Gaussian 09 GINC-KIMIK2065 CBGUSER 000278154 EM64L-G09RevD.01 25-Mar-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 124.0577 0 1 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-428.inp" -scrdir="/scratch/" chk=000278154.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 000278154 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 6 6 6 7 7 9 13 9 4 7 5 10 8 8 11 12 8 9 1.3671 1.0001 1.2193 1.3279 1.3753 1.3735 1.0191 1.3859 1.3632 1.0045 1.0156 1.4663 1.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 5 4 8 8 11 3 3 8 5 5 6 1 1 2 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 7 5 10 10 8 11 12 12 8 9 9 6 7 7 2 7 7 111.5299 105.391 115.8607 123.4941 120.6452 104.0668 121.0096 119.1841 119.8061 107.6505 128.1004 124.249 126.2253 107.0309 126.7438 120.0328 113.9824 125.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 4 4 3 10 4 4 11 11 12 12 3 3 9 9 3 3 8 8 1 1 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 4 4 7 7 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 7 5 10 8 9 8 8 6 7 5 7 5 7 5 6 5 6 1 2 1 2 -0.0053 179.9998 -0.0271 179.988 0.0175 -179.999 0.0247 -179.99 179.966 -0.0114 0.1091 -179.9179 179.9477 -0.0793 -0.0036 -179.9807 -179.9879 0.035 0.0025 -179.9919 179.9835 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1883 LenP2D= 7149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.07D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01446 0.01451 0.01543 0.01714 0.01777 0.01956 0.02077 0.02127 0.02178 0.02183 0.13478 0.15996 0.16027 0.16820 0.20661 0.24925 0.24995 0.25171 0.27815 0.34337 0.34610 0.39104 0.43979 0.44500 0.45141 0.45712 0.47548 0.48322 0.49953 0.52290 0.55612 0.58958 0.85558 RFO step: Lambda=-1.02844373D-06. 1 2 3 0.00111237 0.00000261 0.00000000 0.00000203 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.62945 1.88118 2.39812 2.55722 2.61180 2.62802 1.92356 2.60590 2.58137 1.91945 1.93095 2.73441 2.74346 1.89206 1.78608 2.05715 2.12160 2.10444 1.77328 2.10433 2.04994 2.12892 1.90506 2.21470 2.16343 2.16839 1.90321 2.21158 2.13173 2.00767 2.14378 -0.00078 -3.14074 -0.00134 3.14109 0.00101 -3.14099 0.00108 -3.14135 3.14109 -0.00032 0.00045 -3.14136 -3.14145 -0.00008 -0.00045 3.14134 3.14154 0.00014 -0.00041 -3.14036 3.14072 0.00076 -0.00020 0.00005 0.00030 -0.00006 0.00015 -0.00035 0.00000 0.00009 -0.00005 0.00008 0.00004 0.00016 0.00019 0.00018 0.00008 0.00001 0.00000 0.00000 0.00014 0.00003 -0.00008 0.00005 -0.00014 -0.00001 0.00015 0.00003 -0.00009 0.00006 -0.00006 0.00011 -0.00005 0.00005 -0.00005 0.00008 0.00003 -0.00006 -0.00004 -0.00006 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00007 0.00006 -0.00005 0.00012 0.00000 -0.00003 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00007 0.00015 0.00017 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00004 0.00004 -0.00008 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 0.00006 -0.00013 0.00007 0.00004 -0.00005 0.00008 0.00003 -0.00006 -0.00004 -0.00007 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00006 0.00005 -0.00004 -0.00103 0.00012 0.00053 0.00005 0.00040 -0.00104 0.00002 0.00029 -0.00007 0.00000 0.00007 0.00010 -0.00037 0.00009 -0.00004 0.00018 -0.00023 0.00005 0.00024 -0.00009 -0.00070 0.00079 -0.00020 -0.00031 0.00051 0.00018 -0.00017 0.00000 -0.00063 0.00120 -0.00056 0.00270 -0.00288 0.00355 0.00137 -0.00268 -0.00165 -0.00283 -0.00067 0.00129 0.00081 -0.00061 -0.00004 -0.00069 -0.00012 0.00121 0.00071 0.00022 -0.00028 0.00172 -0.00391 0.00289 -0.00274 -0.00090 0.00012 0.00050 0.00002 0.00038 -0.00098 0.00002 0.00026 -0.00007 0.00003 0.00008 0.00017 -0.00022 0.00027 -0.00001 0.00016 -0.00020 0.00004 0.00025 -0.00005 -0.00066 0.00070 -0.00022 -0.00029 0.00051 0.00014 -0.00018 0.00004 -0.00058 0.00106 -0.00050 0.00275 -0.00293 0.00364 0.00140 -0.00274 -0.00169 -0.00290 -0.00068 0.00132 0.00083 -0.00060 -0.00003 -0.00071 -0.00013 0.00123 0.00073 0.00022 -0.00028 0.00174 -0.00398 0.00294 -0.00278 2.62854 1.88130 2.39863 2.55724 2.61218 2.62704 1.92357 2.60616 2.58130 1.91948 1.93102 2.73458 2.74324 1.89233 1.78607 2.05731 2.12140 2.10448 1.77353 2.10428 2.04928 2.12962 1.90483 2.21441 2.16394 2.16854 1.90303 2.21162 2.13116 2.00874 2.14328 0.00197 3.13951 0.00229 -3.14070 -0.00173 3.14050 -0.00182 3.14115 -3.14077 0.00052 -0.00015 -3.14139 3.14102 -0.00021 0.00079 -3.14112 -3.14142 -0.00014 0.00133 3.13885 -3.13953 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000101 0.004543 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.532649e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 6 6 6 7 7 9 13 9 4 7 5 10 8 8 11 12 8 9 1.3914 0.9955 1.269 1.3532 1.3821 1.3907 1.0179 1.379 1.366 1.0157 1.0218 1.447 1.4518 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 9 4 3 3 5 4 8 8 11 3 3 8 5 5 6 1 1 2 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 7 5 10 10 8 11 12 12 8 9 9 6 7 7 2 7 7 108.4072 102.335 117.8659 121.5587 120.5754 101.6014 120.5691 117.4529 121.9779 109.1517 126.8927 123.9555 124.2398 109.0459 126.7143 122.1393 115.0311 122.8295 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 7 7 4 4 3 10 4 4 11 11 12 12 3 3 9 9 3 3 8 1 1 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 9 9 4 4 7 7 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 2 7 5 10 8 9 8 8 6 7 5 7 5 7 5 6 5 6 1 2 1 -0.0447 180.0486 -0.077 -180.0289 0.0577 180.0343 0.0616 180.014 -180.0287 -0.0181 0.0258 -179.9868 180.008 -0.0046 -0.0257 -180.0147 -180.0031 0.0079 -0.0236 180.0704 -180.0503 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.241511 0.000000 2.857379 3.655163 0.000000 4.133652 4.514899 1.327866 0.000000 4.631736 4.317660 2.289277 1.373502 0.000000 4.444245 2.962198 3.613511 3.505990 2.451943 0.000000 2.361313 2.378910 1.375299 2.150360 2.293744 2.529789 0.000000 3.749807 2.998363 2.294428 2.175469 1.385933 1.363174 1.466302 0.000000 1.367114 1.219327 2.539043 3.567527 3.685534 3.098619 1.448217 2.576349 0.000000 4.925599 5.510516 2.072517 1.019092 2.086143 4.435988 3.133768 3.147302 4.514050 0.000000 5.441695 3.924442 4.356492 3.980340 2.711928 1.004513 3.427955 2.068380 4.101466 4.796717 0.000000 4.166547 2.293387 4.038468 4.220031 3.344770 1.015598 2.750745 2.059086 2.805865 5.204926 1.747764 0.000000 1.000077 2.347745 3.853662 5.116355 5.529601 5.019641 3.236272 4.528138 1.967907 5.923884 6.023412 4.559899 0.000000 2.7967085 1.5148514 0.9826137 -14.02666 -10.04517 -9.99519 -9.95360 -1.04158 -1.03491 -0.94936 -0.87110 -0.82484 -0.76295 -0.65695 -0.59160 -0.56376 -0.51538 -0.48881 -0.46574 -0.45440 -0.44179 -0.41300 -0.40495 -0.34028 -0.32640 -0.28343 -0.27847 -0.26291 -0.24778 -0.24290 -0.20225 -0.08487 -0.02863 0.03819 0.04054 0.06282 0.06705 0.10105 0.14172 0.15381 0.17110 0.18755 0.20812 0.25136 0.25548 0.26588 0.28702 0.29317 0.32843 0.34472 0.38141 0.38549 0.38608 0.41803 0.43539 0.45654 0.46781 0.47595 0.50319 0.51392 0.53859 0.55113 0.57448 0.59023 0.59739 0.61823 0.63417 0.66131 0.71876 0.74336 0.77364 0.79497 0.81508 0.84544 0.86584 0.96531 0.97194 1.04209 1.04953 1.07371 1.09333 1.19984 1.34897 1.41485 1.46089 1.57633 1.70914 22.26159 22.52966 22.63320 31.30324 31.44807 31.49811 31.51762 41.46049 41.53754 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 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 -18.80596 -18.76847 -14.11694 -14.05592 -14.03744 -14.02666 -10.04517 -9.99519 -9.95360 -1.04158 -1.03491 -0.94936 -0.87110 -0.82484 -0.76295 -0.65695 -0.59160 -0.56376 -0.51538 -0.48881 -0.46574 -0.45440 -0.44179 -0.41300 -0.40495 -0.34028 -0.32640 -0.28343 -0.27847 -0.26291 -0.24778 -0.24290 -0.20225 -0.08487 -0.02863 0.03819 0.04054 0.06282 0.06705 0.10105 0.14172 0.15381 0.17110 0.18755 0.20812 0.25136 0.25548 0.26588 0.28702 0.29317 0.32843 0.34472 0.38141 0.38549 0.38608 0.41803 0.43539 0.45654 0.46781 0.47595 0.50319 0.51392 0.53859 0.55113 0.57448 0.59023 0.59739 0.61823 0.63417 0.66131 0.71876 0.74336 0.77364 0.79497 0.81508 0.84544 0.86584 0.96531 0.97194 1.04209 1.04953 1.07371 1.09333 1.19984 1.34897 1.41485 1.46089 1.57633 1.70914 22.26159 22.52966 22.63320 31.30324 31.44807 31.49811 31.51762 41.46049 41.53754 0.58054 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.05923 0.06071 -0.09755 -0.00443 -0.00657 -0.00818 -0.01644 -0.00910 -0.01187 0.00116 0.00222 0.00075 -0.00791 0.00000 0.03273 -0.00001 -0.04792 0.00000 -0.00541 0.00000 -0.00001 0.00520 -0.00309 0.00000 0.00000 0.00000 0.05217 -0.00218 0.00002 0.00451 -0.00026 -0.01989 -0.00379 -0.02312 0.02800 -0.00505 -0.00787 0.00002 0.01175 0.02424 0.00786 0.00000 0.00226 -0.01151 -0.00787 -0.00030 -0.00401 0.00429 0.00000 0.00600 0.00040 -0.00799 0.00004 0.00472 0.00000 -0.00002 -0.00219 0.00001 0.00552 -0.00475 0.00000 0.01331 -0.00514 0.01794 0.00007 -0.00636 -0.01982 0.02636 0.00469 -0.02779 0.00814 -0.03395 0.00129 0.00219 -0.01133 0.00229 0.03420 0.00178 -0.07621 0.11588 -0.00191 0.00213 0.00012 -0.00229 0.00037 -0.00256 -0.00191 -1.49912 0.86483 0.45927 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.07867 0.08057 -0.12991 -0.00587 -0.00884 -0.01095 -0.02208 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0.00005 1.35525 -0.07983 0.00094 0.12096 -0.00824 0.32070 -0.36900 0.46958 -0.70339 0.03577 -0.29033 0.00063 0.64946 -0.44584 -0.01247 0.00011 0.32838 0.09404 0.10458 0.00378 0.16615 -0.21752 0.00019 0.12657 0.35055 0.31462 -0.00164 -0.26671 -0.00112 -0.31128 0.00652 -0.00002 0.06453 -0.28571 0.00026 -0.07891 0.58485 -1.00426 -0.00266 0.28919 0.77724 -1.27174 0.12065 0.86613 -0.74081 -0.07442 -0.54672 0.28984 -0.43637 -0.10566 0.20719 0.09539 -0.16436 0.27829 -0.02481 -0.06550 -0.06479 -0.03160 0.00185 0.00554 -0.00758 -0.00747 0.00260 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13231 0.85942 0.95196 0.88075 1.01232 1.18245 1.26929 0.21896 0.38577 0.50923 1.13243 0.85927 0.96830 0.84331 1.25728 1.11218 1.04659 0.40419 0.25466 0.38472 1.15997 0.83004 0.90901 0.79576 0.84225 1.13140 0.87180 -0.05312 0.23713 0.25956 1.15931 0.83103 0.85888 0.67472 0.96072 0.96201 1.13567 0.14746 0.18395 0.40196 1.15996 0.83013 0.90342 0.78193 1.09495 0.79933 0.95311 0.26171 -0.02626 0.31950 1.15898 0.83144 0.81719 0.71564 1.01565 0.94821 1.21313 0.21145 0.17118 0.53017 1.17420 0.81419 0.75975 0.37088 0.90110 0.83230 0.90853 -0.03483 0.07679 0.27258 1.17439 0.81423 0.77863 0.27464 0.87251 0.87383 0.81163 0.11350 0.00254 0.19730 1.17451 0.81403 0.80851 0.14236 0.91103 0.83167 0.75864 0.11782 0.08450 0.15657 0.48504 0.14859 0.49495 0.17834 0.47921 0.15246 0.46900 0.14831 -0.8607 -0.7359 -0.0034 1.1325 -44.2036 -46.1057 -52.4993 -1.0709 0.0005 0.0127 3.3993 1.4972 -4.8965 -1.0709 0.0005 0.0127 33.3007 -25.2083 -0.0012 -31.7859 31.4341 -0.0047 2.8423 2.5136 -0.0243 -0.0186 -674.8236 -395.9625 -48.7286 11.5831 0.0206 -3.2597 0.0882 0.0612 0.0052 -169.0668 -146.5014 -94.1775 0.0187 0.0386 -2.0569 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.329224 0.000000 2.874418 3.678871 0.000000 4.163376 4.498029 1.353224 0.000000 4.681787 4.286240 2.350415 1.390687 0.000000 4.450385 2.872929 3.625659 3.478404 2.426380 0.000000 2.398580 2.390758 1.382106 2.130851 2.301663 2.514568 0.000000 3.764532 2.951024 2.305689 2.146376 1.378984 1.366005 1.446988 0.000000 1.391443 1.269032 2.535146 3.554013 3.690684 3.076446 1.451776 2.558930 0.000000 4.948348 5.494877 2.075856 1.017902 2.100063 4.411069 3.110513 3.120576 4.496596 0.000000 5.459000 3.842172 4.375263 3.951243 2.671697 1.015730 3.418869 2.075806 4.090211 4.769341 0.000000 4.133317 2.158548 4.023147 4.179389 3.319154 1.021812 2.713963 2.048671 2.751352 5.167107 1.781887 0.000000 0.995478 2.384431 3.859260 5.125455 5.540359 4.967421 3.238837 4.497923 1.949837 5.935003 5.982099 4.463180 0.000000 2.7686195 1.5209826 0.9816813 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= 97 97 97 98 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1883 LenP2D= 7136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -485.395557419946 -485.440743697400 -0.045186277454 -485.477268978245 -0.036525280845 -485.167567490445 0.309701487799 -485.547229383599 -0.379661893154 -485.563967919080 -0.016738535481 -485.571791008596 -0.007823089516 -485.571932823515 -0.000141814919 -485.571951609909 -0.000018786394 -485.571955670885 -0.000004060976 -485.571936205728 0.000019465157 -485.571935599364 0.000000606363 -485.571936365394 -0.000000766030 -485.571936358942 0.000000006452 -485.571936367549 -0.000000008607 -485.571936368292 -0.000000000743 -485.571936368316 -0.000000000024 -485.571936368326 -0.000000000009 -485.571936368327 -0.000000000001 -485.571936368 19 4.838413119593e+02 -2.013655113550e+03 6.062909342676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38642933e-01 -2.89533432e-01 -1.33896819e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 7 7 6 6 6 1 1 1 1 0.013175090 0.028221236 0.000000751 0.016760695 -0.070516146 -0.000002837 0.026587112 0.022120247 0.000049496 -0.000490512 -0.011840486 -0.000047067 -0.012257477 -0.026073843 0.000032752 0.000437236 0.002292456 -0.000040822 -0.023707523 -0.011489117 -0.000026290 0.005206919 0.024955195 0.000028827 -0.016349721 0.048280947 -0.000004459 0.002373643 -0.000136651 -0.000011766 -0.009646717 -0.005441790 0.000007851 0.004967515 0.001912186 0.000012374 -0.007056261 -0.002284236 0.000001189 0.070516146 0.017938344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.579389971885 -485.579399921010 -0.000009949125 -485.579395293146 0.000004627864 -485.579402094849 -0.000006801703 -485.579402390950 -0.000000296102 -485.579402411088 -0.000000020138 -485.579402418447 -0.000000007359 -485.579402418979 -0.000000000532 -485.579402419119 -0.000000000140 -485.579402419120 -0.000000000001 -485.579402419123 -0.000000000004 -485.579402419 11 4.835925808783e+02 -2.009908632222e+03 6.045705914117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 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 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 -18.815578 -18.772076 -14.115442 -14.062717 -14.043817 -14.025504 -10.049245 -9.994973 -9.956122 -1.031679 -1.020968 -0.940378 -0.870807 -0.825952 -0.760637 -0.655061 -0.590330 -0.561194 -0.511523 -0.483610 -0.460581 -0.453998 -0.438798 -0.415806 -0.395253 -0.343911 -0.325421 -0.293317 -0.280212 -0.264215 -0.256786 -0.246298 -0.203034 -0.094385 -0.037247 0.036078 0.038841 0.057282 0.067539 0.102977 0.131727 0.148269 0.160812 0.164242 0.203931 0.243970 0.256978 0.264790 0.279029 0.287534 0.329025 0.340551 0.376667 0.382811 0.386569 0.418200 0.431298 0.456231 0.459646 0.472158 0.501948 0.511043 0.514988 0.547379 0.571865 0.583595 0.593561 0.603275 0.629132 0.656129 0.715300 0.735374 0.780484 0.786524 0.818741 0.844367 0.883787 0.963650 0.972604 1.027305 1.040746 1.073664 1.101335 1.192968 1.350658 1.408797 1.462279 1.581160 1.700341 22.251164 22.523781 22.637713 31.310899 31.447940 31.483766 31.514431 41.454363 41.527000 29.115961 29.117685 22.045699 22.047466 22.048074 22.046425 15.957836 15.955786 15.952517 2.008441 2.441649 2.817941 2.014171 2.162736 1.945759 1.823675 1.771905 1.793776 1.717916 1.788522 1.803656 1.773121 1.298477 2.423338 1.644865 2.372217 1.492229 2.012403 2.348736 1.774034 1.972832 2.486114 1.820329 2.270494 2.209314 1.593987 1.773229 2.252646 1.460837 1.818990 2.490648 1.953374 2.480336 2.392703 2.153350 1.764343 1.227548 1.474483 1.769923 1.724758 1.382745 2.185390 2.635284 1.930695 1.604876 2.450724 2.949272 1.856872 2.915396 2.113155 1.879963 2.999412 2.041363 2.034293 1.857964 2.137223 1.946848 2.540492 2.624664 2.599721 2.444227 2.673252 2.808932 2.607315 3.003703 2.824827 3.086324 2.723490 3.008008 2.633510 2.830762 2.731427 2.723238 3.442086 3.784931 3.967755 3.943955 4.874496 5.146745 57.417929 57.400467 57.388886 80.100706 80.068369 80.046108 80.067622 105.853911 105.842464 4.835925808783D+02 PT223.800S 2018-03-25T18:25:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.402454 -0.262948 0.016186 -0.315703 -0.077782 -0.613047 -0.075506 0.086803 0.200366 0.366362 0.326707 0.368322 0.382693 0.00000 -14.02550 -10.04924 -9.99497 -9.95612 -1.03168 -1.02097 -0.94038 -0.87081 -0.82595 -0.76064 -0.65506 -0.59033 -0.56119 -0.51152 -0.48361 -0.46058 -0.45400 -0.43880 -0.41581 -0.39525 -0.34391 -0.32542 -0.29332 -0.28021 -0.26422 -0.25679 -0.24630 -0.20303 -0.09438 -0.03725 0.03608 0.03884 0.05728 0.06754 0.10298 0.13173 0.14827 0.16081 0.16424 0.20393 0.24397 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0.26157 -0.02330 0.00053 0.11991 0.35925 0.34654 -0.35960 0.00022 -0.00033 -0.33807 -0.09291 0.00105 0.14828 -0.32593 0.00102 0.08096 0.50354 -1.03494 0.00530 0.26466 0.95532 -1.08496 -0.58655 -0.65862 0.68726 -0.32434 -0.69684 0.22660 -0.44218 -0.11015 0.20468 0.08004 -0.14287 0.28416 -0.02720 0.07402 -0.05980 -0.03276 0.00206 0.00511 -0.00674 -0.01189 0.00163 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13237 0.85935 0.95661 0.89208 1.01043 1.16151 1.27100 0.21857 0.38630 0.50909 1.13252 0.85921 0.97085 0.86768 1.26623 1.06442 1.04654 0.43255 0.25647 0.40179 1.16010 0.82991 0.91832 0.81778 0.82508 1.11319 0.86981 -0.03774 0.23150 0.26359 1.15936 0.83100 0.85873 0.68756 0.95437 0.95555 1.12865 0.15918 0.18961 0.40959 1.16004 0.83003 0.91053 0.79593 1.08276 0.79128 0.95157 0.24690 -0.01449 0.31656 1.15901 0.83142 0.81724 0.72528 1.01500 0.94453 1.20679 0.22060 0.17243 0.52813 1.17420 0.81417 0.76200 0.36071 0.90137 0.83664 0.90658 -0.05258 0.06901 0.26947 1.17438 0.81419 0.78170 0.26168 0.87577 0.87795 0.81312 0.09875 -0.00043 0.19508 1.17460 0.81404 0.80638 0.19093 0.89631 0.81692 0.74430 0.11565 0.07174 0.16834 0.48739 0.15127 0.48945 0.18282 0.47388 0.15343 0.47301 0.14352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.397310 -0.298259 0.008468 -0.333606 -0.071107 -0.620432 -0.041576 0.107797 0.200800 0.361336 0.327730 0.372691 0.383469 0.00000 -3.54416787e-01 -2.41979174e-01 3.12898944e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9008 -0.6150 0.0008 1.0908 -44.1251 -47.1028 -52.6909 -0.9611 -0.0037 0.0030 3.8479 0.8701 -4.7180 -0.9611 -0.0037 0.0030 32.8899 -24.1716 0.0105 -31.7177 29.9321 -0.0011 2.7128 2.5164 0.0033 -0.0186 -671.4312 -406.9391 -48.9940 7.5542 -0.0511 -2.1870 0.0105 0.0305 -0.0251 -173.7563 -146.7819 -94.9606 -0.0024 0.0085 -1.8394 0 -485.5794024 2.263E-9 1.704E-4 2.8607824,0.6469037,-3.5076861,-0.714563,-0.0027784,0.0022589 C01 [X(C3H4N4O2)] -0.3544168 -0.2419792 0.0003129 @ -0.000086690 -0.000311555 0.000056253 0.000117913 -0.000278935 0.000084986 -0.000190626 0.000056777 0.000169678 -0.000087876 -0.000286475 -0.000127473 0.000103159 0.000454655 0.000073164 -0.000043909 0.000035612 -0.000010021 0.000068601 -0.000100884 -0.000031944 -0.000050740 -0.000249566 0.000033924 0.000107579 0.000599554 -0.000216471 -0.000002136 -0.000000549 -0.000029192 -0.000069545 -0.000044688 0.000007590 0.000060631 0.000048396 -0.000012842 0.000073640 0.000077657 0.000002347 124.0577 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278154 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.0577 0 1 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000278154-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 000278154 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 (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| 0.000595 0.000170 0.001399 0.000625 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.191400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.1660854050 98 232 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.329224 0.000000 2.874418 3.678871 0.000000 4.163376 4.498029 1.353223 0.000000 4.681787 4.286240 2.350414 1.390687 0.000000 4.450384 2.872928 3.625658 3.478403 2.426381 0.000000 2.398580 2.390758 1.382106 2.130851 2.301663 2.514568 0.000000 3.764532 2.951024 2.305688 2.146376 1.378984 1.366004 1.446988 0.000000 1.391444 1.269032 2.535146 3.554013 3.690684 3.076445 1.451776 2.558930 0.000000 4.948348 5.494877 2.075856 1.017902 2.100064 4.411069 3.110514 3.120576 4.496596 0.000000 5.459000 3.842173 4.375262 3.951243 2.671697 1.015731 3.418869 2.075806 4.090210 4.769341 0.000000 4.133317 2.158548 4.023146 4.179388 3.319154 1.021812 2.713962 2.048671 2.751351 5.167107 1.781887 0.000000 0.995478 2.384431 3.859260 5.125454 5.540359 4.967420 3.238836 4.497923 1.949837 5.935002 5.982099 4.463179 0.000000 C3H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0577 AuxInfo=1/0/N:7,8,9,6,3,5,4,1,2/CRV:1.3,2.3,3.3,5.2,6.2,9.1/rA:13OO1N2NN2NC3C3C3HHHH/rB:;;s3;s4;;s3;s5s6s7;s1s2s7;s4;s6;s6;s1;/rC:;;;;;;;;;;;;; 2.7686201 1.5209826 0.9816814 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= 1953 NPrTT= 10354 LenC2= 1883 LenP2D= 7136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.14D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -485.402206342064 -485.438122440995 -0.035916098931 -485.460149847110 -0.022027406115 -485.168662529456 0.291487317653 -485.561199397520 -0.392536868063 -485.576195744862 -0.014996347343 -485.579028624872 -0.002832880010 -485.579376652606 -0.000348027734 -485.579413597296 -0.000036944690 -485.579420172279 -0.000006574983 -485.579402830174 0.000017342105 -485.579402442977 0.000000387197 -485.579402966635 -0.000000523658 -485.579402967555 -0.000000000920 -485.579402983945 -0.000000016390 -485.579402984418 -0.000000000473 -485.579402984448 -0.000000000030 -485.579402984479 -0.000000000031 -485.579402984477 0.000000000002 -485.579402984 19 4.835925785322e+02 -2.009908679326e+03 6.045706124043e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12723483. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.65D+02 1.30D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 1.42D+02 2.98D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 6.94D-01 1.09D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 9.85D-04 4.37D-03. 34 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 2.72D-07 8.16D-05. 9 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 1.72D-11 8.04D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 2.64D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.892 0.558 79.715 0.007 0.007 28.531 196.693 6.733 184.688 0.023 0.023 40.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT232.300S 2018-03-25T18:26:33.000+02:00 -18.81558 -18.77208 -14.11544 -14.06272 -14.04382 -14.02550 -10.04924 -9.99497 -9.95612 -1.03168 -1.02097 -0.94038 -0.87081 -0.82595 -0.76064 -0.65506 -0.59033 -0.56119 -0.51152 -0.48361 -0.46058 -0.45400 -0.43880 -0.41581 -0.39525 -0.34391 -0.32542 -0.29332 -0.28021 -0.26422 -0.25679 -0.24630 -0.20303 -0.09438 -0.03725 0.03608 0.03884 0.05728 0.06754 0.10298 0.13173 0.14827 0.16081 0.16424 0.20393 0.24397 0.25698 0.26479 0.27903 0.28753 0.32902 0.34055 0.37667 0.38281 0.38657 0.41820 0.43130 0.45623 0.45965 0.47216 0.50195 0.51104 0.51499 0.54738 0.57187 0.58359 0.59356 0.60327 0.62913 0.65613 0.71530 0.73537 0.78048 0.78652 0.81874 0.84437 0.88379 0.96365 0.97260 1.02730 1.04075 1.07366 1.10133 1.19297 1.35066 1.40879 1.46228 1.58116 1.70034 22.25116 22.52378 22.63771 31.31090 31.44794 31.48377 31.51443 41.45436 41.52700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C H H H H -0.397311 -0.298257 0.008467 -0.333605 -0.071105 -0.620432 -0.041578 0.107795 0.200799 0.361336 0.327730 0.372691 0.383470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N N C C C -0.013841 -0.298257 0.008467 0.027731 -0.071105 0.079989 -0.041578 0.107795 0.200799 0.00000 -3.52964512e-01 2.44099689e-01 -3.12666131e-04 9.18916760e+01 5.57553703e-01 7.97154730e+01 7.17722161e-03 6.64137179e-03 2.85306733e+01 -2.5874 -0.0004 0.0005 0.0005 10.5756 13.0137 95.9364 181.2475 185.0893 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 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 95.9344 181.2474 185.0892 313.9753 326.4189 425.5892 458.6240 510.6920 558.1191 583.7282 616.4645 649.4312 666.0642 684.2530 743.1151 771.7877 921.0696 992.9104 1027.1983 1116.3937 1151.3155 1203.5825 1286.9657 1343.6832 1422.6738 1472.3757 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