Gaussian 09 GINC-KIMIK2022 CBGUSER 000248966 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 150.0718 0 1 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15327.inp" -scrdir="/scratch/" chk=000248966.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 000248966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 7 9 12 9 10 14 11 15 16 8 11 10 13 1.211 1.2094 1.218 1.3939 1.436 1.0322 1.4104 1.4435 1.0316 1.3809 1.0122 1.0063 1.3553 1.5239 1.4626 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 10 11 11 15 4 4 8 7 7 10 1 1 4 2 2 5 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 12 12 10 14 14 15 16 16 8 11 11 10 13 13 4 5 5 5 8 8 6 7 7 121.9132 119.9959 117.8728 124.899 117.0149 118.0802 119.4275 123.8001 116.7722 121.6066 113.9149 124.4754 121.6398 123.5319 114.8156 120.3197 124.3238 115.3537 117.4717 127.9504 114.5768 122.0918 121.4105 116.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 10 10 14 14 9 9 14 14 15 15 16 16 4 4 11 11 4 4 8 8 7 7 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 11 11 11 11 10 10 10 10 8 11 8 11 1 5 1 5 1 4 1 4 2 8 2 8 3 7 3 7 10 13 10 13 3 6 3 6 2 5 2 5 -0.4094 178.9791 -174.9269 4.4616 -179.5123 1.062 -4.8833 175.6909 179.3303 -1.27 0.24 179.6397 -179.5779 0.7754 -0.4964 179.8568 -1.7737 179.8318 178.4148 0.0203 -0.1396 178.4955 -179.4615 -0.8264 -30.1845 148.2217 149.1837 -32.41 -179.6234 -0.0208 1.6301 -178.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2749 LenP2D= 10050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.28D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.01173 0.01261 0.01323 0.01364 0.01487 0.01594 0.01782 0.01938 0.01973 0.02140 0.04551 0.04692 0.13025 0.15403 0.16011 0.16042 0.16062 0.22272 0.23499 0.23584 0.24643 0.25111 0.25227 0.26662 0.27494 0.30220 0.34900 0.35697 0.36452 0.38590 0.41534 0.42517 0.42731 0.45079 0.45910 0.46862 0.48702 0.52375 0.81685 0.96398 0.99577 RFO step: Lambda=-1.15038320D-06. 1 2 3 0.00140422 0.00000141 0.00000000 0.00000332 0.00000306 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.37222 2.38709 2.40070 2.62329 2.65966 1.94484 2.66443 2.69545 1.93705 2.59433 1.92724 1.92288 2.60183 2.86632 2.77400 2.06104 2.16829 2.03994 2.07495 2.22959 2.01828 2.03531 2.05679 2.15077 2.07562 2.11300 1.95088 2.21930 2.09975 2.15840 2.02503 2.15377 2.15957 1.96985 2.10940 2.18791 1.98588 2.14936 2.08018 2.05365 0.00049 -3.14120 -3.14034 0.00115 3.14068 -0.00053 -0.00168 3.14029 -3.14109 0.00013 0.00021 3.14142 3.14070 0.00029 -0.00059 -3.14101 0.00009 3.14097 3.13943 -0.00288 -0.00001 3.13991 -3.14149 -0.00157 -0.00335 3.13893 3.13814 -0.00277 -3.14070 -0.00034 0.00244 -3.14039 0.00050 0.00028 0.00009 -0.00022 0.00007 0.00001 -0.00026 0.00002 0.00001 -0.00005 -0.00005 -0.00002 0.00021 0.00013 -0.00011 -0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00008 -0.00007 0.00004 -0.00014 0.00009 -0.00003 0.00007 -0.00004 -0.00004 -0.00010 0.00014 -0.00011 0.00005 0.00005 -0.00010 0.00008 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00034 0.00020 0.00008 -0.00042 -0.00001 -0.00005 -0.00029 -0.00003 0.00007 0.00006 -0.00003 0.00002 0.00034 0.00005 0.00002 -0.00001 0.00008 0.00052 -0.00061 0.00020 0.00009 -0.00029 0.00012 -0.00054 0.00040 0.00002 -0.00016 0.00014 -0.00011 -0.00033 0.00043 -0.00004 0.00012 -0.00008 -0.00015 0.00027 -0.00012 0.00027 -0.00029 -0.00001 -0.00041 -0.00034 0.00083 0.00091 -0.00006 0.00036 -0.00132 -0.00090 0.00019 -0.00024 0.00018 -0.00025 0.00003 0.00014 0.00004 0.00015 -0.00171 -0.00052 -0.00026 0.00092 0.00028 0.00066 0.00020 0.00057 0.00083 -0.00031 0.00091 -0.00023 -0.00003 -0.00015 -0.00037 -0.00049 0.00040 0.00020 0.00005 -0.00030 0.00023 0.00004 -0.00055 0.00015 0.00000 -0.00013 -0.00009 -0.00003 0.00027 0.00052 -0.00033 -0.00003 -0.00003 0.00044 -0.00040 -0.00020 0.00054 -0.00035 0.00028 -0.00075 0.00047 -0.00009 0.00053 -0.00043 -0.00004 -0.00068 0.00071 -0.00044 0.00025 0.00019 -0.00038 0.00021 0.00017 -0.00008 0.00020 -0.00012 -0.00039 -0.00050 -0.00096 -0.00106 0.00287 -0.00078 0.00344 -0.00021 -0.00166 0.00200 -0.00202 0.00164 0.00070 -0.00186 0.00106 -0.00149 0.00059 0.00029 0.00125 0.00095 0.00056 0.00109 0.00068 0.00120 0.00052 0.00081 0.00041 0.00070 -0.00224 0.00045 -0.00272 -0.00004 0.00074 0.00040 0.00013 -0.00072 0.00021 -0.00002 -0.00084 0.00012 0.00006 -0.00007 -0.00013 -0.00001 0.00060 0.00057 -0.00031 -0.00003 0.00005 0.00096 -0.00101 0.00001 0.00063 -0.00064 0.00040 -0.00128 0.00088 -0.00007 0.00036 -0.00029 -0.00014 -0.00100 0.00115 -0.00048 0.00037 0.00011 -0.00053 0.00048 0.00005 0.00020 -0.00008 -0.00012 -0.00081 -0.00083 -0.00013 -0.00015 0.00281 -0.00042 0.00212 -0.00111 -0.00148 0.00177 -0.00185 0.00139 0.00072 -0.00172 0.00110 -0.00135 -0.00111 -0.00023 0.00099 0.00187 0.00084 0.00174 0.00087 0.00178 0.00135 0.00051 0.00132 0.00047 -0.00227 0.00031 -0.00310 -0.00053 2.37296 2.38749 2.40083 2.62257 2.65988 1.94483 2.66359 2.69557 1.93712 2.59427 1.92711 1.92287 2.60244 2.86689 2.77370 2.06101 2.16834 2.04090 2.07394 2.22960 2.01891 2.03467 2.05719 2.14949 2.07650 2.11293 1.95124 2.21901 2.09961 2.15740 2.02618 2.15329 2.15994 1.96996 2.10887 2.18839 1.98593 2.14956 2.08010 2.05352 -0.00031 3.14116 -3.14047 0.00100 -3.13969 -0.00095 0.00044 3.13918 3.14062 0.00189 -0.00164 -3.14037 3.14143 -0.00144 0.00051 3.14083 -0.00102 3.14074 3.14042 -0.00101 0.00083 -3.14153 -3.14062 0.00021 -0.00200 3.13943 3.13946 -0.00229 3.14022 -0.00004 -0.00066 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000097 0.004230 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310871e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 7 9 12 9 10 14 11 15 16 8 11 10 13 1.2553 1.2632 1.2704 1.3882 1.4074 1.0292 1.41 1.4264 1.025 1.3729 1.0198 1.0175 1.3768 1.5168 1.4679 1.0907 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 9 9 9 10 11 11 15 4 4 8 7 7 10 1 1 4 2 2 5 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 12 12 10 14 14 15 16 16 8 11 11 10 13 13 4 5 5 5 8 8 6 7 7 124.2341 116.8797 118.8861 127.7462 115.6389 116.6149 117.8453 123.23 118.9245 121.0663 111.7773 127.1565 120.3069 123.6673 116.0257 123.402 123.734 112.8641 120.8597 125.3578 113.7825 123.149 119.1857 117.6653 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 9 9 12 12 7 7 12 12 10 10 14 14 9 9 14 14 15 15 16 16 4 4 11 11 4 4 8 8 7 7 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 11 11 11 11 10 10 10 8 11 8 11 1 5 1 5 1 4 1 4 2 8 2 8 3 7 3 7 10 13 10 13 3 6 3 6 2 5 2 0.0283 180.0228 -179.9284 0.0661 -180.052 -0.0304 -0.0961 179.9255 180.0289 0.0072 0.0119 -180.0098 179.9491 0.0164 -0.0338 180.0336 0.0052 179.9641 179.8761 -0.1651 -0.0006 -180.0962 -179.9941 -0.0897 -0.1921 179.8473 179.8019 -0.1586 180.0513 -0.0195 0.1399 -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 0 150.0718 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.590467 0.000000 4.932440 5.934300 0.000000 2.298837 4.059561 2.798787 0.000000 2.319940 2.270896 4.983486 2.405409 0.000000 5.897897 5.280999 2.275398 3.625472 5.127742 0.000000 3.566296 3.598871 2.395977 1.393871 2.778415 2.470943 0.000000 4.073969 2.403606 3.589490 2.399933 2.445174 2.982187 1.355266 0.000000 1.211039 3.585896 4.215282 1.436026 1.410410 4.884188 2.474128 2.864020 0.000000 3.645719 1.209402 4.823706 2.853590 1.443484 4.419192 2.460778 1.462562 2.530319 0.000000 4.743229 4.946975 1.218018 2.446926 4.296719 1.380852 1.523935 2.548981 3.807833 3.894623 0.000000 2.534803 5.089299 2.480544 1.032183 3.337594 3.859782 2.108751 3.324486 2.124500 3.883594 2.577952 0.000000 5.162366 2.663924 3.966233 3.407684 3.412872 2.806302 2.157498 1.089426 3.951948 2.159489 2.841150 4.253232 0.000000 2.563159 2.492334 5.986972 3.336728 1.031644 6.142472 3.810051 3.384837 2.091739 2.133039 5.327629 4.187808 4.265222 0.000000 6.741591 6.268310 2.529912 4.458883 6.114381 1.012195 3.403597 3.977680 5.786781 5.423843 2.074783 4.526684 3.726690 7.134815 0.000000 6.104503 4.798772 3.191505 3.938508 5.003290 1.006298 2.672744 2.741720 5.012118 4.100363 2.113148 4.378567 2.329682 5.968605 1.718951 0.000000 1.7007420 0.8510514 0.5807875 -14.05316 -10.06227 -10.04877 -10.03324 -10.00512 -9.94124 -1.02150 -1.01457 -1.00134 -0.91226 -0.86707 -0.85928 -0.75213 -0.66488 -0.61399 -0.58567 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-1.79268 1.02728 -0.61342 -0.02975 -0.05445 0.42773 0.06263 0.56081 0.34936 -0.45207 0.42807 -0.14219 -0.05336 0.07957 0.00173 0.04437 -0.03531 -0.00843 0.02713 -0.03944 0.02454 0.03325 0.00935 -0.00154 0.01111 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13244 0.85925 0.97300 0.82759 1.22251 1.11637 1.07673 0.34440 0.29840 0.34732 1.13243 0.85923 0.97314 0.83035 1.26628 1.10258 1.04466 0.38055 0.27885 0.33015 1.13244 0.85924 0.97200 0.84273 1.28664 1.03695 1.08587 0.41571 0.32237 0.26346 1.15915 0.83112 0.82544 0.75786 0.96179 1.04178 1.11343 0.10651 0.26577 0.38131 1.15924 0.83106 0.83427 0.72750 0.99071 1.00937 1.10345 0.23292 0.15764 0.36516 1.15911 0.83132 0.82809 0.71622 0.99000 1.13670 1.02551 0.21961 0.45799 0.24956 1.17441 0.81404 0.77197 0.32157 0.88914 0.86996 0.80944 -0.06019 -0.02628 0.12629 1.17422 0.81416 0.74348 0.53619 0.90161 0.91499 0.85913 0.10906 0.11715 0.22389 1.17442 0.81439 0.79292 0.12842 0.85215 0.85539 0.81343 0.16810 0.11703 0.13990 1.17450 0.81408 0.79691 0.19492 0.91355 0.82131 0.78048 0.10731 0.08052 0.12721 1.17448 0.81409 0.79405 0.20650 0.89833 0.78344 0.83494 0.14181 0.13667 0.06251 0.47255 0.15560 0.50872 0.23246 0.47778 0.15787 0.48951 0.16242 0.49603 0.16586 3.8929 -0.5137 2.4053 4.6048 -57.9526 -73.1417 -67.1141 -2.4910 8.7235 6.5365 8.1168 -7.0722 -1.0447 -2.4910 8.7235 6.5365 39.7292 -42.1001 30.0047 26.2627 -36.5980 43.6589 6.4706 -18.7036 6.2044 -13.3964 -1144.3292 -595.1300 -298.0410 -35.6159 93.5436 -44.2315 183.4887 43.4590 167.8448 -415.1066 -316.0152 -159.9487 108.8536 12.0799 -31.8365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.691645 0.000000 4.770962 6.051291 0.000000 2.345627 4.096615 2.657411 0.000000 2.351523 2.340639 4.886493 2.347537 0.000000 6.002399 5.330713 2.325088 3.660592 5.133872 0.000000 3.621076 3.646503 2.407042 1.388185 2.740418 2.473679 0.000000 4.145788 2.428290 3.698197 2.407341 2.424480 2.988170 1.376831 0.000000 1.255323 3.669502 4.054551 1.407434 1.409958 4.923257 2.471078 2.890501 0.000000 3.687654 1.263195 4.869302 2.835023 1.426369 4.452970 2.467860 1.467938 2.546523 0.000000 4.744001 5.011595 1.270395 2.406253 4.244389 1.372861 1.516790 2.592110 3.760090 3.915997 0.000000 2.599813 5.125487 2.189590 1.029168 3.294799 3.834183 2.068358 3.312515 2.107011 3.863410 2.465518 0.000000 5.235846 2.677948 4.157585 3.416826 3.403171 2.781193 2.179480 1.090656 3.980525 2.179299 2.913197 4.237566 0.000000 2.553435 2.539079 5.872078 3.270223 1.025044 6.148005 3.765444 3.353290 2.071093 2.096486 5.267711 4.140845 4.245844 0.000000 6.801270 6.343999 2.549040 4.460998 6.108815 1.019850 3.400134 4.007511 5.791728 5.471181 2.057374 4.451947 3.758815 7.128889 0.000000 6.300476 4.803336 3.249283 4.030797 5.052818 1.017543 2.680318 2.686980 5.124965 4.121679 2.109786 4.426645 2.132766 6.023173 1.754796 0.000000 1.6506793 0.8682280 0.5689639 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2751 LenP2D= 10051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.34D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -582.481771679225 -582.533750138456 -0.051978459231 -582.697811756069 -0.164061617613 -581.812711535223 0.885100220846 -582.731043170717 -0.918331635494 -582.806230876991 -0.075187706274 -582.813644519825 -0.007413642834 -582.814124354853 -0.000479835028 -582.814185927474 -0.000061572621 -582.814194320598 -0.000008393125 -582.814192071277 0.000002249321 -582.814189902388 0.000002168889 -582.814192329311 -0.000002426922 -582.814192377349 -0.000000048038 -582.814192393830 -0.000000016481 -582.814192396224 -0.000000002394 -582.814192396274 -0.000000000050 -582.814192396295 -0.000000000021 -582.814192396297 -0.000000000002 -582.814192396 19 5.808080123531e+02 -2.542634795189e+03 7.900819012917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384512. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53157940e+00 -2.02120320e-01 9.46305627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.042826214 0.045842108 -0.026582819 -0.026351811 -0.065065766 0.038361768 0.016925050 0.038225325 -0.056939547 -0.003285497 -0.013856934 0.005651159 0.018501381 0.007782389 -0.005161438 -0.003610707 -0.003115111 0.000472060 0.009540690 0.019018680 -0.007498088 -0.005903047 -0.016606047 0.011037794 0.036775490 -0.031231754 0.017997091 0.010152483 0.056139412 -0.032639120 -0.015396142 -0.030952418 0.049563554 -0.003065101 -0.004942970 0.002919692 0.002769515 0.000119181 -0.000825482 0.006646112 0.000319766 -0.000327915 0.006106546 0.002600434 -0.004876502 -0.006978747 -0.004276294 0.008847793 0.065065766 0.024406198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.829193257107 -582.829219093182 -0.000025836075 -582.829213574110 0.000005519071 -582.829219690479 -0.000006116369 -582.829219829733 -0.000000139254 -582.829219869950 -0.000000040216 -582.829219872036 -0.000000002086 -582.829219872153 -0.000000000117 -582.829219872191 -0.000000000038 -582.829219872182 0.000000000009 -582.829219872 10 5.803289408439e+02 -2.536108514013e+03 7.870469297457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384302. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -18.780923 -18.765220 -18.762562 -14.078664 -14.067397 -14.066532 -10.065656 -10.055913 -10.037490 -10.012662 -9.951958 -1.005544 -0.993581 -0.971752 -0.914962 -0.875170 -0.864416 -0.755780 -0.672672 -0.627160 -0.592915 -0.564231 -0.541289 -0.525547 -0.483920 -0.455007 -0.449372 -0.419240 -0.409835 -0.395155 -0.384365 -0.373478 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1.909994 1.796924 1.416156 1.508945 1.600419 1.685769 1.772660 1.230433 1.561716 1.426639 2.443724 2.341662 1.559776 2.401307 1.592194 2.021335 2.382465 2.166946 2.391801 1.841145 2.455378 1.926283 2.236048 2.304907 1.369083 1.580709 2.287685 1.333445 1.636242 2.389453 1.536914 2.030926 1.507313 2.715611 1.610704 1.476257 1.165617 1.840324 1.962890 1.226947 1.058939 2.180700 1.873180 1.336579 2.398445 1.421838 2.170620 1.386620 2.364313 1.561635 2.617421 3.030700 2.214319 3.513907 1.955721 2.613313 2.769147 2.090089 3.149929 2.397671 2.243722 2.230445 2.752343 2.494561 2.463573 2.595287 2.635181 2.781978 2.792509 2.659708 2.791173 2.734834 2.715934 2.948443 2.614714 3.127722 2.677899 2.935955 2.885292 2.883741 2.897955 2.618547 2.720051 2.919363 3.387487 3.337376 3.906724 5.117318 5.151923 5.189245 57.411725 57.398974 57.404449 57.384898 57.393941 80.074060 80.075486 80.075086 105.845640 105.845091 105.843265 5.803289408439D+02 PT601.300S 2018-01-26T13:56:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.198022 -0.198224 -0.217416 -0.444158 -0.411320 -0.614100 0.309649 -0.393882 0.143850 0.189216 0.153203 0.371849 0.258822 0.364356 0.348073 0.338104 0.00000 -14.06653 -10.06566 -10.05591 -10.03749 -10.01266 -9.95196 -1.00554 -0.99358 -0.97175 -0.91496 -0.87517 -0.86442 -0.75578 -0.67267 -0.62716 -0.59291 -0.56423 -0.54129 -0.52555 -0.48392 -0.45501 -0.44937 -0.41924 -0.40984 -0.39515 -0.38436 -0.37348 -0.37289 -0.33402 -0.27393 -0.26089 -0.25950 -0.25183 -0.23902 -0.22879 -0.12717 -0.05374 -0.02662 0.01234 0.05171 0.05374 0.06572 0.07400 0.11031 0.11549 0.13339 0.14802 0.15282 0.18783 0.19191 0.21486 0.23885 0.24755 0.25333 0.27630 0.28754 0.29415 0.30815 0.31666 0.32668 0.33416 0.36084 0.37287 0.38831 0.40037 0.41468 0.44116 0.45220 0.46105 0.47311 0.51137 0.51198 0.52995 0.54411 0.59838 0.60037 0.66791 0.68353 0.71146 0.73582 0.75220 0.75270 0.75696 0.77343 0.78199 0.82280 0.84225 0.84702 0.87048 0.90208 0.91738 0.95801 0.97258 0.98886 1.03982 1.04732 1.15872 1.25826 1.31320 1.33692 1.40723 1.61909 1.66824 1.68001 22.23314 22.37542 22.44736 22.51732 22.65728 31.40645 31.42035 31.46131 41.51092 41.51779 41.53956 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 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 -18.78092 -18.76522 -18.76256 -14.07866 -14.06740 -14.06653 -10.06566 -10.05591 -10.03749 -10.01266 -9.95196 -1.00554 -0.99358 -0.97175 -0.91496 -0.87517 -0.86442 -0.75578 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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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13253 0.85917 0.97686 0.85012 1.20028 1.10702 1.07017 0.35334 0.33211 0.34700 1.13254 0.85915 0.97703 0.85655 1.26595 1.05431 1.04881 0.40174 0.29675 0.34377 1.13253 0.85917 0.97381 0.86864 1.29858 1.03376 1.03935 0.45076 0.27854 0.33510 1.15911 0.83112 0.82676 0.74785 0.97483 1.05956 1.09951 0.09239 0.27901 0.34987 1.15921 0.83107 0.83430 0.71968 1.00389 1.02555 1.08395 0.23218 0.18363 0.31737 1.15910 0.83132 0.82632 0.72554 0.98649 1.05199 1.10922 0.21475 0.29840 0.40074 1.17442 0.81406 0.77110 0.33525 0.88275 0.86270 0.81938 -0.05189 -0.00548 0.09406 1.17427 0.81415 0.74602 0.54260 0.90114 0.89128 0.86003 0.08657 0.12130 0.19983 1.17445 0.81442 0.79257 0.13348 0.85257 0.83778 0.81554 0.17479 0.12848 0.13349 1.17454 0.81412 0.79431 0.21605 0.90281 0.80894 0.77878 0.11909 0.08647 0.12466 1.17452 0.81412 0.79399 0.20856 0.89156 0.81830 0.78228 0.13545 0.08168 0.11844 0.46917 0.14674 0.50991 0.25576 0.48144 0.15087 0.48415 0.16020 0.49070 0.17111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.228613 -0.236602 -0.270248 -0.419994 -0.390846 -0.603872 0.303672 -0.337187 0.142422 0.180212 0.181105 0.384096 0.234336 0.367691 0.355644 0.338184 0.00000 1.85640237e+00 -6.60495082e-01 6.31684447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7185 -1.6788 1.6056 5.2593 -56.7508 -75.3069 -68.5745 -6.2392 5.7079 7.6149 10.1266 -8.4295 -1.6971 -6.2392 5.7079 7.6149 56.6886 -57.7118 17.3480 19.9795 -47.1308 31.9457 14.9132 -20.9342 8.5121 -18.5017 -1108.3085 -628.9972 -319.3014 -82.7606 38.4851 -92.9666 210.8535 -4.2363 190.2356 -423.6934 -326.5932 -172.1271 115.2884 13.0651 -31.0309 0 -582.8292199 4.971E-9 1.963E-4 7.5288893,-6.2671469,-1.2617424,-4.6387293,4.2436785,5.6614716 C01 [X(C5H5N3O3)] 1.8564024 -0.6604951 0.6316844 @ -0.000244324 0.000332502 -0.000296056 -0.000185224 -0.000221175 0.000061697 0.000001394 0.000095506 -0.000020086 0.000273358 -0.000141817 0.000143274 0.000029293 0.000247160 -0.000237322 0.000187314 0.000050273 0.000024358 -0.000173431 0.000308565 -0.000225054 -0.000277460 -0.000323028 0.000112679 0.000127795 -0.000563959 0.000454525 0.000313742 0.000320906 -0.000019353 0.000120314 -0.000213950 0.000022674 -0.000079862 0.000042257 -0.000025780 0.000083834 0.000094831 -0.000000462 -0.000006028 -0.000063497 0.000049315 -0.000057554 0.000004097 -0.000013986 -0.000113159 0.000031330 -0.000030423 150.0718 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000248966 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.0718 0 1 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15824.inp" -scrdir="/scratch/" chk=000248966-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 000248966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000543 0.000200 0.009134 0.002531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.572153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.9034066652 120 284 120 40 40 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.691645 0.000000 4.770962 6.051291 0.000000 2.345628 4.096615 2.657410 0.000000 2.351523 2.340639 4.886493 2.347537 0.000000 6.002400 5.330713 2.325089 3.660592 5.133872 0.000000 3.621077 3.646503 2.407042 1.388185 2.740418 2.473678 0.000000 4.145789 2.428290 3.698197 2.407341 2.424481 2.988170 1.376831 0.000000 1.255323 3.669503 4.054550 1.407434 1.409958 4.923257 2.471078 2.890502 0.000000 3.687654 1.263195 4.869301 2.835022 1.426370 4.452970 2.467859 1.467938 2.546524 0.000000 4.744001 5.011595 1.270394 2.406253 4.244390 1.372861 1.516791 2.592111 3.760090 3.915997 0.000000 2.599813 5.125487 2.189590 1.029168 3.294799 3.834183 2.068359 3.312515 2.107010 3.863409 2.465518 0.000000 5.235846 2.677948 4.157585 3.416825 3.403172 2.781192 2.179479 1.090655 3.980525 2.179299 2.913197 4.237565 0.000000 2.553435 2.539079 5.872077 3.270223 1.025043 6.148005 3.765444 3.353291 2.071094 2.096486 5.267711 4.140844 4.245843 0.000000 6.801270 6.343999 2.549040 4.460997 6.108816 1.019850 3.400134 4.007511 5.791728 5.471181 2.057374 4.451947 3.758814 7.128888 0.000000 6.300476 4.803335 3.249283 4.030796 5.052818 1.017542 2.680317 2.686980 5.124965 4.121678 2.109786 4.426644 2.132766 6.023172 1.754796 0.000000 C5H5N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:8,7,10,11,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1,10.1,11.1/rA:16O1O1O1NNNC3C3C3C3C3HHHHH/rB:;;;;;s4;s7;s1s4s5;s2s5s8;s3s6s7;s4;s8;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.6506790 0.8682280 0.5689639 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= 2926 NPrTT= 15471 LenC2= 2751 LenP2D= 10051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.34D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -582.487079837408 -582.441698612113 0.045381225295 -582.595653856225 -0.153955244112 -580.071488625854 2.524165230371 -582.641891799863 -2.570403174009 -582.772561548149 -0.130669748286 -582.815721322324 -0.043159774175 -582.826521353849 -0.010800031525 -582.828928208912 -0.002406855063 -582.829216668693 -0.000288459781 -582.829233331214 -0.000016662520 -582.829238827160 -0.000005495947 -582.829209241359 0.000029585801 -582.829208845089 0.000000396270 -582.829209407204 -0.000000562115 -582.829209420634 -0.000000013430 -582.829209437941 -0.000000017308 -582.829209441099 -0.000000003158 -582.829209441428 -0.000000000329 -582.829209441414 0.000000000014 -582.829209441429 -0.000000000015 -582.829209441 21 5.803289915465e+02 -2.536108689476e+03 7.870470818233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27384498. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27374262. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 3.37D+02 8.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 1.07D+02 1.57D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 5.52D-01 1.04D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 6.14D-04 4.11D-03. 41 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 1.92D-07 7.06D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 1.39D-11 5.14D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 1.35D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.619 3.709 111.149 -0.001 -0.017 35.027 185.190 39.323 295.688 -0.030 -0.075 49.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.900S 2018-01-26T13:58:25.000+01:00 -18.78092 -18.76523 -18.76255 -14.07866 -14.06740 -14.06653 -10.06566 -10.05591 -10.03749 -10.01265 -9.95195 -1.00554 -0.99358 -0.97175 -0.91496 -0.87517 -0.86442 -0.75578 -0.67267 -0.62716 -0.59291 -0.56423 -0.54129 -0.52555 -0.48392 -0.45501 -0.44937 -0.41924 -0.40983 -0.39515 -0.38436 -0.37348 -0.37289 -0.33402 -0.27392 -0.26089 -0.25950 -0.25182 -0.23901 -0.22879 -0.12717 -0.05374 -0.02662 0.01235 0.05172 0.05374 0.06572 0.07400 0.11031 0.11550 0.13339 0.14803 0.15283 0.18789 0.19192 0.21497 0.23887 0.24760 0.25337 0.27630 0.28755 0.29412 0.30815 0.31666 0.32669 0.33420 0.36083 0.37288 0.38829 0.40037 0.41467 0.44116 0.45220 0.46106 0.47310 0.51137 0.51199 0.52997 0.54411 0.59837 0.60037 0.66791 0.68352 0.71146 0.73583 0.75219 0.75270 0.75697 0.77343 0.78200 0.82282 0.84224 0.84701 0.87048 0.90210 0.91739 0.95801 0.97255 0.98887 1.03993 1.04735 1.15873 1.25828 1.31320 1.33692 1.40725 1.61912 1.66824 1.67998 22.23315 22.37542 22.44737 22.51733 22.65729 31.40646 31.42035 31.46131 41.51091 41.51779 41.53956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C H H H H H -0.228637 -0.236607 -0.270250 -0.420077 -0.390899 -0.603870 0.303715 -0.337245 0.142495 0.180252 0.181139 0.384095 0.234366 0.367703 0.355645 0.338175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N C C C C C -0.228637 -0.236607 -0.270250 -0.035981 -0.023196 0.089950 0.303715 -0.102879 0.142495 0.180252 0.181139 0.00000 1.68281223e+00 -1.20405545e+00 3.91374084e-03 1.05619455e+02 3.70934423e+00 1.11149396e+02 -5.62993177e-04 -1.71253809e-02 3.50265932e+01 -6.9487 -5.5550 -0.0009 -0.0007 -0.0003 5.5953 41.2643 130.9852 168.7117 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 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 41.1547 130.9817 168.7116 170.5720 179.2300 320.7424 386.3720 406.7591 448.2561 506.6778 509.7115 533.3256 592.9907 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