Gaussian 09 GINC-KIMIK2024 CBGUSER 000219753 EM64L-G09RevD.01 27-Nov-2017 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 154.10839999999996 0 1 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4149.inp" -scrdir="/scratch/" chk=000219753.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 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 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 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 3 4 4 5 5 6 6 6 9 10 10 10 11 12 12 12 2 7 10 9 8 12 17 7 11 8 11 7 8 9 13 14 15 16 18 19 20 21 1.3737 1.392 1.4686 1.3533 1.3722 1.4764 1.0108 1.3794 1.3536 1.3788 1.3757 1.4431 1.4286 1.4339 1.0771 1.106 1.106 1.108 1.1037 1.1075 1.1075 1.0994 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 7 1 8 8 12 7 8 7 7 8 1 1 4 3 3 5 2 2 6 1 1 1 14 14 15 4 4 5 3 3 3 19 19 20 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 10 10 9 12 17 17 11 11 8 9 9 4 6 6 5 6 6 6 13 13 14 15 16 15 16 16 5 18 18 19 20 21 20 21 21 111.0068 121.3957 127.5974 107.7707 121.707 120.2367 118.0563 113.506 118.4754 116.1435 105.2191 138.6374 129.3338 105.9751 124.691 119.2796 121.0914 119.629 110.0282 122.3672 127.6046 110.6652 110.6658 109.7435 108.1106 108.8029 108.7986 127.5549 117.0948 115.3503 110.8203 110.8263 110.3565 106.5042 109.1173 109.1192 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 17 17 8 8 8 17 17 17 11 11 7 7 11 11 8 8 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 2 2 7 7 7 7 10 10 10 10 10 10 9 9 8 8 8 8 12 12 12 12 12 12 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 4 6 4 6 14 15 16 14 15 16 6 13 5 6 5 6 19 20 21 19 20 21 1 6 5 18 3 6 4 18 1 4 1 4 3 5 3 5 2 13 2 13 -0.0168 -179.9916 -179.9944 0.006 -0.0216 179.9788 -59.7797 60.0446 -179.87 120.2501 -119.9257 0.1598 0.0209 -179.9975 -0.0144 179.9834 -179.9646 0.0331 59.004 -59.0193 179.9891 -121.0448 120.932 -0.0596 -179.9995 0.0001 -0.0011 179.9981 -179.9958 0.0064 -0.0021 179.9986 -179.9964 0.0039 0.0065 -179.9932 179.9952 -0.0071 -0.0091 179.9886 -0.0171 -179.9974 179.9869 0.0066 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|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-06 112 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3868 LenP2D= 13727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.56D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00681 0.00785 0.01226 0.01276 0.01657 0.01695 0.01725 0.01792 0.01860 0.01903 0.01931 0.02059 0.02112 0.02169 0.07262 0.07420 0.07436 0.07707 0.12991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16074 0.16272 0.21552 0.22694 0.23864 0.24740 0.25000 0.25000 0.25554 0.30598 0.32857 0.32862 0.32906 0.33029 0.33058 0.33457 0.33728 0.34342 0.35126 0.36443 0.37073 0.39369 0.40099 0.43312 0.45234 0.46073 0.47517 0.49124 0.50560 0.51639 0.52618 0.53300 RFO step: Lambda=-4.71262474D-05 EMin= 6.80768421D-03 1 2 3 0.00173578 0.00000398 0.00000000 0.00000246 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63929 2.61582 2.76010 2.57632 2.59417 2.77609 1.92602 2.58675 2.56871 2.59428 2.59619 2.70629 2.71757 2.71178 2.06066 2.08354 2.08359 2.07959 2.06664 2.08591 2.08593 2.08376 1.94729 2.11188 2.22401 1.84617 2.14014 2.06245 2.08059 1.95611 2.06370 2.01487 1.83463 2.43369 2.21739 1.85941 2.20639 2.05635 2.14065 2.08619 1.93728 2.07402 2.27189 1.92570 1.92592 1.87626 1.90384 1.91611 1.91595 2.23912 2.03027 2.01379 1.93610 1.93618 1.89576 1.87445 1.91059 1.91060 -0.00048 3.14155 -3.14141 0.00016 -0.00029 3.14128 -1.05060 1.05455 -3.13965 2.09151 -2.08653 0.00245 0.00061 -3.14133 -0.00008 3.14141 -3.14120 0.00030 1.04053 -1.04130 3.14118 -2.10155 2.09981 -0.00090 3.14155 -0.00001 0.00000 -3.14157 3.14150 -0.00001 0.00001 3.14158 -3.14155 0.00001 0.00021 -3.14141 -3.14150 -0.00001 -0.00016 3.14134 -0.00052 3.14148 3.14131 0.00012 0.00150 -0.00015 0.00018 0.00018 -0.00006 0.00018 -0.00054 0.00121 0.00074 0.00047 -0.00097 -0.00021 -0.00037 -0.00058 -0.00096 0.00016 0.00016 0.00047 0.00056 0.00016 0.00016 -0.00012 0.00035 -0.00049 0.00014 -0.00129 0.00001 0.00000 0.00000 0.00027 0.00030 -0.00011 -0.00012 0.00023 0.00029 0.00002 -0.00031 0.00033 -0.00067 0.00034 0.00104 -0.00102 -0.00002 0.00003 0.00002 0.00015 -0.00006 -0.00007 -0.00007 -0.00050 0.00025 0.00025 -0.00002 -0.00002 0.00049 -0.00003 -0.00021 -0.00021 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00070 -0.00023 0.00018 0.00032 0.00004 -0.00008 0.00009 0.00007 0.00019 0.00016 -0.00002 0.00013 0.00006 -0.00022 0.00014 -0.00006 -0.00006 0.00000 -0.00003 -0.00006 -0.00006 0.00005 -0.00048 0.00030 0.00017 0.00025 0.00021 -0.00040 0.00018 -0.00003 0.00031 -0.00020 0.00014 0.00007 -0.00059 0.00033 0.00026 0.00002 0.00005 -0.00006 -0.00024 -0.00042 0.00066 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00027 0.00005 0.00022 0.00002 0.00002 -0.00014 0.00012 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00009 0.00000 0.00009 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00457 -0.00060 0.00052 0.00090 -0.00008 0.00029 -0.00092 0.00245 0.00182 0.00092 -0.00207 -0.00090 -0.00078 -0.00195 -0.00229 0.00037 0.00037 0.00130 0.00148 0.00037 0.00037 -0.00024 0.00162 -0.00209 0.00047 -0.00512 0.00045 -0.00087 0.00042 0.00128 0.00123 -0.00066 -0.00111 0.00177 0.00017 0.00033 -0.00050 0.00126 -0.00220 0.00093 0.00429 -0.00660 0.00231 0.00004 0.00002 0.00061 -0.00038 -0.00013 -0.00014 -0.00229 0.00099 0.00129 -0.00021 -0.00022 0.00282 -0.00024 -0.00112 -0.00112 0.00122 0.00082 -0.00056 -0.00032 -0.00012 0.00012 0.00024 -0.00020 0.00001 -0.00023 -0.00067 -0.00046 -0.00165 -0.00056 -0.00014 0.00021 -0.00031 0.00004 -0.00040 0.00019 -0.00010 -0.00022 0.00036 0.00008 0.00029 0.00000 0.00004 -0.00007 0.00030 -0.00004 -0.00002 0.00009 -0.00030 -0.00006 -0.00067 -0.00043 -0.00028 0.00007 0.00027 0.00062 0.00147 0.00023 0.00096 -0.00028 0.00527 -0.00083 0.00070 0.00122 -0.00004 0.00021 -0.00083 0.00252 0.00201 0.00108 -0.00210 -0.00077 -0.00072 -0.00217 -0.00215 0.00032 0.00031 0.00130 0.00145 0.00031 0.00031 -0.00019 0.00114 -0.00178 0.00064 -0.00487 0.00066 -0.00127 0.00061 0.00125 0.00153 -0.00086 -0.00098 0.00184 -0.00043 0.00066 -0.00023 0.00128 -0.00215 0.00087 0.00405 -0.00702 0.00297 0.00003 0.00001 0.00063 -0.00040 -0.00013 -0.00013 -0.00256 0.00104 0.00152 -0.00020 -0.00020 0.00268 -0.00012 -0.00112 -0.00113 0.00119 0.00079 -0.00054 -0.00031 -0.00012 0.00012 0.00025 -0.00023 0.00000 -0.00021 -0.00069 -0.00046 -0.00161 -0.00055 -0.00013 0.00021 -0.00031 0.00003 -0.00031 0.00009 -0.00010 -0.00013 0.00027 0.00008 0.00028 0.00000 0.00004 -0.00007 0.00029 -0.00004 -0.00002 0.00009 -0.00029 -0.00006 -0.00065 -0.00042 -0.00027 0.00007 0.00026 0.00061 0.00144 0.00022 0.00094 -0.00028 2.64455 2.61499 2.76080 2.57754 2.59413 2.77630 1.92519 2.58927 2.57072 2.59536 2.59410 2.70552 2.71685 2.70961 2.05851 2.08386 2.08390 2.08089 2.06809 2.08622 2.08624 2.08357 1.94843 2.11010 2.22465 1.84130 2.14080 2.06119 2.08120 1.95736 2.06524 2.01400 1.83365 2.43554 2.21697 1.86007 2.20615 2.05763 2.13850 2.08706 1.94134 2.06699 2.27486 1.92573 1.92593 1.87689 1.90344 1.91598 1.91581 2.23656 2.03132 2.01531 1.93591 1.93598 1.89844 1.87433 1.90947 1.90947 0.00071 -3.14084 3.14123 -0.00015 -0.00041 3.14140 -1.05035 1.05432 -3.13965 2.09129 -2.08722 0.00199 -0.00100 3.14130 -0.00021 -3.14156 -3.14151 0.00033 1.04021 -1.04121 3.14107 -2.10168 2.10008 -0.00082 -3.14135 -0.00001 0.00004 3.14155 -3.14140 -0.00004 -0.00001 -3.14152 3.14134 -0.00004 -0.00044 3.14136 3.14141 0.00007 0.00011 -3.14124 0.00092 -3.14149 -3.14094 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001500 0.000369 0.006608 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393635e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 3 4 4 5 5 6 6 6 9 10 10 10 11 12 12 12 2 7 10 9 8 12 17 7 11 8 11 7 8 9 13 14 15 16 18 19 20 21 1.3967 1.3842 1.4606 1.3633 1.3728 1.469 1.0192 1.3689 1.3593 1.3728 1.3738 1.4321 1.4381 1.435 1.0905 1.1026 1.1026 1.1005 1.0936 1.1038 1.1038 1.1027 -DE/DX = 0.0015|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0012|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 7 1 8 8 12 7 8 7 7 8 1 1 4 3 3 5 2 2 6 1 1 1 14 14 15 4 4 5 3 3 3 19 19 20 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 10 10 9 12 17 17 11 11 8 9 9 4 6 6 5 6 6 6 13 13 14 15 16 15 16 16 5 18 18 19 20 21 20 21 21 111.5714 121.0021 127.4265 105.7779 122.6209 118.1699 119.2092 112.0768 118.2414 115.4433 105.1165 139.4402 127.0473 106.5361 126.4166 117.8203 122.6501 119.5296 110.9981 118.8324 130.1695 110.3344 110.3469 107.5015 109.082 109.7849 109.7757 128.2923 116.3259 115.3817 110.9305 110.9351 108.6193 107.398 109.4688 109.469 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 17 17 8 8 8 17 17 17 11 11 7 7 11 11 8 8 8 8 9 9 7 7 9 9 7 7 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 2 2 7 7 7 7 10 10 10 10 10 10 9 9 8 8 8 8 12 12 12 12 12 12 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 4 6 4 6 14 15 16 14 15 16 6 13 5 6 5 6 19 20 21 19 20 21 1 6 5 18 3 6 4 18 1 4 1 4 3 5 3 5 2 13 2 -0.0274 -180.0024 180.0106 0.0092 -0.0165 179.9822 -60.1949 60.4212 -179.8888 119.8345 -119.5495 0.1405 0.035 180.0149 -0.0048 -180.0102 -179.9774 0.0171 59.6178 -59.6623 179.9761 -120.4099 120.3101 -0.0515 -180.0023 -0.0007 -0.0001 180.0014 -180.0056 -0.0003 0.0005 -180.0009 180.0022 0.0009 0.0118 180.0105 180.0052 -0.0003 -0.0091 -180.0146 -0.0298 -180.0067 -180.0164 -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|-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 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373729 0.000000 4.702722 4.487740 0.000000 2.504904 3.623578 4.233134 0.000000 4.118919 4.623941 2.373759 2.448401 0.000000 2.264008 2.284010 2.438964 2.500222 2.426860 0.000000 1.391988 2.279417 3.713935 1.379420 2.747814 1.443060 0.000000 3.591394 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15924 0.83099 0.83409 0.70492 0.98921 0.92167 1.14556 0.11943 0.04821 0.39676 1.15999 0.83012 0.90675 0.79721 1.07508 0.87515 0.89121 0.14965 0.03220 0.29049 1.15909 0.83124 0.81882 0.71072 0.95106 0.97737 1.19511 0.09999 0.14957 0.47644 1.15973 0.83037 0.88382 0.73878 1.03633 1.00729 0.89015 0.08846 0.10406 0.30643 1.15970 0.83039 0.88042 0.74056 1.12284 0.92086 0.89670 0.25780 -0.05197 0.32709 1.17420 0.81401 0.74628 0.43169 0.90825 0.90064 0.85647 -0.05595 -0.05914 0.26318 1.17432 0.81412 0.76682 0.26840 0.84747 0.90023 0.82872 0.02388 0.03560 0.20838 1.17440 0.81406 0.77451 0.26451 0.89831 0.87512 0.77763 0.04128 -0.01647 0.18397 1.17430 0.81416 0.75804 0.52876 0.84462 0.95550 0.82425 0.12251 0.14984 0.24465 1.17423 0.81439 0.73556 0.70049 0.78341 0.94430 0.96626 0.09336 0.18866 0.20783 1.17448 0.81424 0.78224 0.47172 0.84729 0.95188 0.75024 0.20940 0.14225 0.21376 1.17426 0.81443 0.73512 0.68634 0.76811 0.94622 0.96688 0.09321 0.18432 0.23662 0.51834 0.22332 0.50805 0.24588 0.50807 0.24589 0.50218 0.23668 0.49940 0.18627 0.51158 0.24894 0.50730 0.23935 0.50731 0.23938 0.51347 0.27842 -1.5333 -2.2891 0.0006 2.7552 -57.6383 -70.0322 -72.1640 11.0473 -0.0029 -0.0032 8.9732 -3.4207 -5.5525 11.0473 -0.0029 -0.0032 7.1929 -7.3079 -0.0289 -26.3388 -3.2920 0.0000 4.9805 2.8553 0.0028 0.0006 -1727.4365 -661.1620 -85.5747 105.3206 0.1058 14.8581 -0.0191 0.0610 -0.0312 -480.8088 -347.7226 -145.8846 -0.0498 0.0481 -9.5579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396651 0.000000 4.723563 4.552004 0.000000 2.464343 3.623559 4.240587 0.000000 4.099134 4.645206 2.351227 2.459593 0.000000 2.257313 2.306518 2.466315 2.500439 2.428751 0.000000 1.384231 2.299633 3.715383 1.368850 2.731749 1.432107 0.000000 3.586967 3.737856 1.372776 2.869322 1.372835 1.438074 2.426635 0.000000 2.201087 1.363330 3.276497 3.611592 3.846854 1.435013 2.276413 2.694987 0.000000 1.460584 2.487035 6.143802 3.097320 5.230813 3.687091 2.550853 4.940070 3.594752 0.000000 3.599279 4.521998 3.601736 1.359303 1.373845 2.732018 2.262769 2.357339 4.115175 4.429568 0.000000 6.057526 6.000333 1.469045 5.142691 2.805503 3.826261 4.916033 2.493369 4.743159 7.431729 4.179235 0.000000 3.230323 2.116985 3.374934 4.658724 4.536494 2.295022 3.349531 3.232561 1.090454 4.552743 5.026088 4.809586 0.000000 2.113800 2.800190 6.698100 3.844351 5.907883 4.266804 3.258391 5.552838 3.994225 1.102560 5.146398 8.012897 4.851209 0.000000 2.113979 2.801914 6.697249 3.841797 5.905771 4.266213 3.257051 5.551586 3.995215 1.102589 5.143762 8.011670 4.852735 1.796163 0.000000 2.076316 3.369292 6.348213 2.647570 5.033301 3.997416 2.633257 5.039178 4.267114 1.100471 4.001138 7.507124 5.306630 1.802243 1.802165 0.000000 4.815826 4.344121 1.019208 4.836641 3.269013 2.648266 4.052748 2.060179 2.986948 6.274647 4.412579 2.158288 2.764657 6.757919 6.757776 6.645661 0.000000 4.522520 5.551793 4.441013 2.088590 2.090813 3.825159 3.258895 3.322660 5.206086 5.147304 1.093618 4.742735 6.118457 5.856456 5.853372 4.526585 5.333545 0.000000 6.326111 6.402552 2.129565 5.167538 2.801070 4.186741 5.117791 2.823415 5.217230 7.637853 4.099553 1.103815 5.383877 8.337762 8.142383 7.619333 2.890661 4.517582 0.000000 6.326311 6.402658 2.129634 5.168025 2.801777 4.186924 5.118099 2.823777 5.217133 7.638178 4.100200 1.103829 5.383582 8.144427 8.336857 7.619218 2.890247 4.518342 1.779179 0.000000 6.822625 6.574732 2.099616 6.152421 3.882977 4.565326 5.788388 3.377085 5.245808 8.242422 5.255262 1.102680 5.086187 8.782707 8.781729 8.413413 2.323681 5.844817 1.801568 1.801583 0.000000 2.0300966 0.6860245 0.5161250 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3873 LenP2D= 13731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.034394800553 -545.048268702317 -0.013873901764 -545.153016600792 -0.104747898474 -545.163109195746 -0.010092594954 -545.178014595126 -0.014905399380 -545.180300980150 -0.002286385024 -545.180485651001 -0.000184670851 -545.180504129547 -0.000018478546 -545.180506725031 -0.000002595484 -545.180505857401 0.000000867630 -545.180505932597 -0.000000075196 -545.180505982860 -0.000000050264 -545.180506032449 -0.000000049589 -545.180506038612 -0.000000006163 -545.180506038898 -0.000000000285 -545.180506038931 -0.000000000033 -545.180506038934 -0.000000000004 -545.180506038938 -0.000000000004 -545.180506039 18 5.426783765731e+02 -2.618448447908e+03 8.561378184906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03244196e-01 -9.00613380e-01 2.21446444e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004278943 0.020947017 0.000001470 0.013434288 -0.022312081 0.000032445 -0.014254405 0.011151444 0.000011084 0.013321293 -0.004797241 -0.000001080 -0.003207212 -0.004633781 -0.000011099 0.011464366 0.005371590 0.000019201 -0.013389854 0.002404481 -0.000000978 0.000518946 0.003830641 0.000014469 -0.007026752 0.016547818 -0.000041253 0.003352524 0.000517853 -0.000000390 -0.005527670 -0.002259510 0.000002024 0.001865998 0.006372044 -0.000014914 0.002927772 -0.009783344 -0.000001372 -0.002340965 -0.000422914 -0.000756696 -0.002313889 -0.000420015 0.000752673 -0.004150357 -0.005096086 -0.000011779 0.004647450 -0.005542018 -0.000003191 0.002281562 -0.005815202 -0.000000247 0.000823400 -0.001544466 0.001017542 0.000821554 -0.001537208 -0.001006735 0.001030893 -0.002979022 -0.000001175 0.022312081 0.006593841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -545.183015744600 -545.183140698149 -0.000124953549 -545.183071743059 0.000068955091 -545.183175460163 -0.000103717105 -545.183178920629 -0.000003460466 -545.183201621078 -0.000022700449 -545.183201339921 0.000000281157 -545.183201785756 -0.000000445836 -545.183201821492 -0.000000035736 -545.183201836785 -0.000000015292 -545.183201837803 -0.000000001019 -545.183201837832 -0.000000000029 -545.183201837837 -0.000000000005 -545.183201838 13 5.427260888291e+02 -2.619514522616e+03 8.566452300805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -14.076898 -14.039666 -14.033723 -13.999808 -13.993385 -9.996013 -9.973801 -9.960325 -9.937015 -9.934374 -9.934160 -9.923200 -0.972287 -0.909394 -0.870061 -0.803776 -0.774821 -0.727160 -0.664076 -0.638971 -0.606145 -0.581263 -0.541036 -0.509301 -0.475622 -0.460991 -0.434993 -0.433294 -0.406203 -0.401951 -0.396662 -0.385194 -0.373368 -0.362841 -0.353944 -0.335665 -0.307364 -0.253745 -0.246688 -0.236187 -0.228625 -0.205731 -0.195411 -0.068852 -0.033265 -0.005039 0.036014 0.084130 0.089191 0.099797 0.102089 0.108823 0.119424 0.132361 0.146440 0.154823 0.163764 0.172024 0.173196 0.176669 0.196021 0.208657 0.220973 0.221835 0.231181 0.240854 0.255303 0.261483 0.271676 0.280700 0.288817 0.298350 0.301433 0.304549 0.318905 0.323358 0.349127 0.352305 0.373589 0.389741 0.403399 0.408262 0.433593 0.455426 0.476868 0.487865 0.491492 0.522959 0.530280 0.531185 0.557352 0.569960 0.596887 0.604296 0.633637 0.638414 0.664340 0.694597 0.705806 0.711447 0.723187 0.746188 0.819007 0.837404 0.851825 0.886649 0.910558 0.947942 0.973744 0.990281 1.019937 1.052875 1.055322 1.062003 1.080097 1.117400 1.143321 1.154214 1.184748 1.193837 1.232633 1.351410 1.358792 1.452784 1.468557 1.532859 22.319855 22.477822 22.537375 22.548108 22.572244 22.600489 22.714109 31.439666 31.475341 31.489859 31.540837 31.562367 22.045354 22.046149 22.048828 22.046144 22.045931 15.956506 15.953366 15.956465 15.954297 15.958384 15.956882 15.951799 1.889734 1.845138 1.927977 2.064490 1.907182 1.880706 1.619964 1.657725 1.701900 1.684900 1.582360 1.376325 1.681295 1.711859 1.551019 1.122253 1.073269 1.418324 1.531101 1.456301 1.066830 1.146945 1.292679 1.279236 1.327788 1.969920 1.521800 1.983736 1.555597 1.882256 1.732331 1.839437 1.881368 1.894835 1.290930 1.545359 1.659111 2.085876 1.432003 1.334250 1.341885 1.528505 1.504388 1.504962 1.629639 0.902957 1.325840 1.002794 1.635720 1.263994 1.454175 1.439298 1.334268 1.299042 2.412569 1.729512 1.276003 1.709612 1.591905 2.134020 1.337322 1.813624 1.910292 2.450181 1.968525 1.485840 1.398245 1.376036 2.995354 2.282799 2.747809 2.430175 2.268959 1.556644 2.870838 2.561222 2.182148 2.073607 2.116668 3.131729 2.450091 2.061177 2.120217 2.568545 2.106430 2.616715 2.069657 2.269911 2.482458 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15925 0.83097 0.83409 0.70802 0.99079 0.91908 1.14371 0.11556 0.06433 0.39948 1.16009 0.83003 0.91322 0.81353 1.06607 0.85552 0.89008 0.15484 0.03657 0.29543 1.15909 0.83123 0.81934 0.71044 0.95212 0.97591 1.19279 0.09385 0.15957 0.47431 1.15975 0.83033 0.88605 0.74401 1.03393 1.00507 0.89260 0.09849 0.09633 0.30590 1.15970 0.83038 0.88127 0.74012 1.11905 0.92581 0.89846 0.25420 -0.05235 0.32666 1.17419 0.81402 0.74562 0.42543 0.90510 0.89948 0.86326 -0.05378 -0.06736 0.26065 1.17430 0.81409 0.76897 0.25015 0.85347 0.90592 0.82956 0.01988 0.02478 0.20678 1.17441 0.81405 0.77540 0.26588 0.89586 0.87634 0.77623 0.04168 -0.01322 0.18469 1.17433 0.81415 0.75828 0.54154 0.84022 0.95199 0.81838 0.11316 0.15475 0.24713 1.17422 0.81438 0.73671 0.69863 0.79220 0.94322 0.96718 0.09476 0.18227 0.20754 1.17448 0.81423 0.78310 0.46754 0.84812 0.95680 0.74735 0.20925 0.14809 0.21391 1.17426 0.81443 0.73626 0.68454 0.76824 0.94627 0.96951 0.09262 0.17896 0.23540 0.51267 0.23128 0.50951 0.24560 0.50951 0.24562 0.50514 0.23180 0.49619 0.18876 0.51632 0.24073 0.50865 0.23756 0.50865 0.23761 0.51257 0.28257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C C C H H H H H H H H H -0.165285 -0.015372 -0.368657 -0.052466 -0.083288 0.033398 0.152101 0.208697 -0.413925 -0.611117 -0.362876 -0.600473 0.256042 0.244897 0.244869 0.263055 0.315059 0.242947 0.253797 0.253741 0.204855 0.00000 -6.98042214e-01 -8.70313038e-01 2.67918788e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7742 -2.2121 0.0007 2.8357 -58.3528 -69.8870 -72.1024 10.9311 -0.0016 -0.0039 8.4279 -3.1062 -5.3217 10.9311 -0.0016 -0.0039 1.1366 -5.9660 -0.0217 -26.1443 -2.3112 0.0019 4.4902 3.6315 0.0050 -0.0036 -1746.9881 -653.9113 -85.4247 104.7247 0.1209 17.1791 -0.0304 0.0828 -0.0371 -482.1474 -347.2888 -144.9830 -0.0545 0.0578 -8.4721 0 -545.1832018 8.602E-9 6.507E-4 6.2659418,-2.3094104,-3.9565314,8.1269854,-0.0011997,-0.0028772 C01 [X(C7H9N5)] -0.6980422 -0.870313 0.0002679 @ -0.001106844 0.001561882 -0.000031248 0.001047444 -0.002822619 0.000067215 0.000623011 -0.000645472 0.000001876 0.000097009 0.000583626 0.000001212 0.001027545 0.000781424 -0.000006966 -0.000610272 -0.000871613 0.000038517 0.000701790 -0.001283124 -0.000010202 0.000206524 0.000129210 0.000019843 -0.001017776 0.001260491 -0.000064939 -0.000048471 -0.000490902 -0.000003130 -0.001505386 -0.000293159 -0.000002976 0.000128187 -0.000569605 -0.000001379 0.000769008 0.000747694 -0.000006878 0.000122446 -0.000031481 0.000111765 0.000121074 -0.000033076 -0.000109406 0.000044501 0.000475214 -0.000001010 -0.000097803 0.000526069 -0.000003941 -0.000136627 0.000541633 0.000001967 -0.000084885 0.000067537 -0.000135769 -0.000084397 0.000066195 0.000135125 -0.000196080 0.000300077 0.000000322 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219753 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4480.inp" -scrdir="/scratch/" chk=000219753-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 000219753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 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 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| 0.002764 0.000649 0.010797 0.003062 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.548730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.9600061256 138 324 138 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396650 0.000000 4.723563 4.552005 0.000000 2.464343 3.623559 4.240587 0.000000 4.099134 4.645206 2.351227 2.459593 0.000000 2.257313 2.306518 2.466316 2.500439 2.428752 0.000000 1.384230 2.299633 3.715383 1.368850 2.731749 1.432106 0.000000 3.586967 3.737856 1.372776 2.869322 1.372835 1.438074 2.426635 0.000000 2.201086 1.363329 3.276497 3.611592 3.846854 1.435013 2.276413 2.694987 0.000000 1.460584 2.487034 6.143802 3.097320 5.230812 3.687091 2.550853 4.940070 3.594752 0.000000 3.599279 4.521998 3.601736 1.359302 1.373845 2.732018 2.262769 2.357339 4.115175 4.429568 0.000000 6.057526 6.000333 1.469044 5.142692 2.805504 3.826262 4.916033 2.493369 4.743159 7.431729 4.179236 0.000000 3.230323 2.116986 3.374934 4.658724 4.536494 2.295021 3.349531 3.232561 1.090454 4.552743 5.026088 4.809586 0.000000 2.113800 2.800189 6.698100 3.844350 5.907882 4.266803 3.258390 5.552837 3.994224 1.102560 5.146397 8.012897 4.851209 0.000000 2.113979 2.801914 6.697250 3.841797 5.905771 4.266213 3.257052 5.551586 3.995215 1.102590 5.143762 8.011670 4.852735 1.796163 0.000000 2.076316 3.369291 6.348214 2.647569 5.033300 3.997415 2.633257 5.039178 4.267114 1.100471 4.001137 7.507124 5.306630 1.802243 1.802165 0.000000 4.815826 4.344121 1.019209 4.836641 3.269014 2.648267 4.052748 2.060179 2.986949 6.274647 4.412580 2.158288 2.764657 6.757919 6.757777 6.645662 0.000000 4.522520 5.551793 4.441013 2.088590 2.090813 3.825159 3.258895 3.322661 5.206087 5.147303 1.093618 4.742736 6.118457 5.856455 5.853372 4.526584 5.333546 0.000000 6.326110 6.402552 2.129565 5.167538 2.801070 4.186742 5.117791 2.823415 5.217231 7.637853 4.099553 1.103815 5.383877 8.337762 8.142384 7.619333 2.890662 4.517582 0.000000 6.326311 6.402657 2.129634 5.168026 2.801777 4.186925 5.118099 2.823777 5.217134 7.638177 4.100200 1.103829 5.383581 8.144426 8.336858 7.619218 2.890248 4.518342 1.779179 0.000000 6.822624 6.574732 2.099616 6.152421 3.882977 4.565327 5.788388 3.377085 5.245809 8.242422 5.255263 1.102680 5.086187 8.782707 8.781729 8.413412 2.323681 5.844817 1.801569 1.801583 0.000000 C7H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,6,8,7,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2NN2N2C3C3C3C3CC3CHHHHHHHHH/rB:s1;;;;;s1s4s6;s3s5s6;s2s6;s1;s4s5;s3;s9;s10;s10;s10;s3;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0300965 0.6860245 0.5161250 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= 4095 NPrTT= 21189 LenC2= 3873 LenP2D= 13731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.039817547155 -545.056903045400 -0.017085498246 -545.156339089792 -0.099436044391 -545.166253650407 -0.009914560615 -545.180631938280 -0.014378287874 -545.182927178231 -0.002295239951 -545.183130716022 -0.000203537792 -545.183147575506 -0.000016859484 -545.183149902717 -0.000002327211 -545.183198663082 -0.000048760365 -545.183198720618 -0.000000057536 -545.183198805280 -0.000000084662 -545.183198858606 -0.000000053326 -545.183198866312 -0.000000007706 -545.183198866671 -0.000000000359 -545.183198866699 -0.000000000028 -545.183198866726 -0.000000000027 -545.183198866726 0.000000000000 -545.183198867 18 5.427261569937e+02 -2.619514676766e+03 8.566453147801e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.14D+02 1.63D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.11D+02 2.49D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 7.59D-01 1.02D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 2.60D-04 2.21D-03. 47 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 4.20D-08 2.37D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 2.88D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 4.95D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.908 0.042 118.628 -0.019 -0.004 54.365 321.129 -0.675 253.292 -0.039 -0.018 83.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709S 2017-11-27T19:00:01.000+01:00 -14.07690 -14.03967 -14.03372 -13.99980 -13.99337 -9.99601 -9.97380 -9.96032 -9.93702 -9.93437 -9.93416 -9.92321 -0.97229 -0.90939 -0.87006 -0.80377 -0.77482 -0.72716 -0.66408 -0.63897 -0.60614 -0.58126 -0.54104 -0.50930 -0.47562 -0.46099 -0.43499 -0.43329 -0.40620 -0.40195 -0.39666 -0.38519 -0.37337 -0.36284 -0.35394 -0.33566 -0.30736 -0.25374 -0.24669 -0.23618 -0.22863 -0.20573 -0.19541 -0.06885 -0.03326 -0.00504 0.03601 0.08413 0.08919 0.09980 0.10209 0.10882 0.11943 0.13236 0.14644 0.15482 0.16376 0.17202 0.17319 0.17667 0.19603 0.20865 0.22097 0.22184 0.23118 0.24086 0.25531 0.26148 0.27169 0.28071 0.28882 0.29834 0.30145 0.30457 0.31890 0.32336 0.34914 0.35230 0.37359 0.38973 0.40340 0.40826 0.43361 0.45542 0.47688 0.48786 0.49149 0.52296 0.53029 0.53119 0.55736 0.56996 0.59689 0.60430 0.63364 0.63842 0.66434 0.69460 0.70582 0.71144 0.72319 0.74618 0.81901 0.83740 0.85182 0.88665 0.91056 0.94795 0.97374 0.99029 1.01994 1.05288 1.05532 1.06200 1.08010 1.11741 1.14331 1.15422 1.18475 1.19385 1.23264 1.35141 1.35879 1.45279 1.46858 1.53286 22.31986 22.47783 22.53738 22.54811 22.57224 22.60049 22.71411 31.43967 31.47534 31.48986 31.54084 31.56237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C C C H H H H H H H H H -0.165235 -0.015387 -0.368637 -0.052476 -0.083306 0.033255 0.152073 0.208735 -0.413886 -0.611139 -0.362796 -0.600505 0.256048 0.244901 0.244872 0.263060 0.315059 0.242943 0.253806 0.253751 0.204863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.165235 -0.015387 -0.053578 -0.052476 -0.083306 0.033255 0.152073 0.208735 -0.157838 0.141695 -0.119853 0.111916 0.00000 7.23813229e-01 -8.49050938e-01 -2.67818626e-04 1.59907741e+02 4.19753640e-02 1.18627885e+02 -1.89123351e-02 -4.10256477e-03 5.43649882e+01 -16.1322 -0.0009 -0.0007 -0.0005 1.0230 10.5421 48.9499 76.3963 85.5186 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 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|A|A|A|A|A|A|A|A|A|A|A|A 48.9177 76.3496 85.3840 151.0754 164.1489 172.2020 258.3156 269.0319 301.0614 349.2767 457.4671 493.2061 520.1182 545.7257 630.4529 630.7756 669.0966 709.9032 735.7726 787.1170 826.0371 862.6652 932.3523 948.8125 977.9116 1075.3155 1112.6239 1122.4414 1128.1250 1173.8465 1182.7856 1223.8099 1253.2203 1305.9156 1332.2209 1357.0582 1382.2224 1413.5103 1421.7569 1441.1355 1453.0936 1455.9507 1467.5984 1478.1957 1492.4530 1503.7194 1546.1777 1601.2626 2994.2212 3007.1989 3078.1031 3099.0435 3108.3857 3130.5674 3167.8665 3200.1216 3586.6124 1.0275 2.0679 1.2853 3.2886 3.3133 4.8353 3.1638 6.0673 5.4209 4.0585 1.1516 7.0425 5.3726 4.0198 5.4921 5.8563 11.2096 5.6246 6.0305 3.1539 1.7870 6.7735 1.4455 4.7233 2.9286 1.9659 4.5777 1.2841 1.3112 1.7030 2.7898 2.4685 5.6113 5.6875 3.1939 3.6817 1.8225 1.7901 1.5428 1.5784 1.0408 1.5758 1.0430 1.5306 1.3452 1.6439 6.0918 5.6954 1.0333 1.0331 1.1014 1.1026 1.1021 1.1015 1.0920 1.0973 1.0780 0.0014 0.0071 0.0055 0.0442 0.0526 0.0845 0.1244 0.2587 0.2895 0.2917 0.1420 1.0093 0.8563 0.7053 1.2862 1.3729 2.9568 1.6701 1.9235 1.1513 0.7184 2.9699 0.7403 2.5053 1.6501 1.3393 3.3388 0.9532 0.9832 1.3826 2.2995 2.1783 5.1924 5.7148 3.3398 3.9948 2.0515 2.1073 1.8374 1.9315 1.2949 1.9680 1.3235 1.9705 1.7654 2.1900 8.5806 8.6040 5.4581 5.5047 6.1481 6.2390 6.2738 6.3604 6.4565 6.6210 8.1706 0.3403 3.6790 1.7435 0.4236 4.0657 0.0118 4.4678 12.1160 0.8716 1.7500 108.0577 1.2750 2.4421 0.9482 0.7674 20.5632 2.4757 3.4641 13.7649 31.1512 11.8198 20.5291 10.9901 15.8311 0.9076 6.5397 26.5807 1.3665 1.0712 1.5117 14.2820 4.5722 31.6044 57.3993 65.3735 25.7672 30.1595 7.3832 33.7608 30.2329 13.4510 20.5744 16.3749 3.6501 17.4103 6.1500 130.3557 548.4046 67.5416 47.8893 25.8966 19.3888 22.2095 2.7797 20.4037 3.0782 50.4046 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 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