Gaussian 09 GINC-KIMIK2067 CBGUSER 000268859 EM64L-G09RevD.01 1-Mar-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 116.0803 0 1 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31913.inp" -scrdir="/scratch/" chk=000268859.chk nprocshared=4 mem=3GB #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 000268859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 3 3 3 4 5 5 6 7 8 8 8 2 5 10 7 6 14 15 9 6 8 7 9 11 12 13 1.3438 1.4079 1.0109 1.3765 1.4062 1.0153 1.0138 1.1569 1.4093 1.472 1.4464 1.4151 1.0994 1.1044 1.1019 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 2 2 5 1 6 6 14 1 1 6 3 3 5 2 2 6 5 5 5 11 11 12 1 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 5 10 10 7 14 15 15 6 8 8 5 7 7 6 9 9 11 12 13 12 13 13 112.7049 120.6085 126.683 106.2437 113.9323 113.9177 110.7127 105.7135 123.7926 130.4938 127.3683 126.8723 105.4476 109.8892 122.9774 127.1332 113.0961 110.729 111.5339 106.4877 107.3019 107.3823 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 A23 A24 4 4 9 9 7 7 14 14 -1 -2 178.9354 estimate D2E/DX2|estimate D2E/DX2 179.7905 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 5 10 2 2 10 10 1 1 14 14 15 15 1 1 8 8 1 1 1 6 6 6 3 3 5 5 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 2 2 5 5 5 5 7 7 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 6 8 6 8 6 9 5 7 5 7 3 7 3 7 11 12 13 11 12 13 2 9 2 9 -0.3241 -179.6812 0.1821 -179.7066 179.492 -0.3966 0.3366 -179.7954 -165.4803 21.8824 -37.1544 150.2083 -173.8622 0.0323 6.0162 179.9107 17.8414 137.2666 -103.2135 -162.0176 -42.5925 76.9274 173.7055 -6.1557 -0.2291 179.9098 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 75 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2132 LenP2D= 8028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.65D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00242 0.00595 0.01498 0.01651 0.01724 0.01878 0.03895 0.05182 0.07294 0.07352 0.07805 0.09374 0.14912 0.15718 0.15986 0.16055 0.16105 0.16163 0.21194 0.25026 0.25605 0.25809 0.31385 0.33221 0.33584 0.33844 0.35103 0.36830 0.40664 0.43668 0.44161 0.45169 0.45552 0.46290 0.47630 0.49948 0.52923 1.05677 RFO step: Lambda=-1.09993870D-09. 1 2 3 0.00193371 0.00000398 0.00000000 0.00000384 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 2.58970 2.63639 1.92427 2.62101 2.62411 1.91959 1.91673 2.26383 2.66830 2.83447 2.72734 2.68644 2.08702 2.09160 2.09203 2.00685 2.06379 2.21254 1.79517 2.09761 2.11599 2.06958 1.83353 2.16635 2.28330 2.23169 2.21354 1.83796 1.95127 2.13573 2.19618 1.94412 1.94651 1.95160 1.86919 1.87080 1.87736 3.08719 3.14141 -0.00096 -3.14138 0.00105 3.14054 3.14135 -0.00234 0.00050 3.14136 3.13420 -0.00673 -0.01181 3.13045 3.14150 -0.00064 0.00221 -3.13994 0.05897 2.14635 -2.03391 -3.08530 -0.99792 1.10500 3.14115 0.00031 0.00010 -3.14073 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00020 -0.00018 0.00006 -0.00005 0.00000 0.00001 0.00001 0.00008 0.00000 -0.00007 0.00008 0.00002 0.00017 -0.00005 -0.00008 0.00029 0.00027 0.00096 0.00094 0.00002 0.00003 -0.00016 -0.00014 -0.00452 -0.00433 -0.00431 -0.00432 -0.00413 -0.00411 0.00003 0.00005 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00017 0.00041 0.00031 0.00030 0.00020 -0.00006 0.00002 -0.00004 0.00004 -0.00056 -0.00053 -0.00053 -0.00059 -0.00055 -0.00055 0.00006 -0.00010 -0.00002 -0.00018 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00024 -0.00021 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00008 -0.00001 -0.00009 0.00005 0.00001 0.00015 -0.00004 0.00009 0.00070 0.00058 0.00126 0.00114 -0.00004 0.00006 -0.00019 -0.00009 -0.00508 -0.00485 -0.00484 -0.00491 -0.00468 -0.00467 0.00009 -0.00005 -0.00001 -0.00015 2.58973 2.63639 1.92427 2.62099 2.62410 1.91959 1.91673 2.26383 2.66828 2.83449 2.72734 2.68645 2.08702 2.09162 2.09201 2.00685 2.06378 2.21255 1.79516 2.09760 2.11599 2.06959 1.83352 2.16630 2.28336 2.23170 2.21352 1.83797 1.95127 2.13573 2.19618 1.94410 1.94675 1.95139 1.86926 1.87074 1.87735 3.08719 3.14141 -0.00088 -3.14139 0.00096 3.14059 3.14136 -0.00219 0.00046 3.14145 3.13490 -0.00615 -0.01055 3.13159 3.14146 -0.00059 0.00201 -3.14003 0.05389 2.14150 -2.03876 -3.09021 -1.00260 1.10033 3.14124 0.00026 0.00009 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.008644 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413654e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 3 4 5 5 6 7 8 8 8 2 5 10 7 6 14 15 9 6 8 7 9 11 12 13 1.3704 1.3951 1.0183 1.387 1.3886 1.0158 1.0143 1.198 1.412 1.4999 1.4432 1.4216 1.1044 1.1068 1.1071 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 5 1 6 6 14 1 1 6 3 3 5 2 2 6 5 5 5 11 11 12 1 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 5 10 10 7 14 15 15 6 8 8 5 7 7 6 9 9 11 12 13 12 13 13 114.9839 118.2467 126.7693 102.8559 120.1843 121.2372 118.5781 105.0535 124.1227 130.8237 127.8663 126.8264 105.3073 111.7994 122.3686 125.832 111.39 111.5268 111.8187 107.0966 107.1892 107.5647 -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 A23 4 9 7 14 -1 176.8831 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 5 10 2 2 10 10 1 1 14 14 15 15 1 1 8 8 1 1 1 6 6 6 3 3 5 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 2 2 5 5 5 5 7 7 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 6 8 6 8 6 9 5 7 5 7 3 7 3 7 11 12 13 11 12 13 2 9 2 -0.0553 -179.988 0.0602 179.9398 179.9862 -0.1342 0.0284 179.9866 179.5765 -0.3855 -0.6767 179.3613 179.9947 -0.0368 0.1265 -179.9051 3.379 122.977 -116.5347 -176.7747 -57.1767 63.3116 179.9745 0.018 0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.343834 0.000000 3.617800 3.666743 0.000000 4.675062 3.523145 3.942665 0.000000 1.407895 2.290984 2.523665 4.793580 0.000000 2.245628 2.311221 1.406195 3.626134 1.409251 0.000000 2.176159 1.376548 2.551546 2.571885 2.272440 1.446419 0.000000 2.540504 3.688211 3.220714 6.193857 1.471977 2.616634 3.725929 0.000000 3.535648 2.453131 3.146749 1.156926 3.652901 2.562368 1.415073 5.074115 0.000000 1.010900 2.052122 4.569986 5.550740 2.168995 3.228877 3.136405 2.860412 4.439169 0.000000 2.712035 4.016825 4.244398 6.924342 2.155203 3.489395 4.377507 1.099362 5.777295 2.637004 0.000000 3.348446 4.357841 3.058286 6.457447 2.130051 2.881453 4.158268 1.104372 5.397285 3.756803 1.765611 0.000000 3.168680 4.259994 3.519091 6.604012 2.138096 3.081368 4.228335 1.101857 5.517889 3.457267 1.772909 1.777860 0.000000 4.267309 4.027184 1.015328 3.387012 3.357843 2.041232 2.724268 4.189594 2.841921 5.262219 5.214344 4.070265 4.404399 0.000000 4.039052 4.332635 1.013758 4.843379 2.757012 2.039850 3.356867 3.017161 4.051452 4.907199 4.105017 2.766765 3.057269 1.669336 0.000000 3.2914619 1.2618048 0.9184349 -9.95765 -9.95451 -9.94243 -9.92331 -0.98863 -0.85787 -0.84830 -0.77559 -0.73513 -0.66134 -0.62636 -0.55906 -0.51024 -0.47635 -0.45989 -0.44105 -0.42529 -0.38989 -0.38301 -0.36737 -0.32930 -0.30780 -0.30194 -0.29696 -0.24672 -0.22931 -0.18705 -0.05764 -0.01370 -0.00451 0.04119 0.04559 0.07789 0.09983 0.10183 0.12717 0.13131 0.14895 0.15492 0.17927 0.18394 0.22501 0.23465 0.25366 0.26606 0.27248 0.27726 0.28293 0.30820 0.33264 0.33771 0.35472 0.38296 0.39219 0.41569 0.42514 0.44341 0.45435 0.45505 0.47225 0.48898 0.52156 0.54436 0.56652 0.59198 0.59816 0.63771 0.65182 0.66370 0.70077 0.75070 0.78403 0.82235 0.87280 0.91811 0.94523 0.95243 1.01219 1.03138 1.04979 1.07522 1.08782 1.10846 1.24005 1.27822 1.38300 1.44751 1.49623 22.30323 22.51603 22.60961 22.65688 22.71783 31.38809 31.47882 31.51543 31.53654 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 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 -14.08911 -14.03761 -14.02214 -14.00750 -9.96023 -9.95765 -9.95451 -9.94243 -9.92331 -0.98863 -0.85787 -0.84830 -0.77559 -0.73513 -0.66134 -0.62636 -0.55906 -0.51024 -0.47635 -0.45989 -0.44105 -0.42529 -0.38989 -0.38301 -0.36737 -0.32930 -0.30780 -0.30194 -0.29696 -0.24672 -0.22931 -0.18705 -0.05764 -0.01370 -0.00451 0.04119 0.04559 0.07789 0.09983 0.10183 0.12717 0.13131 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-0.02544 0.00643 -0.00606 0.00816 0.01074 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15922 0.83108 0.84068 0.71754 0.94513 1.00877 1.13382 0.11443 0.21138 0.42908 1.15996 0.83009 0.90276 0.81204 0.84235 1.09520 0.90832 -0.01675 0.22162 0.27803 1.15921 0.83114 0.83274 0.77372 0.98617 0.93009 1.19717 0.16253 0.17379 0.53837 1.16034 0.82966 0.94454 0.75307 1.07516 0.81623 0.85263 0.15891 0.20028 0.22369 1.17425 0.81428 0.75188 0.26124 0.92447 0.78908 0.88643 -0.10551 -0.04668 0.22693 1.17431 0.81408 0.75627 0.39223 0.91323 0.84524 0.83946 0.05674 0.02400 0.21395 1.17417 0.81421 0.75351 0.32151 0.88538 0.85250 0.91471 -0.01884 0.02377 0.25204 1.17412 0.81439 0.72203 0.70329 0.88352 0.93970 0.93850 0.14205 0.25336 0.22271 1.17451 0.81365 0.78490 0.23911 0.95874 0.81435 0.80674 0.15547 0.23835 0.19234 0.49410 0.17141 0.50955 0.25691 0.50603 0.23962 0.50900 0.24400 0.50048 0.18850 0.50467 0.20090 -7.0634 -1.3089 1.1748 7.2791 -57.4809 -44.9911 -54.8028 -3.4775 -0.7596 -2.9365 -5.0559 7.4339 -2.3779 -3.4775 -0.7596 -2.9365 -62.1571 -5.5397 4.4349 -10.9141 13.3937 1.7673 6.6036 4.7829 8.5852 0.8437 -1279.3567 -356.2331 -65.5545 22.5062 6.1342 -26.3191 -31.7520 0.0866 -18.4622 -224.0070 -195.0138 -90.6824 -5.9519 -4.8317 4.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.370409 0.000000 3.587501 3.680270 0.000000 4.716791 3.580651 3.898999 0.000000 1.395117 2.332250 2.515766 4.823770 0.000000 2.227857 2.343798 1.388617 3.634714 1.412001 0.000000 2.155817 1.386977 2.532530 2.618610 2.269950 1.443244 0.000000 2.558108 3.754441 3.245158 6.244416 1.499939 2.648145 3.752179 0.000000 3.528779 2.460865 3.108063 1.197967 3.651795 2.550708 1.421605 5.099434 0.000000 1.018279 2.058098 4.551713 5.600474 2.164253 3.220641 3.119079 2.877778 4.435850 0.000000 2.689096 4.039819 4.298038 6.975067 2.162835 3.518293 4.383773 1.104406 5.792019 2.593209 0.000000 3.304170 4.396222 3.284253 6.566913 2.166390 3.002202 4.223186 1.106828 5.478402 3.668737 1.778625 0.000000 3.272367 4.378522 3.359671 6.597059 2.170188 3.040682 4.237155 1.107054 5.502408 3.613699 1.779867 1.786112 0.000000 4.304293 4.104793 1.015804 3.360465 3.409132 2.092493 2.778284 4.255186 2.854709 5.308219 5.295549 4.268250 4.345009 0.000000 4.077893 4.442202 1.014289 4.900963 2.792336 2.101867 3.437584 3.023026 4.119600 4.950429 4.125951 2.871870 2.962467 1.745382 0.000000 3.2788377 1.2478968 0.9091143 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 8007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.66D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -412.426350252379 -412.418869600455 0.007480651924 -412.512531567161 -0.093661966706 -412.529152523666 -0.016620956505 -412.556559554387 -0.027407030721 -412.559034208394 -0.002474654007 -412.559388155803 -0.000353947410 -412.559397507693 -0.000009351890 -412.559398559576 -0.000001051883 -412.559349539302 0.000049020275 -412.559349443434 0.000000095867 -412.559349608166 -0.000000164731 -412.559349618374 -0.000000010208 -412.559349627120 -0.000000008746 -412.559349627504 -0.000000000384 -412.559349627536 -0.000000000033 -412.559349627536 0.000000000000 -412.559349627539 -0.000000000003 -412.559349628 18 4.109112145844e+02 -1.769457595675e+03 5.417994579258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782268. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77896895e+00 -5.14958339e-01 4.62219351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.006031725 -0.030575126 -0.001378209 0.026717288 0.021155244 0.001768903 -0.000959045 0.005122779 0.010648919 0.087334232 -0.022186262 -0.001376451 0.010301851 0.009168462 -0.001112448 0.001938583 0.006036244 -0.005358726 -0.018885262 -0.000528322 -0.000466745 -0.012458759 -0.007515125 -0.001571892 -0.081746788 0.022405252 0.001348440 -0.001527990 0.006408069 0.000648268 -0.000840860 0.003465488 -0.000258391 -0.000497809 -0.001196064 -0.000548092 -0.003249692 -0.001770869 0.002982565 0.008933974 -0.003384593 -0.004075348 -0.009028000 -0.006605177 -0.001250795 0.087334232 0.020403332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -412.568173151833 -412.568178651732 -0.000005499899 -412.568178651777 -0.000000000045 -412.568178653048 -0.000000001271 -412.568178653840 -0.000000000792 -412.568178653962 -0.000000000122 -412.568178653968 -0.000000000006 -412.568178653970 -0.000000000002 -412.568178654 8 4.105971155452e+02 -1.764904741576e+03 5.397828290802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782031. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -14.085518 -14.037950 -14.020634 -14.009706 -9.963612 -9.955244 -9.954654 -9.944760 -9.927892 -0.978017 -0.848961 -0.829267 -0.772114 -0.728190 -0.662103 -0.620481 -0.561703 -0.513788 -0.470146 -0.458193 -0.443357 -0.421889 -0.390045 -0.380151 -0.367431 -0.320378 -0.300909 -0.297905 -0.295510 -0.253554 -0.226944 -0.179526 -0.059475 -0.020739 -0.000605 0.039310 0.042968 0.074932 0.095966 0.099609 0.124992 0.127135 0.146378 0.159345 0.165486 0.182672 0.227824 0.229190 0.250013 0.257633 0.275621 0.278977 0.280401 0.307881 0.326817 0.339893 0.353789 0.386076 0.391619 0.407803 0.420343 0.446922 0.447990 0.454163 0.472922 0.488572 0.513975 0.543634 0.554403 0.591229 0.597442 0.631847 0.638571 0.698655 0.718662 0.782758 0.817815 0.829224 0.853090 0.896620 0.939863 0.945680 1.017920 1.037070 1.060469 1.071374 1.109896 1.188481 1.233976 1.283578 1.375540 1.418758 1.490337 22.300965 22.523146 22.599262 22.645707 22.713778 31.398620 31.477073 31.503455 31.526929 22.045378 22.048442 22.047493 22.048122 15.955902 15.956310 15.954078 15.948219 15.956558 1.921915 1.914951 2.215580 1.923573 1.775589 1.592881 1.631702 1.673852 1.331992 1.636633 1.780990 1.548772 1.082922 1.321414 1.112594 1.331797 1.397551 1.415181 1.868256 1.644443 1.952725 1.605075 1.657669 1.987950 1.851194 1.790353 1.295557 1.338279 1.122139 2.011745 1.374905 1.448155 0.980375 1.685269 2.326768 1.291280 1.854545 1.262996 1.235757 1.525738 1.747928 1.804329 1.636562 1.523629 1.504109 1.694787 1.353080 2.133969 2.140836 1.638134 1.798330 2.216460 1.674451 1.553725 2.218673 3.224623 2.032481 2.056902 1.934521 2.690821 1.628291 1.957364 2.016082 1.910093 3.063793 2.244026 2.408429 2.872533 2.807629 3.735330 3.412307 2.969489 3.182665 2.742512 2.527208 3.047982 2.872158 2.832695 2.570472 2.643984 3.768293 3.881955 3.688998 3.977119 57.416683 57.416735 57.393081 57.399060 57.385549 80.090709 80.068782 80.058825 80.049789 4.105971155452D+02 PT936.500S Thu Mar 1 00:59:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C H H H H H H -0.391126 -0.033617 -0.584922 -0.014512 0.323635 -0.029502 0.027056 -0.793670 -0.178163 0.334488 0.233539 0.254348 0.246999 0.311019 0.294428 0.00000 -9.95524 -9.95465 -9.94476 -9.92789 -0.97802 -0.84896 -0.82927 -0.77211 -0.72819 -0.66210 -0.62048 -0.56170 -0.51379 -0.47015 -0.45819 -0.44336 -0.42189 -0.39004 -0.38015 -0.36743 -0.32038 -0.30091 -0.29790 -0.29551 -0.25355 -0.22694 -0.17953 -0.05947 -0.02074 -0.00061 0.03931 0.04297 0.07493 0.09597 0.09961 0.12499 0.12713 0.14638 0.15935 0.16549 0.18267 0.22782 0.22919 0.25001 0.25763 0.27562 0.27898 0.28040 0.30788 0.32682 0.33989 0.35379 0.38608 0.39162 0.40780 0.42034 0.44692 0.44799 0.45416 0.47292 0.48857 0.51398 0.54363 0.55440 0.59123 0.59744 0.63185 0.63857 0.69866 0.71866 0.78276 0.81782 0.82922 0.85309 0.89662 0.93986 0.94568 1.01792 1.03707 1.06047 1.07137 1.10990 1.18848 1.23398 1.28358 1.37554 1.41876 1.49034 22.30097 22.52315 22.59926 22.64571 22.71378 31.39862 31.47707 31.50346 31.52693 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 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 -14.08552 -14.03795 -14.02063 -14.00971 -9.96361 -9.95524 -9.95465 -9.94476 -9.92789 -0.97802 -0.84896 -0.82927 -0.77211 -0.72819 -0.66210 -0.62048 -0.56170 -0.51379 -0.47015 -0.45819 -0.44336 -0.42189 -0.39004 -0.38015 -0.36743 -0.32038 -0.30091 -0.29790 -0.29551 -0.25355 -0.22694 -0.17953 -0.05947 -0.02074 -0.00061 0.03931 0.04297 0.07493 0.09597 0.09961 0.12499 0.12713 0.14638 0.15935 0.16549 0.18267 0.22782 0.22919 0.25001 0.25763 0.27562 0.27898 0.28040 0.30788 0.32682 0.33989 0.35379 0.38608 0.39162 0.40780 0.42034 0.44692 0.44799 0.45416 0.47292 0.48857 0.51398 0.54363 0.55440 0.59123 0.59744 0.63185 0.63857 0.69866 0.71866 0.78276 0.81782 0.82922 0.85309 0.89662 0.93986 0.94568 1.01792 1.03707 1.06047 1.07137 1.10990 1.18848 1.23398 1.28358 1.37554 1.41876 1.49034 22.30097 22.52315 22.59926 22.64571 22.71378 31.39862 31.47707 31.50346 31.52693 0.59301 -0.00038 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.09685 0.02352 0.00976 0.06128 0.04571 0.01907 0.03134 -0.00482 -0.00398 0.01064 -0.00806 -0.01624 0.00001 0.01728 0.00025 -0.00819 0.00000 0.00001 0.00052 -0.00599 0.01655 0.00001 -0.00003 -0.00001 0.00755 -0.00018 0.01876 0.06523 0.01169 0.00061 0.02064 -0.02074 0.01210 0.01982 -0.03602 -0.01522 -0.02346 0.02093 0.00864 -0.00667 0.00522 0.00369 0.01515 0.01379 0.00828 0.00256 0.00009 -0.02519 0.00172 -0.00143 0.02407 0.00249 0.00389 0.00205 0.00106 0.01289 0.00692 0.00113 0.00157 -0.02854 0.00946 0.00048 -0.00477 0.00014 -0.01099 -0.01249 0.02363 -0.04107 -0.00522 -0.00076 -0.01206 -0.00918 0.00180 -0.03261 0.00019 0.00333 -0.01621 0.01392 -0.00183 0.03220 0.11334 -0.05664 0.00729 -0.04330 -0.00585 -0.00750 -0.00056 -0.00436 -0.00483 -1.59810 -0.31790 -0.34333 0.57419 0.44316 -0.00025 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15924 0.83107 0.84028 0.72597 0.94096 1.00513 1.13091 0.13436 0.20558 0.43383 1.16009 0.82995 0.91189 0.83461 0.81612 1.07680 0.91522 -0.00663 0.22038 0.28594 1.15897 0.83149 0.80792 0.73141 0.98655 0.93900 1.24298 0.21067 0.18259 0.56538 1.16044 0.82963 0.95055 0.77437 1.04182 0.81114 0.85090 0.16961 0.21733 0.24219 1.17425 0.81431 0.74950 0.26672 0.91499 0.79137 0.89144 -0.11204 -0.03898 0.22880 1.17431 0.81410 0.75699 0.37023 0.91562 0.84324 0.83899 0.00333 0.01616 0.20567 1.17418 0.81419 0.75376 0.32794 0.87934 0.85195 0.91738 -0.03521 0.02222 0.25948 1.17416 0.81440 0.72149 0.71547 0.87075 0.93443 0.93614 0.14409 0.24837 0.22432 1.17457 0.81371 0.78770 0.27735 0.94486 0.79977 0.79155 0.14282 0.24499 0.20091 0.49211 0.17579 0.50805 0.26167 0.50631 0.24812 0.50630 0.24620 0.49054 0.17648 0.49501 0.19069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C H H H H H H -0.407338 -0.044385 -0.656964 -0.047972 0.319652 0.061368 0.034785 -0.783619 -0.178235 0.332097 0.230276 0.245563 0.247499 0.332981 0.314293 0.00000 -2.90390016e+00 -7.06850557e-01 -2.54672620e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3810 -1.7966 -0.0001 7.5965 -57.6784 -43.9269 -54.8261 -2.5728 -0.0672 0.1094 -5.5346 8.2169 -2.6823 -2.5728 -0.0672 0.1094 -66.1923 -12.9280 -0.1010 -13.3675 12.4521 0.1459 5.7201 3.2735 -0.3534 -0.1315 -1300.1609 -346.4047 -62.0223 29.5990 1.6645 -19.7767 -0.9608 0.7226 -2.5532 -224.7776 -198.5958 -89.5344 -0.6051 0.0059 6.1474 0 -412.5681787 8.13E-9 4.701E-6 -4.1148554,6.1090576,-1.9942022,-1.9127946,-0.0499564,0.0813237 C01 [X(C5H6N4)] -2.9039002 -0.7068506 -0.0000255 @ -0.000012059 0.000000810 0.000000998 0.000014871 -0.000009149 -0.000001174 0.000002521 0.000002565 0.000001255 0.000000152 -0.000002016 0.000001836 0.000006264 -0.000011802 -0.000000930 -0.000010012 -0.000002562 -0.000000401 -0.000000542 0.000011003 -0.000001442 -0.000002224 0.000005741 -0.000001069 0.000002608 -0.000002372 0.000002166 0.000002198 0.000000187 -0.000003098 -0.000000386 0.000002423 -0.000001478 -0.000001542 0.000001134 0.000000374 0.000000679 0.000001478 -0.000001900 -0.000002051 0.000001445 0.000003173 -0.000000477 0.000001115 0.000001690 116.0803 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000268859 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0803 0 1 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19396.inp" -scrdir="/scratch/" chk=000268859-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 000268859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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 (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| 0.000048 0.000016 0.036768 0.010024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.246789e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 401.9566130347 102 240 102 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.370409 0.000000 3.587501 3.680270 0.000000 4.716790 3.580651 3.898999 0.000000 1.395117 2.332250 2.515766 4.823769 0.000000 2.227858 2.343799 1.388617 3.634714 1.412001 0.000000 2.155817 1.386977 2.532530 2.618610 2.269950 1.443244 0.000000 2.558108 3.754441 3.245158 6.244416 1.499939 2.648145 3.752179 0.000000 3.528779 2.460865 3.108063 1.197967 3.651795 2.550709 1.421605 5.099434 0.000000 1.018279 2.058098 4.551713 5.600474 2.164254 3.220642 3.119079 2.877778 4.435851 0.000000 2.689096 4.039820 4.298038 6.975067 2.162836 3.518293 4.383773 1.104406 5.792020 2.593209 0.000000 3.304172 4.396223 3.284253 6.566913 2.166390 3.002202 4.223187 1.106829 5.478403 3.668737 1.778625 0.000000 3.272367 4.378521 3.359670 6.597059 2.170188 3.040681 4.237154 1.107054 5.502408 3.613699 1.779867 1.786112 0.000000 4.304293 4.104794 1.015803 3.360465 3.409131 2.092493 2.778284 4.255185 2.854709 5.308219 5.295548 4.268250 4.345009 0.000000 4.077893 4.442203 1.014289 4.900963 2.792336 2.101866 3.437584 3.023026 4.119601 4.950429 4.125951 2.871870 2.962467 1.745381 0.000000 C5H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:8,9,5,7,6,4,3,1,2/CRV:2.2,3.3,4.3,5.3,6.1,9.2/rA:15NN2NN1C3C3C3CC2HHHHHH/rB:s1;;;s1;s3s5;s2s6;s5;s4s7;s1;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;; 3.2788372 1.2478968 0.9091143 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 8007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.66D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -412.443614213804 -412.483519354787 -0.039905140983 -412.501904524539 -0.018385169751 -412.308557591662 0.193346932877 -412.552298013025 -0.243740421363 -412.567674115592 -0.015376102567 -412.568160858602 -0.000486743010 -412.568216293927 -0.000055435325 -412.568225241043 -0.000008947115 -412.568227233736 -0.000001992694 -412.568176788192 0.000050445545 -412.568176550692 0.000000237500 -412.568176895350 -0.000000344658 -412.568176914253 -0.000000018904 -412.568176934287 -0.000000020033 -412.568176935375 -0.000000001088 -412.568176935555 -0.000000000180 -412.568176935556 -0.000000000001 -412.568176935563 -0.000000000007 -412.568176936 19 4.105970998771e+02 -1.764904641559e+03 5.397827517114e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782199. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14774530. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.67D-15 2.08D-09 XBig12= 2.94D+02 1.13D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.67D-15 2.08D-09 XBig12= 1.67D+02 3.20D+00. 45 vectors produced by pass 2 Test12= 4.67D-15 2.08D-09 XBig12= 1.04D+00 1.65D-01. 45 vectors produced by pass 3 Test12= 4.67D-15 2.08D-09 XBig12= 6.40D-04 3.74D-03. 33 vectors produced by pass 4 Test12= 4.67D-15 2.08D-09 XBig12= 8.92D-08 6.17D-05. 7 vectors produced by pass 5 Test12= 4.67D-15 2.08D-09 XBig12= 5.52D-12 4.07D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 2.08D-09 XBig12= 5.26D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.994 -2.710 78.645 0.082 0.021 39.191 247.437 -11.438 161.907 0.167 0.043 57.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296.900S Thu Mar 1 01:00:34 2018 -14.08552 -14.03795 -14.02064 -14.00970 -9.96362 -9.95524 -9.95466 -9.94476 -9.92789 -0.97802 -0.84896 -0.82927 -0.77212 -0.72819 -0.66210 -0.62048 -0.56170 -0.51379 -0.47015 -0.45819 -0.44336 -0.42189 -0.39005 -0.38015 -0.36743 -0.32038 -0.30091 -0.29790 -0.29551 -0.25356 -0.22694 -0.17953 -0.05948 -0.02073 -0.00061 0.03931 0.04296 0.07493 0.09597 0.09961 0.12499 0.12712 0.14637 0.15934 0.16548 0.18267 0.22781 0.22918 0.25001 0.25761 0.27562 0.27897 0.28040 0.30788 0.32682 0.33989 0.35378 0.38606 0.39160 0.40778 0.42034 0.44691 0.44798 0.45416 0.47292 0.48857 0.51397 0.54363 0.55440 0.59122 0.59744 0.63186 0.63857 0.69865 0.71864 0.78276 0.81782 0.82922 0.85309 0.89662 0.93986 0.94568 1.01792 1.03707 1.06047 1.07137 1.10990 1.18846 1.23397 1.28359 1.37554 1.41874 1.49033 22.30096 22.52315 22.59926 22.64571 22.71378 31.39862 31.47707 31.50346 31.52693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C H H H H H H -0.407322 -0.044378 -0.656941 -0.047973 0.319612 0.061387 0.034767 -0.783616 -0.178243 0.332097 0.230277 0.245562 0.247498 0.332983 0.314292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N C C C C C -0.075226 -0.044378 -0.009666 -0.047973 0.319612 0.061387 0.034767 -0.060280 -0.178243 0.00000 2.87049406e+00 8.32224623e-01 3.24815602e-03 1.18993985e+02 -2.71004953e+00 7.86450744e+01 8.23726148e-02 2.12104776e-02 3.91908556e+01 -8.7324 -7.0422 -0.0010 -0.0008 -0.0005 8.0800 48.7616 110.6169 127.6881 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 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 48.7220 110.6155 127.6871 208.1469 226.9572 278.0716 306.3659 348.1193 389.4928 506.1056 508.0061 571.3412 601.3112 646.4894 713.6287 717.3331 736.9170 945.8663 972.7514 1037.0389 1121.5412 1179.5033 1239.7730 1285.2432 1366.4913 1409.5396 1431.1845 1463.3703 1479.2540 1521.1935 1612.8802 1643.2011 2178.1507 2967.8167 3040.6307 3077.1178 3573.5035 3605.8638 3712.5186 1.0285 4.7283 7.3320 1.3994 2.6932 2.7669 4.2952 1.1590 4.1066 7.2880 11.1225 5.7918 2.9879 1.5022 5.0174 7.9524 5.9020 2.6023 1.5460 1.3995 3.0247 3.0903 6.6705 5.0801 2.0454 1.3834 3.0177 1.0429 1.1239 3.8235 2.4597 1.6720 12.5940 1.0376 1.0988 1.0970 1.0452 1.0820 1.1044 0.0014 0.0341 0.0704 0.0357 0.0817 0.1261 0.2375 0.0828 0.3671 1.0999 1.6912 1.1139 0.6365 0.3699 1.5055 2.4110 1.8884 1.3717 0.8619 0.8868 2.2416 2.5331 6.0408 4.9441 2.2503 1.6194 3.6419 1.3158 1.4490 5.2129 3.7700 2.6598 35.2038 5.3847 5.9857 6.1200 7.8639 8.2887 8.9683 0.4063 0.0107 2.9944 67.0123 1.5191 85.4915 18.2550 159.6970 2.4695 0.0014 0.1476 1.8195 25.2023 81.1741 2.1750 1.8206 3.2946 6.4168 18.9117 2.6511 46.6047 11.6271 29.6511 33.3469 1.0414 8.0111 6.6132 16.8310 4.1108 12.7556 18.3596 216.8715 74.7169 42.9137 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