Gaussian 09 GINC-KIMIK2075 CBGUSER 000237946 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 104.0663 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4556.inp" -scrdir="/scratch/" chk=000237946.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 000237946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 12 12 1 1 1 1 1 1 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 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 4 5 8 8 13 14 6 9 7 10 7 11 12 1.2171 1.423 1.4228 1.4391 1.392 1.0104 1.0033 1.3793 1.0782 1.3804 1.0716 1.4403 1.0726 1.0729 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 4 4 5 8 8 13 2 2 6 2 2 7 4 4 7 5 5 6 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 8 8 13 14 14 6 9 9 7 10 10 7 11 11 6 12 12 2 3 3 108.0434 122.8962 129.0604 118.4144 124.2939 117.2917 107.8196 120.8209 131.3595 107.7068 122.4769 129.8163 108.1622 126.9252 124.9126 108.268 126.916 124.816 120.8518 122.2783 116.8699 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 D27 D28 5 5 8 8 4 4 8 8 4 4 5 5 13 13 14 14 2 2 9 9 2 2 10 10 4 4 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 6 9 6 9 7 10 7 10 1 3 1 3 1 2 1 2 7 11 7 11 6 12 6 12 5 12 5 12 0.0123 -179.9967 -179.9988 -0.0077 -0.0151 179.9969 179.9968 0.0089 -0.0264 -179.9789 179.9601 0.0076 0.0323 179.9841 -179.9924 -0.0406 -0.0049 179.9921 -179.9946 0.0023 0.0121 -179.9915 179.9989 -0.0047 -0.0045 179.9989 179.9985 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 73 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1783 LenP2D= 6821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01175 0.01330 0.01565 0.01742 0.01794 0.01798 0.01923 0.01944 0.01999 0.02121 0.04783 0.10173 0.15964 0.16000 0.16004 0.16094 0.16179 0.21629 0.23028 0.24556 0.25012 0.31429 0.34203 0.36263 0.36885 0.37003 0.37931 0.39813 0.40057 0.41609 0.45675 0.45776 0.46545 0.48346 0.52741 0.76076 RFO step: Lambda=-5.47765529D-06. 1 2 3 0.00211240 0.00001031 0.00000000 0.00000594 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.38010 2.66334 2.67003 2.71245 2.61013 1.92222 1.92021 2.62810 2.05327 2.62995 2.05545 2.73740 2.05664 2.05774 1.89784 2.12846 2.25688 2.03605 2.16515 2.08199 1.88514 2.08851 2.30954 1.88281 2.14376 2.25662 1.87972 2.19252 2.21095 1.87927 2.18979 2.21412 2.11829 2.15284 2.01199 0.00195 -3.14061 -3.14083 -0.00021 -0.00212 3.14045 3.14079 0.00017 -0.00568 -3.13581 3.13445 0.00432 0.00520 3.13508 -3.13513 -0.00525 -0.00104 3.14068 -3.14150 0.00022 0.00145 -3.14062 -3.14120 -0.00009 -0.00026 -3.14136 3.14120 0.00010 -0.00050 0.00006 0.00027 0.00025 0.00066 0.00010 0.00005 0.00008 0.00009 0.00008 0.00008 -0.00007 0.00022 0.00017 -0.00024 0.00000 0.00024 0.00000 0.00014 -0.00014 0.00015 -0.00007 -0.00008 0.00012 -0.00003 -0.00009 0.00000 0.00004 -0.00005 -0.00004 0.00009 -0.00006 -0.00013 -0.00015 0.00029 -0.00011 -0.00005 -0.00005 0.00001 0.00012 0.00006 0.00005 -0.00001 0.00028 -0.00032 0.00036 -0.00025 -0.00027 0.00035 -0.00036 0.00026 0.00006 0.00006 -0.00001 -0.00001 -0.00008 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00069 -0.00034 0.00024 0.00135 0.00055 0.00037 0.00018 -0.00011 0.00032 -0.00013 0.00043 0.00071 0.00054 0.00045 0.00011 -0.00125 0.00114 0.00010 0.00025 -0.00035 0.00030 0.00011 -0.00041 -0.00020 -0.00034 0.00054 -0.00038 0.00108 -0.00070 0.00017 0.00107 -0.00123 -0.00009 0.00020 -0.00008 -0.00187 -0.00095 -0.00073 0.00018 0.00205 0.00104 0.00080 -0.00021 0.00514 -0.00569 0.00653 -0.00429 -0.00495 0.00611 -0.00630 0.00476 0.00097 0.00086 -0.00010 -0.00021 -0.00143 -0.00095 -0.00033 0.00014 0.00029 -0.00019 0.00040 -0.00008 0.00000 0.00045 0.00029 -0.00073 0.00054 -0.00023 -0.00007 0.00022 -0.00015 0.00019 -0.00029 -0.00078 -0.00014 -0.00012 -0.00082 0.00126 -0.00043 -0.00002 0.00038 -0.00036 0.00017 -0.00026 0.00009 0.00067 0.00001 -0.00068 0.00035 -0.00055 0.00021 -0.00036 -0.00029 0.00065 -0.00009 -0.00033 0.00043 -0.00005 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00005 -0.00003 0.00043 -0.00044 0.00048 -0.00039 -0.00040 0.00049 -0.00050 0.00039 0.00008 0.00004 0.00002 -0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00008 -0.00003 -0.00004 0.00001 -0.00070 0.00011 0.00053 0.00062 0.00109 0.00014 0.00011 0.00010 0.00017 0.00006 0.00015 -0.00007 0.00040 0.00033 -0.00071 0.00000 0.00071 0.00008 0.00063 -0.00071 0.00047 -0.00014 -0.00032 0.00047 -0.00033 -0.00014 -0.00004 0.00052 -0.00049 -0.00019 0.00077 -0.00058 -0.00017 -0.00012 0.00035 -0.00192 -0.00095 -0.00074 0.00023 0.00205 0.00105 0.00075 -0.00025 0.00557 -0.00613 0.00701 -0.00468 -0.00535 0.00660 -0.00680 0.00516 0.00105 0.00090 -0.00008 -0.00023 -0.00138 -0.00096 -0.00029 0.00013 0.00021 -0.00022 0.00035 -0.00007 2.37941 2.66345 2.67056 2.71307 2.61122 1.92236 1.92031 2.62820 2.05345 2.63001 2.05559 2.73733 2.05704 2.05806 1.89713 2.12846 2.25759 2.03612 2.16578 2.08128 1.88561 2.08836 2.30922 1.88328 2.14342 2.25648 1.87968 2.19304 2.21046 1.87908 2.19056 2.21354 2.11812 2.15272 2.01234 0.00003 -3.14156 -3.14157 0.00002 -0.00007 3.14149 3.14154 -0.00008 -0.00011 3.14125 3.14147 -0.00036 -0.00015 -3.14150 3.14126 -0.00009 0.00001 3.14159 -3.14158 -0.00001 0.00008 -3.14158 -3.14149 0.00004 -0.00005 -3.14158 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000657 0.000183 0.009786 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.170402e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 4 5 8 8 13 14 6 9 7 10 7 11 12 1.2595 1.4094 1.4129 1.4354 1.3812 1.0172 1.0161 1.3907 1.0865 1.3917 1.0877 1.4486 1.0883 1.0889 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 8 8 13 2 2 6 2 2 7 4 4 7 5 5 6 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 8 8 13 14 14 6 9 9 7 10 10 7 11 11 6 12 12 2 3 3 108.7381 121.9519 129.31 116.6568 124.0539 119.2892 108.0105 119.6625 132.3269 107.8769 122.8281 129.2949 107.6999 125.622 126.6782 107.6745 125.4659 126.8597 121.3692 123.3488 115.2786 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 5 5 8 8 4 4 8 8 4 4 5 5 13 13 14 14 2 2 9 9 2 2 10 10 4 4 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 6 9 6 9 7 10 7 10 1 3 1 3 1 2 1 2 7 11 7 11 6 12 6 12 5 12 5 0.1119 -179.9434 -179.9566 -0.0119 -0.1212 179.9344 179.9538 0.0095 -0.3254 180.3313 179.5908 0.2476 0.2982 -180.3731 180.3705 -0.3008 -0.0594 179.9479 -179.9944 0.0129 0.0831 -179.9445 -179.9773 -0.005 -0.015 -179.9868 179.9776 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.312759 0.000000 2.286590 2.412325 0.000000 2.840057 1.422965 3.742736 0.000000 3.658089 1.422793 2.967936 2.302900 0.000000 4.173146 2.264625 4.661523 1.379294 2.286095 0.000000 4.553738 2.263735 4.298246 2.283694 1.380387 1.440264 0.000000 1.217126 1.439094 1.391971 2.514000 2.583757 3.641032 3.670997 0.000000 2.609633 2.181656 4.143522 1.078234 3.321200 2.242871 3.346351 2.771427 0.000000 4.109853 2.193141 2.768823 3.322979 1.071554 3.337613 2.224407 2.912837 4.290736 0.000000 5.033473 3.307752 5.716537 2.197875 3.313962 1.072634 2.234559 4.637095 2.736604 4.337260 0.000000 5.612008 3.307234 5.163487 3.311560 2.199026 2.233829 1.072902 4.681451 4.348751 2.711187 2.666727 0.000000 2.526671 3.329577 1.010447 4.571781 3.978245 5.594090 5.302570 2.072958 4.811448 3.734069 6.632224 6.173870 0.000000 3.201474 2.647046 1.003267 4.067901 2.680790 4.727583 4.061061 2.125519 4.676526 2.141547 5.800150 4.775349 1.719650 0.000000 4.9689745 1.6225739 1.2231615 -9.92697 -9.89913 -9.89529 -0.99916 -0.90025 -0.84488 -0.72863 -0.66529 -0.59557 -0.53952 -0.52327 -0.50472 -0.47890 -0.41501 -0.41440 -0.39206 -0.36637 -0.35767 -0.34162 -0.34063 -0.24635 -0.23590 -0.22689 -0.19983 -0.05080 0.02857 0.03301 0.04021 0.07991 0.11536 0.12413 0.13246 0.14254 0.16432 0.17829 0.19587 0.22672 0.23929 0.25139 0.27058 0.29594 0.31304 0.32351 0.33424 0.35206 0.35300 0.36380 0.38910 0.39311 0.40021 0.40397 0.43360 0.45897 0.49932 0.52490 0.53261 0.60330 0.61020 0.61208 0.64296 0.66569 0.74044 0.77571 0.78212 0.80323 0.84125 0.89301 0.93365 0.94846 0.95895 0.99228 1.07612 1.13175 1.18671 1.20731 1.30086 1.39405 1.43466 1.65956 22.30963 22.39305 22.46593 22.61318 22.73286 31.42954 31.45364 41.53871 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 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 -18.74827 -14.06178 -14.03327 -10.04816 -9.93371 -9.92697 -9.89913 -9.89529 -0.99916 -0.90025 -0.84488 -0.72863 -0.66529 -0.59557 -0.53952 -0.52327 -0.50472 -0.47890 -0.41501 -0.41440 -0.39206 -0.36637 -0.35767 -0.34162 -0.34063 -0.24635 -0.23590 -0.22689 -0.19983 -0.05080 0.02857 0.03301 0.04021 0.07991 0.11536 0.12413 0.13246 0.14254 0.16432 0.17829 0.19587 0.22672 0.23929 0.25139 0.27058 0.29594 0.31304 0.32351 0.33424 0.35206 0.35300 0.36380 0.38910 0.39311 0.40021 0.40397 0.43360 0.45897 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1.78018 -1.29680 0.20721 0.70513 -0.51007 -0.93200 -1.12163 1.17449 0.70040 0.88835 0.06370 -0.87154 0.87716 -0.06414 -0.34675 -0.08245 -0.02525 0.06283 -0.03860 0.01978 0.03924 -0.04193 0.01385 0.00927 1 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13243 0.85926 0.97072 0.83552 1.24620 1.11515 1.05418 0.38559 0.26222 0.37691 1.15926 0.83104 0.83864 0.68911 0.97224 0.98445 1.12044 0.07998 0.09789 0.42532 1.15906 0.83137 0.82052 0.72789 0.98777 0.96450 1.20945 0.23116 0.16565 0.55523 1.17438 0.81432 0.76276 0.44840 0.88232 0.87777 0.83216 0.01314 0.10699 0.24213 1.17433 0.81437 0.75923 0.42345 0.87799 0.87016 0.86186 0.03133 0.09240 0.27279 1.17434 0.81427 0.75343 0.50388 0.93293 0.90255 0.80283 0.09866 0.04587 0.26268 1.17436 0.81425 0.75478 0.50296 0.93084 0.90488 0.79697 0.10415 0.04801 0.25942 1.17445 0.81449 0.79721 0.11054 0.85291 0.87566 0.78223 0.12113 0.02747 0.14539 0.51100 0.19948 0.52249 0.24349 0.51933 0.22480 0.51977 0.22609 0.48974 0.16122 0.49969 0.17788 -0.0517 3.5903 -0.0011 3.5907 -41.9579 -40.6577 -50.7809 9.1745 -0.0013 0.0002 2.5076 3.8079 -6.3154 9.1745 -0.0013 0.0002 3.1353 6.2340 0.0023 -0.5667 20.5658 0.0007 4.6499 -4.0012 -0.0014 0.0003 -706.7485 -267.4357 -52.8640 50.9300 0.0087 12.6502 -0.0015 0.0019 -0.0024 -174.1701 -163.9048 -68.5368 0.0042 -0.0020 -8.0060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.351327 0.000000 2.325250 2.379334 0.000000 2.839413 1.409381 3.695354 0.000000 3.690478 1.412919 2.924434 2.293928 0.000000 4.192115 2.265515 4.629461 1.390730 2.293326 0.000000 4.592126 2.267255 4.267766 2.292915 1.391710 1.448567 0.000000 1.259495 1.435365 1.381222 2.487524 2.574145 3.634389 3.672773 0.000000 2.557819 2.163942 4.080132 1.086546 3.312575 2.269302 3.366689 2.720514 0.000000 4.159374 2.201298 2.732108 3.329443 1.087696 3.359954 2.244394 2.918537 4.293113 0.000000 5.038977 3.317238 5.694013 2.209456 3.345344 1.088326 2.272920 4.632306 2.757447 4.385838 0.000000 5.662057 3.319330 5.128410 3.346122 2.209332 2.275179 1.088907 4.688860 4.399199 2.712739 2.751835 0.000000 2.534016 3.297847 1.017197 4.521676 3.941302 5.563323 5.277777 2.050155 4.736410 3.703624 6.607543 6.145552 0.000000 3.251238 2.603416 1.016131 4.011168 2.613437 4.677707 4.004712 2.124180 4.613860 2.068398 5.765945 4.705257 1.754574 0.000000 4.8879840 1.6334480 1.2243143 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1786 LenP2D= 6821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -378.164374886985 -378.221241390167 -0.056866503182 -378.308133302227 -0.086891912060 -377.813001057533 0.495132244695 -378.336003318011 -0.523002260478 -378.379391449288 -0.043388131277 -378.381676921616 -0.002285472329 -378.381993839497 -0.000316917880 -378.382000880755 -0.000007041259 -378.382081909851 -0.000081029096 -378.382081717793 0.000000192058 -378.382081977183 -0.000000259389 -378.382081978784 -0.000000001602 -378.382081985841 -0.000000007057 -378.382081985970 -0.000000000129 -378.382081985982 -0.000000000013 -378.382081985981 0.000000000001 -378.382081986 17 3.768813609725e+02 -1.581571291218e+03 4.771453005789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03370383e-02 1.41253583e+00 -4.45511714e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.028079780 -0.054140349 -0.000026214 -0.007494336 0.005134297 0.000004405 -0.009454106 -0.004724571 -0.000033732 0.010967126 0.007731968 -0.000023027 0.007702141 -0.012963481 -0.000035590 -0.000180500 0.005492810 -0.000002763 -0.001474177 -0.003657285 0.000013672 -0.018945924 0.045112067 0.000098495 0.004530086 -0.004552021 0.000001355 0.004542030 0.010958495 0.000000859 -0.007969676 -0.008807620 0.000002738 -0.008298158 0.008830722 0.000004497 0.005665453 -0.004921890 0.000001403 -0.007669738 0.010506858 -0.000006098 0.054140349 0.013324308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.386270382055 -378.386327440279 -0.000057058224 -378.386319765599 0.000007674679 -378.386328566995 -0.000008801396 -378.386328784591 -0.000000217596 -378.386328799847 -0.000000015255 -378.386328800948 -0.000000001102 -378.386328801028 -0.000000000080 -378.386328801039 -0.000000000011 -378.386328801 9 3.766479711955e+02 -1.579713366172e+03 4.763480965084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 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 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 -18.748578 -14.064773 -14.039889 -10.049723 -9.936841 -9.927733 -9.904123 -9.899393 -0.980809 -0.902586 -0.848544 -0.728081 -0.666270 -0.597754 -0.539557 -0.527457 -0.503243 -0.478899 -0.413937 -0.411593 -0.391447 -0.364094 -0.355506 -0.343292 -0.338779 -0.246726 -0.231644 -0.227284 -0.199645 -0.055551 0.024620 0.028815 0.032943 0.077127 0.112276 0.119316 0.131097 0.139811 0.164164 0.172526 0.192228 0.223831 0.239707 0.244763 0.271032 0.294047 0.313433 0.322837 0.339321 0.349221 0.350424 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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 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13252 0.85919 0.97365 0.85636 1.23637 1.08686 1.05777 0.39991 0.27799 0.39153 1.15924 0.83105 0.83944 0.67778 0.97733 0.99279 1.11877 0.07838 0.08617 0.42107 1.15907 0.83136 0.82067 0.73317 0.99025 0.96296 1.20305 0.23370 0.16479 0.54529 1.17438 0.81432 0.76300 0.44934 0.88487 0.87577 0.82955 0.01014 0.10607 0.24162 1.17434 0.81440 0.75778 0.42568 0.87603 0.86394 0.86553 0.02975 0.08744 0.27615 1.17437 0.81429 0.75192 0.51657 0.92426 0.89650 0.80191 0.09996 0.04669 0.26488 1.17439 0.81427 0.75376 0.51576 0.92161 0.90021 0.79398 0.10290 0.04812 0.26068 1.17450 0.81449 0.79748 0.11681 0.84527 0.87041 0.77470 0.12280 0.01922 0.15347 0.50686 0.20547 0.51611 0.26009 0.51249 0.23954 0.51270 0.24112 0.48617 0.16154 0.49234 0.18076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C H H H H H H -0.272155 -0.182025 -0.644332 -0.149077 -0.171040 -0.291348 -0.285675 0.310853 0.287670 0.223797 0.247967 0.246179 0.352287 0.326899 0.00000 -3.19433794e-02 1.49427952e+00 2.15341674e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0812 3.7981 0.0005 3.7989 -42.5411 -40.8122 -50.9654 9.4172 0.0091 0.0135 2.2318 3.9607 -6.1925 9.4172 0.0091 0.0135 2.5271 7.4170 0.0942 -1.5345 21.3209 0.1241 4.6794 -3.7615 0.0580 0.0491 -711.3832 -272.0352 -53.2235 55.1847 0.3348 16.7715 0.0631 0.1147 0.0410 -175.0426 -163.7103 -69.4583 0.1404 0.0875 -6.1835 0 -378.3863288 9.767E-9 3.396E-4 1.6593018,2.9446604,-4.6039621,7.0014292,0.0067395,0.0100721 C01 [X(C5H6N2O1)] -0.0319434 1.4942795 0.0002153 @ -0.000231782 0.000437331 -0.000637249 0.000279794 -0.000176758 -0.000128990 0.000206735 0.000340625 -0.000360144 -0.000113136 0.000208169 -0.000226587 -0.000236394 -0.000111929 -0.000253842 0.000095050 0.000099795 0.000023773 0.000055835 -0.000006480 0.000083959 0.000072047 -0.000917059 0.001586262 0.000034919 -0.000084487 -0.000002812 0.000004530 0.000085023 -0.000030941 -0.000199593 -0.000092784 0.000024021 -0.000176702 0.000042413 0.000031324 0.000102076 0.000063036 -0.000044819 0.000106619 0.000113106 -0.000063955 104.0663 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000237946 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4912.inp" -scrdir="/scratch/" chk=000237946-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 000237946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 12 12 1 1 1 1 1 1 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 0 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 (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| 0.001586 0.000338 0.009394 0.002562 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.472881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 348.3309636166 92 216 92 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.351328 0.000000 2.325250 2.379334 0.000000 2.839413 1.409381 3.695354 0.000000 3.690479 1.412919 2.924434 2.293927 0.000000 4.192115 2.265514 4.629460 1.390730 2.293326 0.000000 4.592127 2.267255 4.267765 2.292915 1.391710 1.448568 0.000000 1.259496 1.435366 1.381222 2.487524 2.574145 3.634389 3.672773 0.000000 2.557819 2.163942 4.080132 1.086546 3.312575 2.269301 3.366690 2.720515 0.000000 4.159374 2.201298 2.732108 3.329443 1.087696 3.359954 2.244393 2.918536 4.293113 0.000000 5.038977 3.317238 5.694012 2.209455 3.345344 1.088326 2.272920 4.632306 2.757447 4.385837 0.000000 5.662057 3.319330 5.128410 3.346122 2.209332 2.275180 1.088907 4.688861 4.399199 2.712740 2.751835 0.000000 2.534016 3.297847 1.017197 4.521676 3.941302 5.563322 5.277777 2.050154 4.736410 3.703623 6.607542 6.145552 0.000000 3.251238 2.603416 1.016131 4.011169 2.613437 4.677707 4.004712 2.124180 4.613861 2.068398 5.765945 4.705257 1.754573 0.000000 C5H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:14O1NNC3C3C3C3C3HHHHHH/rB:;;s2;s2;s4;s5s6;s1s2s3;s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;;; 4.8879832 1.6334480 1.2243143 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= 1830 NPrTT= 9502 LenC2= 1786 LenP2D= 6821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -378.171392121919 -378.220280503457 -0.048888381538 -378.297193062814 -0.076912559357 -377.813963383177 0.483229679637 -378.347152099707 -0.533188716530 -378.379589074643 -0.032436974936 -378.385968353490 -0.006379278846 -378.386264085016 -0.000295731526 -378.386271679603 -0.000007594587 -378.386274903106 -0.000003223504 -378.386335795135 -0.000060892029 -378.386335633434 0.000000161701 -378.386335892594 -0.000000259160 -378.386335893656 -0.000000001062 -378.386335906260 -0.000000012604 -378.386335906386 -0.000000000126 -378.386335906401 -0.000000000015 -378.386335906399 0.000000000002 -378.386335906 18 3.766479268351e+02 -1.579713246240e+03 4.763480198820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10103520. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 1.73D+02 1.04D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 4.90D+01 1.72D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 3.78D-01 1.12D-01. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 1.44D-04 1.73D-03. 31 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 1.77D-08 2.52D-05. 3 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 8.74D-13 1.74D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.684 0.029 75.061 0.006 0.002 29.432 171.646 9.468 159.168 0.030 0.069 41.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.700S Tue Jan 9 12:49:57 2018 -18.74858 -14.06478 -14.03989 -10.04972 -9.93684 -9.92774 -9.90413 -9.89940 -0.98081 -0.90259 -0.84854 -0.72808 -0.66627 -0.59775 -0.53956 -0.52746 -0.50324 -0.47890 -0.41394 -0.41159 -0.39145 -0.36410 -0.35551 -0.34329 -0.33878 -0.24673 -0.23165 -0.22729 -0.19965 -0.05555 0.02462 0.02881 0.03294 0.07713 0.11227 0.11932 0.13109 0.13981 0.16416 0.17252 0.19223 0.22381 0.23970 0.24476 0.27102 0.29403 0.31343 0.32283 0.33931 0.34921 0.35042 0.36160 0.38826 0.39480 0.39755 0.40487 0.42554 0.45941 0.49330 0.49884 0.52564 0.60124 0.60747 0.60974 0.62865 0.67922 0.73842 0.77474 0.78169 0.79585 0.83902 0.88188 0.92253 0.94533 0.95386 0.99182 1.08178 1.12400 1.17375 1.19688 1.30611 1.38901 1.42792 1.66330 22.30512 22.39039 22.46210 22.60545 22.72297 31.42622 31.45014 41.53754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C H H H H H H -0.272139 -0.181991 -0.644321 -0.149150 -0.171054 -0.291344 -0.285679 0.310814 0.287707 0.223813 0.247970 0.246180 0.352292 0.326902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.272139 -0.181991 0.034872 0.138558 0.052760 -0.043374 -0.039499 0.310814 0.00000 -2.66818494e-02 1.49440146e+00 -5.07517613e-04 9.36836466e+01 2.94136168e-02 7.50612737e+01 5.66711663e-03 1.59186492e-03 2.94321654e+01 -38.4797 -10.1519 -0.0003 0.0006 0.0008 2.1389 2.6638 163.0860 241.1612 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 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 -38.1262 163.0860 241.1611 414.8417 416.2021 504.4741 544.2335 600.8951 604.1626 644.7713 665.3528 722.8370 752.4277 850.0902 858.2929 894.2355 930.6105 1042.0673 1047.8854 1079.4246 1099.3686 1194.0077 1255.0363 1308.4118 1365.9688 1412.0771 1470.9132 1533.2836 1599.8988 1671.1422 3209.4082 3224.8079 3240.7147 3262.2519 3554.8823 3704.3405 3.1956 5.0126 4.5826 1.2772 3.7549 4.6278 1.2516 2.6757 2.4898 3.8942 1.4199 6.0009 1.3018 1.3331 5.8207 1.3525 2.9394 2.0123 1.5516 1.3552 1.2789 4.4375 1.3513 4.7576 3.8132 3.9952 3.9175 4.7176 1.3987 4.0526 1.0889 1.0946 1.1042 1.1072 1.0451 1.1045 0.0027 0.0786 0.1570 0.1295 0.3832 0.6939 0.2184 0.5692 0.5354 0.9538 0.3703 1.8473 0.4342 0.5676 2.5264 0.6372 1.4999 1.2874 1.0038 0.9304 0.9107 3.7273 1.2540 4.7988 4.1920 4.6936 4.9938 6.5346 2.1094 6.6682 6.6080 6.7065 6.8326 6.9424 7.7815 8.9295 13.0118 0.2065 10.8177 54.6620 5.2384 0.3657 203.1222 0.1328 2.2572 27.6020 87.1048 80.6049 99.7145 0.6497 0.8039 0.8960 18.6649 1.6922 31.4227 19.8714 55.0647 3.5819 0.6281 0.1626 458.7049 130.9271 66.5395 0.7478 153.4035 334.2533 3.5405 5.8894 1.2299 5.3530 50.3168 44.1784 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 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