81404 0.79285 0.24224 0.89793 0.86983 0.74880 0.08566 0.05190 0.15570 1.17416 0.81428 0.72366 0.73364 0.94256 0.88443 0.92635 0.28715 0.14113 0.19554 1.17443 0.81441 0.79525 0.08775 0.85435 0.87776 0.78645 0.14913 0.03718 0.14431 1.17443 0.81415 0.75799 0.63579 0.94063 0.97160 0.70793 0.17365 0.23216 0.23570 0.51280 0.25963 0.51118 0.23713 0.51275 0.25977 0.50192 0.18323 0.51878 0.25928 0.51069 0.22133 0.49945 0.20375 0.48721 0.16336 -1.2203 -7.5269 -0.0008 7.6252 -43.9453 -52.7948 -54.9839 -9.3532 -0.0011 -0.0006 6.6294 -2.2202 -4.4092 -9.3532 -0.0011 -0.0006 14.2928 -9.6494 -0.0007 4.0041 -24.2613 0.0069 4.3047 6.2295 -0.0048 0.0014 -1098.6697 -423.2008 -59.6137 -86.7320 0.0108 -33.1642 0.0085 0.0012 0.0049 -267.6434 -253.9777 -82.9703 -0.0124 -0.0029 7.2575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.899477 0.000000 2.358163 2.386531 0.000000 4.333148 2.325714 2.345694 0.000000 2.444073 4.497265 2.459319 4.763206 0.000000 1.256488 3.012449 1.417681 3.712568 1.522334 0.000000 3.805063 5.226116 2.866709 4.781593 1.520929 2.646309 0.000000 2.975961 1.252358 1.431222 1.398285 3.843888 2.549448 4.271034 0.000000 2.820676 5.427241 3.688869 6.030935 1.359614 2.455231 2.526055 4.984796 0.000000 4.161583 5.187883 2.867551 4.481291 2.192754 2.973565 1.108858 4.152189 3.260020 0.000000 4.607027 6.294055 3.955904 5.869066 2.167562 3.562294 1.102641 5.368853 2.637332 1.776732 0.000000 4.161196 5.186625 2.866653 4.479325 2.192764 2.973608 1.108859 4.150896 3.260006 1.797342 1.776727 0.000000 3.228449 3.255478 1.021903 2.448845 2.519031 2.079943 2.334684 2.102225 3.870672 2.188247 3.428333 2.186984 0.000000 3.915644 6.483685 4.603221 6.912160 2.149591 3.481685 2.776472 5.960895 1.095400 3.541955 2.424453 3.541958 4.611856 0.000000 2.458984 5.317712 4.018138 6.333910 2.128423 2.621345 3.520158 5.129879 1.095526 4.183136 3.729788 4.183129 4.443203 1.881110 0.000000 4.830581 3.259919 2.566247 1.018121 4.744649 3.981796 4.439067 2.150710 6.082361 4.047531 5.474086 4.045334 2.238489 6.850336 6.550923 0.000000 5.020545 2.525941 3.271170 1.017769 5.721833 4.569735 5.798009 2.061084 6.954223 5.480976 6.886617 5.478835 3.464043 7.870399 7.176536 1.752153 0.000000 3.1678119 0.9826902 0.7536660 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2375 LenP2D= 8610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.75D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.405200783879 -453.920129775051 0.485071008828 -454.449049927097 -0.528920152046 -454.708693224319 -0.259643297222 -454.714624552119 -0.005931327801 -454.720750774749 -0.006126222630 -454.721435891978 -0.000685117229 -454.721529856270 -0.000093964292 -454.721558914101 -0.000029057831 -454.721561989013 -0.000003074912 -454.721478393763 0.000083595250 -454.721478441444 -0.000000047681 -454.721478538799 -0.000000097355 -454.721478551130 -0.000000012332 -454.721478556487 -0.000000005357 -454.721478557185 -0.000000000698 -454.721478557201 -0.000000000015 -454.721478557213 -0.000000000013 -454.721478557 18 4.531777770370e+02 -1.941875939076e+03 5.950081164158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17078684. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80103526e-01 -2.96131003e+00 -3.18161133e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006735091 0.039387226 -0.000006284 0.013727500 0.033362727 -0.000005485 -0.001733877 -0.010390582 -0.000022255 0.003574802 -0.017550575 -0.000012263 0.001770827 -0.003341443 0.000015423 -0.015765909 -0.021897461 0.000017383 0.000793118 -0.003193557 -0.000089067 0.010392318 -0.012117671 0.000034163 -0.015291002 0.007701609 -0.000012443 0.003650169 -0.006207189 0.006182004 -0.003845988 -0.000036424 -0.000000653 0.003605357 -0.006177719 -0.006101912 -0.007478554 -0.003842678 -0.000002139 -0.006736089 -0.003059311 0.000003418 0.004725241 0.006308582 0.000000866 0.001086203 -0.005199004 0.000000333 0.000790794 0.006253470 -0.000001089 0.039387226 0.009980303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -454.727863328874 -454.727887847453 -0.000024518579 -454.727877850073 0.000009997380 -454.727890414968 -0.000012564895 -454.727843108220 0.000047306748 -454.727842766832 0.000000341388 -454.727843261748 -0.000000494916 -454.727843252482 0.000000009267 -454.727843276585 -0.000000024104 -454.727843277197 -0.000000000611 -454.727843277280 -0.000000000083 -454.727843277294 -0.000000000015 -454.727843277297 -0.000000000003 -454.727843277 13 4.526377900789e+02 -1.927618557194e+03 5.882264040216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17077589. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.743210 -18.738897 -14.051266 -14.032144 -10.044315 -10.016880 -9.937116 -9.922222 -9.911896 -0.975701 -0.949912 -0.866889 -0.827303 -0.745490 -0.645880 -0.628928 -0.546790 -0.531280 -0.513953 -0.467009 -0.443710 -0.413582 -0.397957 -0.392274 -0.370850 -0.358662 -0.356638 -0.346859 -0.329728 -0.251053 -0.239130 -0.237125 -0.230879 -0.199477 -0.087642 -0.011066 0.016245 0.038599 0.066506 0.086376 0.098226 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13255 0.85913 0.98040 0.85221 1.32761 1.03975 1.00140 0.43812 0.20573 0.35970 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0.264129 0.304884 0.350138 0.00000 -5.57871415e-01 -3.00483138e+00 -4.27125084e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4180 -7.6375 -0.0011 7.7680 -43.9457 -52.8597 -55.3935 -9.3296 -0.0047 0.0008 6.7873 -2.1267 -4.6606 -9.3296 -0.0047 0.0008 10.4743 -12.9902 -0.0356 4.1416 -25.6174 -0.0585 4.3206 5.8399 -0.0236 0.0158 -1132.1436 -437.4010 -60.5640 -85.0893 -0.0402 -30.1568 -0.0004 0.0202 -0.0104 -276.0350 -261.4071 -85.9032 0.0392 -0.0142 8.5841 0 -454.7278433 4.63E-9 1.887E-4 5.046169,-1.5811621,-3.4650069,-6.9363453,-0.0035307,0.0005819 C01 [X(C5H8N2O2)] -0.5578714 -3.0048314 -0.0004271 @ -0.000017957 -0.000346901 0.000106085 0.000119997 0.000027589 0.000051573 0.000419833 0.000323794 0.000092683 0.000396214 0.000106069 0.000024603 0.000190791 0.000035442 0.000071913 0.000090054 0.000024814 -0.000261290 -0.000144626 -0.000008966 0.000009537 -0.000757696 -0.000344834 -0.000115169 -0.000423370 0.000187691 0.000009223 -0.000091318 0.000036254 -0.000060035 0.000143890 -0.000068231 -0.000001089 -0.000095598 0.000034045 0.000056056 0.000156368 0.000173947 0.000014362 0.000111316 -0.000024429 -0.000008934 0.000044370 -0.000077266 0.000001675 -0.000036693 -0.000000729 0.000006494 -0.000105576 -0.000078290 0.000002311 120.06569999999999 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000088613 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30778.inp" -scrdir="/scratch/" chk=000088613-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 000088613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000758 0.000189 0.006220 0.001977 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.203044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.0265569828 106 248 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.899476 0.000000 2.358163 2.386531 0.000000 4.333147 2.325713 2.345693 0.000000 2.444073 4.497265 2.459319 4.763206 0.000000 1.256488 3.012449 1.417681 3.712567 1.522335 0.000000 3.805063 5.226116 2.866709 4.781593 1.520928 2.646309 0.000000 2.975960 1.252357 1.431222 1.398286 3.843888 2.549448 4.271034 0.000000 2.820676 5.427241 3.688869 6.030935 1.359614 2.455231 2.526054 4.984796 0.000000 4.161583 5.187883 2.867552 4.481291 2.192753 2.973565 1.108858 4.152189 3.260019 0.000000 4.607027 6.294055 3.955905 5.869066 2.167562 3.562294 1.102641 5.368853 2.637332 1.776732 0.000000 4.161195 5.186624 2.866653 4.479325 2.192763 2.973608 1.108859 4.150895 3.260006 1.797343 1.776727 0.000000 3.228449 3.255478 1.021902 2.448844 2.519031 2.079943 2.334685 2.102225 3.870672 2.188248 3.428334 2.186984 0.000000 3.915644 6.483685 4.603221 6.912160 2.149591 3.481685 2.776472 5.960894 1.095399 3.541955 2.424453 3.541958 4.611856 0.000000 2.458984 5.317711 4.018138 6.333909 2.128423 2.621345 3.520157 5.129878 1.095526 4.183136 3.729788 4.183129 4.443203 1.881110 0.000000 4.830581 3.259919 2.566248 1.018121 4.744650 3.981797 4.439067 2.150711 6.082362 4.047532 5.474087 4.045334 2.238489 6.850336 6.550923 0.000000 5.020545 2.525941 3.271170 1.017769 5.721832 4.569735 5.798008 2.061084 6.954223 5.480975 6.886617 5.478835 3.464042 7.870399 7.176535 1.752152 0.000000 C5H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,7,5,6,8,4,3,1,2/CRV:1.3,3.3,4.3,5.3,8.1,9.1/rA:17O1O1NNC3C3CC3C3HHHHHHHH/rB:;;;;s1s3s5;s5;s2s3s4;s5;s7;s7;s7;s3;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 3.1678127 0.9826903 0.7536661 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= 2485 NPrTT= 12774 LenC2= 2375 LenP2D= 8610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.75D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.414003324837 -453.911088762925 0.502914561912 -454.440951293080 -0.529862530155 -454.716675202869 -0.275723909789 -454.721768984497 -0.005093781629 -454.726965947425 -0.005196962928 -454.727739321718 -0.000773374293 -454.727826725228 -0.000087403510 -454.727864952450 -0.000038227221 -454.727867916115 -0.000002963666 -454.727836697683 0.000031218432 -454.727836685659 0.000000012024 -454.727836828968 -0.000000143308 -454.727836831789 -0.000000002821 -454.727836847938 -0.000000016149 -454.727836848636 -0.000000000698 -454.727836848643 -0.000000000007 -454.727836848658 -0.000000000016 -454.727836849 18 4.526378392846e+02 -1.927618713997e+03 5.882264808807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17077553. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17070458. 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. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.70D+02 9.81D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 7.81D+01 1.83D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 2.13D-01 6.67D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.26D-04 1.67D-03. 31 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.04D-08 2.03D-05. 3 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.16D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 2.87D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.957 -9.517 83.835 -0.005 0.004 37.244 169.524 -21.534 178.758 -0.020 0.032 54.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT313.400S 2017-06-16T01:49:50.000+02:00 -18.74321 -18.73889 -14.05127 -14.03214 -10.04431 -10.01688 -9.93711 -9.92222 -9.91190 -0.97570 -0.94991 -0.86689 -0.82730 -0.74549 -0.64588 -0.62893 -0.54679 -0.53128 -0.51395 -0.46701 -0.44371 -0.41358 -0.39796 -0.39227 -0.37085 -0.35866 -0.35664 -0.34686 -0.32973 -0.25105 -0.23913 -0.23712 -0.23088 -0.19948 -0.08764 -0.01107 0.01624 0.03860 0.06651 0.08638 0.09823 0.11276 0.12234 0.13185 0.14308 0.15393 0.17866 0.20120 0.21972 0.22201 0.24128 0.25781 0.26760 0.27664 0.28998 0.31641 0.32354 0.32790 0.33325 0.36713 0.39030 0.41321 0.42674 0.43117 0.46563 0.47506 0.50443 0.50670 0.53090 0.54013 0.56137 0.59248 0.61003 0.70138 0.76574 0.77632 0.77800 0.78592 0.80606 0.81905 0.88817 0.89166 0.91882 0.95108 0.98631 1.00872 1.03611 1.04300 1.07627 1.10025 1.19025 1.22698 1.27077 1.31022 1.36303 1.65621 1.68830 22.31356 22.38138 22.53541 22.59852 22.68005 31.42513 31.46338 41.53620 41.55117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.196576 -0.214273 -0.458713 -0.658654 0.352532 0.169378 -0.823795 0.291667 -0.629036 0.227948 0.251774 0.227839 0.314416 0.226337 0.264135 0.304884 0.350138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.196576 -0.214273 -0.144297 -0.003632 0.352532 0.169378 -0.116234 0.291667 -0.138564 0.00000 4.99078845e-01 3.01515454e+00 -4.27487221e-04 1.06956949e+02 -9.51743459e+00 8.38352301e+01 -5.10874877e-03 4.20002004e-03 3.72435145e+01 -44.3805 -1.7112 0.0007 0.0008 0.0009 9.6236 12.2606 48.9534 108.6232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.2520 48.8572 108.6185 145.3637 229.6025 266.3155 309.4614 357.3650 383.1604 389.4638 438.7086 532.2266 541.4898 613.2727 614.6723 642.3475 726.0111 794.5848 871.8278 896.3379 955.8747 998.3627 999.1355 1047.1713 1048.9037 1149.5871 1264.1419 1297.9366 1389.3748 1413.6931 1442.3177 1480.8095 1483.8172 1611.9882 1618.0155 1659.9699 1700.4107 2955.8982 3029.2426 3087.6361 3102.8078 3215.3568 3527.2874 3536.2239 3687.6812 4.4713 3.8295 3.6538 4.5077 1.0360 5.7190 1.2468 3.1149 3.4743 4.8854 3.7128 1.1446 3.4367 3.9382 1.1675 1.5535 6.7930 2.2466 5.1421 3.4550 2.1819 1.3111 1.3728 1.5078 2.0374 3.0118 2.7424 4.1499 1.1786 1.2334 1.9722 1.0452 1.1035 1.5343 2.6714 4.9126 6.4728 1.0392 1.0983 1.0954 1.0619 1.1155 1.0605 1.0608 1.1040 0.0052 0.0054 0.0254 0.0561 0.0322 0.2390 0.0703 0.2344 0.3005 0.4366 0.4210 0.1910 0.5937 0.8727 0.2599 0.3777 2.1096 0.8357 2.3028 1.6355 1.1746 0.7700 0.8074 0.9742 1.3207 2.3451 2.5821 4.1190 1.3405 1.4523 2.4173 1.3504 1.4314 2.3490 4.1206 7.9756 11.0268 5.3498 5.9382 6.1526 6.0236 6.7950 7.7739 7.8156 8.8457 7.5425 3.4001 0.0027 3.9100 1.4331 0.3217 48.6727 2.5784 0.1477 4.7811 2.8705 280.0637 16.5400 4.9634 71.4201 8.3455 36.6278 26.4288 12.0154 0.5080 17.8810 59.5377 14.7797 4.9141 15.0856 199.5343 140.9266 85.1649 21.1984 16.6934 742.5254 17.5319 13.0213 55.7112 60.9386 21.3363 328.0852 24.5651 23.1249 21.3388 7.5722 3.6556 27.4143 26.0560 34.9476 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.23 0.00 0.00 0.33 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.06 0.16 0.00 0.00 0.19 0.02 0.06 0.16 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.78 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.33 0.05 -0.16 0.32 0.00 0.00 0.20 -0.05 0.16 0.32 0.00 0.00 -0.19 0.00 0.00 -0.41 0.00 0.00 -0.47 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.37 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.09 0.13 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