Gaussian 09 GINC-KIMIK2073 CBGUSER 000195939 EM64L-G09RevD.01 1-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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23994.inp" -scrdir="/scratch/" chk=000195939.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 000195939 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 2 3 3 4 4 5 5 5 6 7 9 10 10 10 11 12 12 12 6 9 10 7 9 6 11 8 11 8 20 21 7 8 13 14 15 16 12 17 18 19 1.3936 1.4315 1.4646 1.4016 1.3398 1.375 1.3638 1.3747 1.3834 1.3709 1.0071 1.0078 1.4412 1.4297 1.0799 1.1104 1.1044 1.1044 1.4925 1.1018 1.1012 1.1018 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 6 6 9 7 6 8 8 8 20 1 1 3 2 2 6 4 4 5 1 1 2 1 1 1 14 14 15 3 3 4 11 11 11 17 17 18 1 1 1 2 3 4 5 5 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 9 10 10 9 11 11 20 21 21 3 7 7 6 8 8 5 7 7 2 13 13 14 15 16 15 16 16 4 12 12 17 18 19 18 19 19 106.5537 126.5384 126.9079 105.7042 113.9079 119.228 120.7766 120.2621 118.9613 129.8676 105.4464 124.6861 110.2758 133.1911 116.5331 118.5528 119.2225 122.2247 112.0199 121.8104 126.1697 110.138 110.9102 110.9084 107.8832 107.8768 109.0223 126.4225 117.5944 115.9831 110.8657 111.9777 110.8609 108.0799 106.7797 108.0753 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 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 11 11 6 6 11 11 8 8 20 20 21 21 1 1 3 3 2 2 6 6 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 6 6 11 11 8 8 11 11 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 12 12 3 7 3 7 2 13 2 13 14 15 16 14 15 16 6 8 1 13 1 7 4 12 5 7 3 12 4 7 4 7 2 8 2 8 4 5 4 5 17 18 19 17 18 19 179.9988 0.0025 -0.0187 179.9851 0.0005 179.9994 -179.982 0.0169 -0.0325 119.3236 -119.3795 179.9466 -60.6973 60.5996 0.005 -179.9938 -0.0034 179.9977 -179.9964 -0.0009 0.0014 -179.9947 179.9962 -0.0046 0.0014 179.9975 0.0153 -179.9839 179.9819 -0.0173 -0.0047 179.9943 179.9988 -0.0022 -179.9963 0.0028 0.0049 -179.9959 -120.8801 -0.084 120.7028 59.1234 179.9194 -59.2937 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= 3888 LenP2D= 13749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.68D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.00865 0.01216 0.01425 0.01565 0.01682 0.01717 0.01730 0.01872 0.01918 0.01931 0.02054 0.02077 0.02077 0.07348 0.07391 0.07525 0.07720 0.12119 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16107 0.16478 0.20271 0.24706 0.25000 0.25000 0.25000 0.25039 0.25154 0.28356 0.32651 0.33165 0.33200 0.33274 0.33483 0.33521 0.33557 0.34837 0.36089 0.36183 0.38625 0.40352 0.42772 0.45555 0.46413 0.46586 0.47060 0.48312 0.50395 0.50777 0.51798 0.54219 RFO step: Lambda=-2.61447854D-06. 1 2 3 0.00121118 0.00000216 0.00000000 0.00000181 0.00000098 0.00000098 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 2.64567 2.65378 2.77272 2.66091 2.54590 2.57517 2.59194 2.59029 2.60464 2.59020 1.92342 1.92314 2.68268 2.69476 2.05701 2.08220 2.08560 2.08561 2.85321 2.08759 2.07905 2.08767 1.85400 2.18882 2.24036 1.81072 1.96308 2.08334 2.07600 2.09068 2.11650 2.23253 1.83831 2.21235 1.94182 2.31759 2.02378 2.07695 2.07803 2.12821 1.97993 2.12519 2.17806 1.87577 1.93618 1.93617 1.90345 1.90335 1.90819 2.20579 2.05097 2.02642 1.92447 1.92087 1.92480 1.91371 1.86579 1.91345 -3.14073 -0.00006 0.00058 3.14125 -0.00115 -3.14151 3.14074 0.00038 0.00020 2.07961 -2.07910 3.14145 -1.06233 1.06215 -0.00183 3.14017 0.00182 -3.14105 3.14041 -0.00007 0.00012 3.14130 3.14111 -0.00010 -0.00004 -3.14122 0.00025 3.14145 -3.14116 0.00003 0.00119 -3.14073 -3.14131 -0.00005 3.14131 0.00011 0.00014 -3.14106 -2.11440 -0.00100 2.11227 1.02683 3.14022 -1.02969 0.00037 0.00000 -0.00010 0.00004 0.00015 0.00010 0.00015 0.00003 -0.00026 -0.00003 -0.00023 -0.00014 0.00018 0.00001 -0.00008 0.00002 0.00004 0.00004 -0.00026 -0.00002 -0.00002 -0.00002 0.00018 -0.00034 0.00015 0.00036 0.00009 0.00004 0.00012 0.00005 -0.00016 0.00024 -0.00006 -0.00018 -0.00018 0.00016 0.00002 -0.00012 0.00004 0.00009 -0.00031 0.00033 -0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00010 0.00014 0.00010 -0.00015 -0.00006 -0.00014 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00008 0.00004 -0.00009 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00105 -0.00037 -0.00008 0.00019 0.00046 0.00017 0.00039 -0.00002 -0.00069 -0.00005 -0.00052 -0.00034 0.00047 0.00005 -0.00025 0.00004 0.00012 0.00013 -0.00073 -0.00009 -0.00010 -0.00010 0.00069 -0.00178 0.00109 0.00093 0.00016 0.00019 0.00058 0.00017 -0.00076 0.00066 -0.00033 -0.00033 -0.00045 0.00047 -0.00003 -0.00049 0.00006 0.00043 -0.00084 0.00192 -0.00108 -0.00055 0.00017 0.00019 0.00000 -0.00004 0.00021 -0.00006 -0.00027 0.00033 0.00058 0.00057 0.00058 -0.00086 -0.00006 -0.00084 -0.00132 -0.00044 -0.00062 0.00026 0.00331 -0.00017 0.00258 -0.00090 -0.00030 -0.00054 -0.00003 0.00056 0.00032 0.00083 0.00424 0.00238 -0.00461 -0.00101 0.00115 0.00009 -0.00023 0.00003 0.00082 -0.00012 0.00025 -0.00001 -0.00045 0.00052 -0.00048 0.00048 -0.00238 -0.00086 -0.00151 0.00001 0.00194 0.00097 0.00000 -0.00097 0.00026 -0.00007 -0.00037 0.00050 0.00017 -0.00014 0.00109 -0.00040 -0.00005 0.00021 0.00048 0.00017 0.00040 -0.00002 -0.00070 -0.00005 -0.00053 -0.00035 0.00048 0.00006 -0.00027 0.00005 0.00012 0.00013 -0.00073 -0.00010 -0.00011 -0.00010 0.00068 -0.00183 0.00115 0.00089 0.00015 0.00021 0.00057 0.00016 -0.00073 0.00065 -0.00034 -0.00031 -0.00043 0.00047 -0.00004 -0.00049 0.00005 0.00044 -0.00080 0.00195 -0.00115 -0.00055 0.00016 0.00019 0.00001 -0.00004 0.00020 -0.00006 -0.00028 0.00035 0.00056 0.00056 0.00056 -0.00085 -0.00005 -0.00083 -0.00131 -0.00044 -0.00062 0.00026 0.00330 -0.00017 0.00257 -0.00090 -0.00030 -0.00053 -0.00003 0.00056 0.00033 0.00083 0.00422 0.00236 -0.00459 -0.00101 0.00114 0.00009 -0.00023 0.00003 0.00081 -0.00012 0.00025 -0.00001 -0.00044 0.00052 -0.00048 0.00048 -0.00237 -0.00085 -0.00150 0.00001 0.00193 0.00097 0.00000 -0.00096 0.00026 -0.00007 -0.00037 0.00049 0.00017 -0.00014 2.64675 2.65338 2.77267 2.66112 2.54638 2.57534 2.59234 2.59027 2.60394 2.59015 1.92289 1.92279 2.68316 2.69481 2.05674 2.08225 2.08573 2.08574 2.85248 2.08749 2.07895 2.08756 1.85468 2.18700 2.24151 1.81160 1.96322 2.08355 2.07658 2.09084 2.11576 2.23318 1.83796 2.21205 1.94139 2.31805 2.02374 2.07645 2.07808 2.12865 1.97913 2.12714 2.17692 1.87522 1.93634 1.93636 1.90346 1.90332 1.90839 2.20573 2.05068 2.02677 1.92504 1.92144 1.92536 1.91286 1.86574 1.91262 3.14114 -0.00050 -0.00004 3.14150 0.00215 3.14150 -3.13988 -0.00052 -0.00010 2.07908 -2.07913 -3.14118 -1.06200 1.06297 0.00239 -3.14065 -0.00278 3.14113 3.14155 0.00002 -0.00011 3.14133 -3.14126 -0.00022 0.00021 -3.14123 -0.00020 -3.14123 3.14154 0.00051 -0.00118 -3.14158 3.14037 -0.00004 -3.13995 0.00108 0.00014 3.14117 -2.11414 -0.00107 2.11190 1.02732 3.14039 -1.02982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000114 0.004574 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126021e-06 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 2 3 3 4 4 5 5 5 6 7 9 10 10 10 11 12 12 12 6 9 10 7 9 6 11 8 11 8 20 21 7 8 13 14 15 16 12 17 18 19 1.4 1.4043 1.4673 1.4081 1.3472 1.3627 1.3716 1.3707 1.3783 1.3707 1.0178 1.0177 1.4196 1.426 1.0885 1.1019 1.1037 1.1037 1.5099 1.1047 1.1002 1.1047 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 9 7 6 8 8 8 20 1 1 3 2 2 6 4 4 5 1 1 2 1 1 1 14 14 15 3 3 4 11 11 11 17 17 18 1 1 1 2 3 4 5 5 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 9 10 10 9 11 11 20 21 21 3 7 7 6 8 8 5 7 7 2 13 13 14 15 16 15 16 16 4 12 12 17 18 19 18 19 19 106.2266 125.4104 128.363 103.7463 112.476 119.3668 118.9462 119.7874 121.2664 127.9145 105.3271 126.7584 111.2582 132.788 115.9538 119.0003 119.0623 121.9374 113.4416 121.7647 124.7937 107.4735 110.9347 110.9347 109.0595 109.0541 109.331 126.3827 117.5118 116.1055 110.2641 110.0578 110.2829 109.6476 106.9016 109.6326 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 11 11 6 6 11 11 8 8 20 20 21 21 1 1 3 3 2 2 6 6 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 6 6 11 11 8 8 11 11 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 12 3 7 3 7 2 13 2 13 14 15 16 14 15 16 6 8 1 13 1 7 4 12 5 7 3 12 4 7 4 7 2 8 2 8 4 5 4 5 17 18 19 17 18 180.0492 -0.0037 0.033 179.9801 -0.0658 180.0047 -180.0489 0.0215 0.0114 119.1529 -119.1236 -180.0085 -60.8669 60.8565 -0.1048 -180.0816 0.1041 180.0311 179.9322 -0.0041 0.0069 179.9833 -180.0278 -0.0058 -0.0021 -179.9788 0.0142 -180.0085 180.0245 0.0018 0.0681 -179.9508 180.016 -0.0029 -180.0162 0.0065 0.0079 180.0306 -121.146 -0.0575 121.0244 58.8328 179.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298314 0.000000 2.507864 3.649743 0.000000 4.116169 3.781553 2.452341 0.000000 4.707919 3.123037 4.236057 2.360263 0.000000 1.393649 2.332747 1.374953 2.746128 3.723412 0.000000 2.255966 1.401592 2.494619 2.419297 2.452257 1.441249 0.000000 3.589554 2.598352 2.866216 1.374746 1.370888 2.441747 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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 1.15922 0.83103 0.82912 0.70910 0.97278 0.97618 1.12754 0.07898 0.07424 0.41835 1.15979 0.83032 0.88560 0.76095 0.90031 1.13839 0.87374 -0.05339 0.28366 0.29580 1.15972 0.83037 0.88358 0.72486 0.91488 1.12202 0.90233 -0.09071 0.29100 0.30938 1.15970 0.83041 0.87960 0.73950 1.11641 0.91802 0.90878 0.29513 -0.08970 0.31690 1.15904 0.83135 0.82064 0.73456 1.00312 0.96639 1.19599 0.19168 0.18139 0.53027 1.17430 0.81407 0.76730 0.26959 0.83175 0.92151 0.82695 -0.10168 0.15166 0.21016 1.17420 0.81408 0.75146 0.38483 0.88503 0.87513 0.87936 -0.03940 0.13202 0.25624 1.17442 0.81407 0.77840 0.23930 0.91809 0.85653 0.77060 0.18165 -0.06501 0.17717 1.17442 0.81419 0.77747 0.43959 0.95724 0.77513 0.83026 0.13032 0.10131 0.22693 1.17421 0.81443 0.73257 0.71701 0.91411 0.82460 0.96077 0.17689 0.12797 0.19787 1.17450 0.81418 0.78292 0.33141 0.88861 0.87962 0.75052 0.06058 0.06142 0.21601 1.17417 0.81429 0.72771 0.70029 0.90784 0.90947 0.92975 0.18523 0.19846 0.21589 0.51494 0.22005 0.50095 0.22310 0.51003 0.25011 0.51001 0.25017 0.50704 0.25617 0.50829 0.24897 0.50704 0.25618 0.49264 0.18047 0.49304 0.16855 -2.1276 0.0496 -0.0714 2.1294 -58.1392 -63.6250 -72.1886 9.2145 0.3358 0.1784 6.5117 1.0260 -7.5377 9.2145 0.3358 0.1784 -41.8568 36.0540 0.8332 23.2581 -9.7057 -0.9742 -0.5899 -1.2897 0.4493 -0.6532 -1419.4284 -900.7282 -87.3033 28.9619 -19.8303 100.6039 7.4720 -23.9386 7.0098 -361.1486 -273.5676 -198.2455 2.3822 -6.9393 -2.2985 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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300530 0.000000 2.482289 3.649393 0.000000 4.093106 3.777832 2.454349 0.000000 4.686985 3.110291 4.235549 2.362072 0.000000 1.400026 2.333999 1.362720 2.714267 3.692944 0.000000 2.241892 1.408093 2.487513 2.410678 2.445436 1.419613 0.000000 3.571539 2.596952 2.865542 1.370725 1.370674 2.412615 1.426004 0.000000 1.404322 1.347231 3.576190 4.511003 4.356514 2.242986 2.167790 3.580496 0.000000 1.467261 3.717947 3.089930 5.213175 6.109578 2.548226 3.670428 4.920763 2.585082 0.000000 3.629613 4.124712 1.371595 1.378319 3.620848 2.273187 2.739721 2.373112 4.455833 4.436361 0.000000 4.934237 5.633880 2.464582 2.451704 4.811608 3.668706 4.248779 3.724948 5.900400 5.473574 1.509853 0.000000 2.183218 2.161836 4.572014 5.595193 5.271164 3.280523 3.227813 4.617983 1.088521 2.896749 5.525285 6.949197 0.000000 2.082744 4.362522 2.620715 4.998805 6.303726 2.610878 3.962598 5.004238 3.429128 1.101855 3.985634 4.780580 3.921024 0.000000 2.127935 4.141691 3.835674 5.895808 6.676048 3.264115 4.265661 5.544688 2.939412 1.103653 5.153341 6.171002 3.004786 1.796203 0.000000 2.127937 4.142121 3.835092 5.894835 6.675524 3.263956 4.265391 5.544011 2.939351 1.103658 5.152380 6.169972 3.004878 1.796147 1.800701 0.000000 5.590340 6.117489 3.199821 2.742817 4.975601 4.305110 4.733140 4.043539 6.480974 6.179118 2.157639 1.104705 7.536648 5.509628 6.748782 6.980330 0.000000 4.953159 6.074652 2.527402 3.372925 5.719480 3.878744 4.764090 4.520502 6.103579 5.191664 2.151625 1.100187 7.089054 4.334581 5.862990 5.862473 1.802247 0.000000 5.589633 6.118202 3.199338 2.744272 4.977588 4.305067 4.733814 4.044889 6.480584 6.177655 2.157907 1.104745 7.536027 5.508006 6.979978 6.745868 1.774953 1.802113 0.000000 5.586167 4.124736 4.791023 2.546554 1.017829 4.477785 3.356408 2.065226 5.351980 6.971596 3.918969 4.860312 6.283846 7.064653 7.559242 7.558555 4.887409 5.869935 4.889780 0.000000 4.786863 2.818879 4.842398 3.284915 1.017683 4.046425 2.650824 2.073732 4.157892 6.251454 4.441962 5.730401 4.928658 6.613039 6.749423 6.749222 5.927986 6.581259 5.929958 1.773945 0.000000 1.3772716 0.9078852 0.5510294 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= 135 135 135 135 135 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 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= 3894 LenP2D= 13768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.66D-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 -545.037722883768 -545.050349250514 -0.012626366746 -545.176127815072 -0.125778564558 -545.182723313779 -0.006595498707 -545.214242009124 -0.031518695345 -545.216776067616 -0.002534058492 -545.217036963917 -0.000260896300 -545.217061089663 -0.000024125746 -545.217063559414 -0.000002469751 -545.217010371211 0.000053188202 -545.217010384659 -0.000000013448 -545.217010507426 -0.000000122766 -545.217010559432 -0.000000052007 -545.217010562331 -0.000000002899 -545.217010562510 -0.000000000178 -545.217010562541 -0.000000000032 -545.217010562536 0.000000000005 -545.217010563 17 5.427111632959e+02 -2.624985449021e+03 8.596024339829e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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. -8.37068531e-01 1.94951784e-02 -2.80759385e-02 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 -0.005296540 0.007176651 -0.000302300 -0.000553142 0.010098688 -0.000133720 -0.015854518 -0.000601537 -0.000502005 -0.003241808 -0.000112326 -0.000103742 -0.004812097 -0.003353155 -0.000114744 0.017463245 0.010597444 0.000466484 -0.004968341 -0.014068953 0.000023540 0.001954833 -0.003996218 0.000103550 0.016818416 -0.017593446 0.000782229 -0.000653249 -0.007404432 0.000057904 -0.004860335 0.010861264 -0.000322111 0.007792171 -0.009728641 0.000417529 -0.005456529 0.001366400 -0.000203693 0.000220748 0.007098306 -0.000083522 -0.000156820 0.000699505 -0.000072521 -0.000140320 0.000697286 0.000066617 0.001416985 0.001846811 0.001458137 -0.003181929 0.001578304 -0.000133377 0.001535798 0.001777068 -0.001432264 0.010145491 -0.002046714 0.000362108 -0.008172058 0.005107697 -0.000334097 0.017593446 0.006166235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.219351240397 -545.219376691074 -0.000025450677 -545.219372528404 0.000004162670 -545.219378418176 -0.000005889772 -545.219378550237 -0.000000132061 -545.219378565190 -0.000000014953 -545.219378566607 -0.000000001417 -545.219378566633 -0.000000000026 -545.219378566645 -0.000000000012 -545.219378566661 -0.000000000016 -545.219378567 10 5.427689053989e+02 -2.628839121654e+03 8.614804642153e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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. (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 -14.066771 -14.019174 -14.002252 -13.993329 -13.986136 -9.988874 -9.969118 -9.966803 -9.966287 -9.945444 -9.929953 -9.880137 -0.952743 -0.897300 -0.856350 -0.823187 -0.785011 -0.708506 -0.668609 -0.646140 -0.600317 -0.563495 -0.535000 -0.512868 -0.481432 -0.457701 -0.453525 -0.435154 -0.405472 -0.396849 -0.393301 -0.370202 -0.362594 -0.352604 -0.335818 -0.334300 -0.301717 -0.255750 -0.245650 -0.229963 -0.227884 -0.194743 -0.191960 -0.054299 -0.030625 -0.005129 0.063889 0.080765 0.085959 0.102256 0.107296 0.112204 0.116290 0.132473 0.148261 0.156597 0.164974 0.178374 0.188105 0.196249 0.208776 0.209169 0.210830 0.228933 0.244066 0.249361 0.258799 0.266021 0.277106 0.283671 0.289981 0.300759 0.309561 0.330454 0.344555 0.361346 0.366051 0.367471 0.380884 0.391572 0.395595 0.404691 0.423964 0.433459 0.458422 0.470292 0.480908 0.514649 0.527073 0.552943 0.582668 0.583442 0.591325 0.611528 0.641001 0.660614 0.664671 0.688719 0.707319 0.732227 0.763584 0.767163 0.832949 0.841932 0.867149 0.874224 0.900756 0.934857 0.970657 0.982486 1.012931 1.036683 1.050359 1.077231 1.080356 1.124372 1.134657 1.168964 1.185894 1.197018 1.280157 1.346837 1.397417 1.436034 1.481583 1.524992 22.365320 22.451322 22.496761 22.531737 22.582835 22.644670 22.708840 31.462615 31.477253 31.528538 31.554658 31.567021 22.045193 22.045864 22.047460 22.046075 22.046003 15.956387 15.952722 15.955326 15.957979 15.957434 15.951264 15.955276 1.786287 1.842424 1.944730 2.023218 2.121538 1.750726 1.634518 1.601325 1.725351 1.648461 1.638637 1.412960 1.647703 1.655862 1.566184 1.080634 1.552419 1.623856 1.050711 1.220905 1.037253 1.503609 1.272289 1.123792 1.339932 1.982460 1.658023 1.541458 1.914074 1.914495 1.651634 1.786864 1.873517 1.923267 1.458226 1.444887 1.214721 1.403854 2.226427 1.170438 1.377546 1.677042 1.259662 1.109163 0.946973 1.404606 1.520937 1.040065 1.416964 1.695921 1.692880 1.604250 1.658758 2.070288 1.308633 1.183146 1.584897 1.348266 2.025076 1.650077 1.341691 2.146947 1.753473 2.744989 1.561781 1.453050 2.001276 2.151312 1.879943 1.410394 2.961952 2.331145 2.554498 2.592890 1.559527 3.011242 1.911199 3.369046 2.717214 2.126754 3.034911 2.091339 2.233785 2.146492 2.423153 2.070937 2.249465 2.062771 2.516736 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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 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 1.15921 0.83102 0.83020 0.70054 0.97637 0.98076 1.12730 0.08544 0.06336 0.41605 1.15984 0.83026 0.88857 0.77354 0.89450 1.12469 0.87950 -0.04507 0.27830 0.29935 1.15973 0.83035 0.88476 0.72906 0.91934 1.11535 0.90370 -0.07847 0.28155 0.30883 1.15968 0.83042 0.87886 0.73399 1.12095 0.91972 0.90935 0.29582 -0.09534 0.31590 1.15905 0.83134 0.81977 0.74370 0.99769 0.96403 1.19417 0.19739 0.18261 0.52885 1.17428 0.81403 0.76888 0.25483 0.83083 0.92909 0.83402 -0.10211 0.14224 0.21097 1.17419 0.81405 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0054 -0.0183 -0.0667 2.0065 -58.5523 -64.1303 -72.1297 9.3083 0.3267 0.1919 6.3851 0.8072 -7.1923 9.3083 0.3267 0.1919 -39.4183 34.7079 0.8486 23.1646 -9.2495 -0.9171 -0.4295 -1.6260 0.4594 -0.6077 -1402.5381 -911.1829 -87.1739 34.9867 -19.6331 100.4537 7.6269 -23.5366 7.1350 -364.4455 -269.7957 -198.6285 2.5880 -6.9522 -1.1339 0 -545.2193786 5.749E-9 1.891E-4 4.7471693,0.6001127,-5.347282,6.920527,0.2428769,0.142681 C01 [X(C7H9N5)] -0.7889671 -0.007205 -0.0262373 @ -0.000317598 0.000357803 -0.000069553 0.000117549 -0.000289283 -0.000219149 0.000066000 0.000020507 -0.000007860 -0.000059551 -0.000229138 -0.000026907 0.000170662 -0.000125076 -0.000009186 0.000024393 -0.000492403 -0.000061055 0.000302303 0.000396648 0.000137914 -0.000128150 0.000014218 0.000063721 -0.000634689 -0.000158913 0.000165269 0.000158485 0.000056089 0.000001010 0.000470546 0.000113558 0.000033738 -0.000362568 0.000432154 -0.000021151 0.000107508 0.000153628 0.000007770 0.000031338 -0.000001356 -0.000000703 -0.000011622 -0.000020173 0.000039612 -0.000006620 -0.000027930 -0.000042075 0.000008903 -0.000116138 -0.000011807 0.000133805 -0.000039172 0.000007036 0.000008433 -0.000114641 0.000020108 -0.000254350 0.000096565 -0.000011340 0.000175222 -0.000026948 0.000004608 154.10839999999996 AuxInfo=1/0/N:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000195939 EM64L-G09RevD.01 1-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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22875.inp" -scrdir="/scratch/" chk=000195939-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 000195939 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| 0.000620 0.000186 0.005069 0.001701 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.345784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.3703889896 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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300530 0.000000 2.482289 3.649393 0.000000 4.093105 3.777832 2.454349 0.000000 4.686985 3.110290 4.235549 2.362072 0.000000 1.400025 2.333999 1.362721 2.714267 3.692944 0.000000 2.241892 1.408093 2.487513 2.410677 2.445436 1.419613 0.000000 3.571539 2.596952 2.865542 1.370724 1.370675 2.412615 1.426004 0.000000 1.404322 1.347231 3.576189 4.511003 4.356514 2.242986 2.167790 3.580496 0.000000 1.467261 3.717948 3.089930 5.213175 6.109578 2.548225 3.670428 4.920763 2.585082 0.000000 3.629613 4.124712 1.371596 1.378319 3.620848 2.273188 2.739721 2.373112 4.455833 4.436361 0.000000 4.934236 5.633881 2.464582 2.451705 4.811609 3.668706 4.248779 3.724948 5.900400 5.473574 1.509853 0.000000 2.183218 2.161835 4.572014 5.595192 5.271163 3.280522 3.227813 4.617983 1.088521 2.896749 5.525285 6.949197 0.000000 2.082743 4.362522 2.620715 4.998805 6.303726 2.610877 3.962598 5.004238 3.429127 1.101855 3.985635 4.780580 3.921024 0.000000 2.127934 4.141690 3.835674 5.895808 6.676047 3.264114 4.265660 5.544688 2.939411 1.103653 5.153341 6.171002 3.004786 1.796203 0.000000 2.127937 4.142121 3.835091 5.894835 6.675523 3.263955 4.265391 5.544011 2.939350 1.103658 5.152380 6.169972 3.004878 1.796147 1.800701 0.000000 5.590339 6.117488 3.199821 2.742817 4.975601 4.305110 4.733139 4.043539 6.480973 6.179118 2.157639 1.104705 7.536648 5.509628 6.748782 6.980329 0.000000 4.953159 6.074651 2.527402 3.372926 5.719481 3.878744 4.764089 4.520502 6.103579 5.191663 2.151625 1.100187 7.089053 4.334581 5.862990 5.862473 1.802247 0.000000 5.589632 6.118202 3.199337 2.744272 4.977588 4.305067 4.733813 4.044889 6.480583 6.177655 2.157906 1.104745 7.536027 5.508006 6.979978 6.745867 1.774953 1.802113 0.000000 5.586166 4.124735 4.791023 2.546553 1.017829 4.477785 3.356407 2.065226 5.351980 6.971595 3.918969 4.860312 6.283845 7.064652 7.559241 7.558554 4.887408 5.869935 4.889779 0.000000 4.786863 2.818879 4.842398 3.284914 1.017683 4.046425 2.650824 2.073732 4.157892 6.251454 4.441962 5.730402 4.928657 6.613039 6.749422 6.749221 5.927985 6.581259 5.929958 1.773945 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:12,10,9,11,7,8,6,5,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CC3CHHHHHHHHH/rB:;;;;s1s3;s2s6;s4s5s7;s1s2;s1;s3s4;s11;s9;s10;s10;s10;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3772716 0.9078853 0.5510295 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= 3894 LenP2D= 13768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.66D-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 -545.043679728988 -545.060157164392 -0.016477435405 -545.180377809853 -0.120220645461 -545.184904045072 -0.004526235219 -545.216644603329 -0.031740558256 -545.219130464413 -0.002485861084 -545.219379063559 -0.000248599146 -545.219402158368 -0.000023094809 -545.219404714765 -0.000002556397 -545.219371147388 0.000033567377 -545.219371120544 0.000000026844 -545.219371283820 -0.000000163276 -545.219371318186 -0.000000034366 -545.219371321220 -0.000000003034 -545.219371321458 -0.000000000238 -545.219371321496 -0.000000000038 -545.219371321504 -0.000000000008 -545.219371322 17 5.427689586983e+02 -2.628839231857e+03 8.614805128477e+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= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 3.22D+02 1.22D+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= 1.28D+02 1.90D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 6.38D-01 1.24D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 3.53D-04 2.85D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 5.15D-08 2.54D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 4.72D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 6.06D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.727 -0.987 126.654 0.001 -0.003 54.609 287.958 -14.836 264.405 0.009 -0.006 84.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.500S Wed Nov 1 05:50:48 2017 -14.06677 -14.01917 -14.00226 -13.99332 -13.98614 -9.98888 -9.96911 -9.96680 -9.96629 -9.94544 -9.92996 -9.88014 -0.95274 -0.89730 -0.85635 -0.82319 -0.78501 -0.70851 -0.66861 -0.64614 -0.60032 -0.56349 -0.53500 -0.51287 -0.48143 -0.45770 -0.45352 -0.43515 -0.40547 -0.39685 -0.39330 -0.37020 -0.36259 -0.35260 -0.33582 -0.33430 -0.30172 -0.25575 -0.24565 -0.22996 -0.22789 -0.19474 -0.19196 -0.05430 -0.03062 -0.00512 0.06389 0.08077 0.08596 0.10226 0.10730 0.11221 0.11629 0.13248 0.14827 0.15660 0.16498 0.17838 0.18812 0.19625 0.20879 0.20919 0.21083 0.22895 0.24407 0.24937 0.25880 0.26602 0.27711 0.28368 0.28999 0.30077 0.30959 0.33046 0.34457 0.36135 0.36608 0.36747 0.38089 0.39159 0.39561 0.40469 0.42396 0.43347 0.45843 0.47029 0.48092 0.51465 0.52707 0.55294 0.58266 0.58344 0.59132 0.61154 0.64100 0.66062 0.66466 0.68872 0.70731 0.73223 0.76357 0.76716 0.83295 0.84192 0.86715 0.87422 0.90077 0.93486 0.97067 0.98250 1.01293 1.03668 1.05036 1.07723 1.08039 1.12437 1.13466 1.16897 1.18586 1.19702 1.28015 1.34685 1.39742 1.43605 1.48160 1.52498 22.36532 22.45132 22.49676 22.53173 22.58284 22.64467 22.70884 31.46262 31.47726 31.52854 31.55466 31.56702 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 -0.170317 -0.083461 -0.054299 -0.069402 -0.618598 0.143154 -0.113732 0.156197 -0.231684 -0.634714 0.029879 -0.751403 0.261387 0.278897 0.239501 0.239495 0.235053 0.239757 0.235038 0.327657 0.341596 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 -0.170317 -0.083461 -0.054299 -0.069402 0.050655 0.143154 -0.113732 0.156197 0.029703 0.123179 0.029879 -0.041556 0.00000 7.88608919e-01 3.59327007e-02 6.97371396e-04 1.49727335e+02 -9.87081359e-01 1.26654102e+02 1.47311914e-03 -2.78765385e-03 5.46088589e+01 -9.4956 -2.9428 0.0007 0.0007 0.0008 7.6560 68.3626 81.9649 105.9761 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 68.3280 81.9510 105.9708 144.9952 197.2832 215.6857 255.7793 268.0397 340.4604 352.5802 478.7636 502.8901 513.8253 547.6929 587.0959 607.2691 622.1794 653.2905 666.8859 711.3642 791.7009 802.0068 819.1091 904.5207 992.5117 1017.5153 1048.9236 1053.1295 1086.4604 1125.5641 1188.2297 1241.6591 1258.6010 1306.3196 1319.6013 1364.3190 1379.7213 1404.0126 1415.0622 1432.1114 1457.4770 1467.8952 1476.6946 1482.3081 1491.5034 1554.7956 1579.0292 1630.1838 2995.5591 2995.9713 3077.3710 3086.9804 3112.5762 3127.2618 3226.1170 3538.9460 3695.5116 1.0407 1.0796 3.2814 3.6874 3.0471 5.3885 4.8465 2.7508 3.0379 5.7876 6.5549 1.2222 5.5542 1.0757 4.3088 4.2866 3.5755 4.7206 9.9674 6.9180 2.9063 8.8528 2.1360 3.2653 2.1780 3.3007 1.5819 2.1188 2.1279 1.3113 1.8748 3.5157 3.2326 5.7409 5.6192 4.7183 1.7391 3.0139 2.1790 2.0120 1.0469 1.1851 1.3555 1.0430 1.9959 5.2075 2.0691 2.6691 1.0361 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