Gaussian 09 GINC-KIMIK2063 CBGUSER 000271884 EM64L-G09RevD.01 15-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 94.05160000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15803.inp" -scrdir="/scratch/" chk=000271884.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 000271884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 4 4 4 6 6 7 7 7 5 3 5 8 6 5 13 14 7 9 10 11 12 1.2107 1.3736 1.433 1.0226 1.3024 1.4083 0.9995 1.0092 1.4954 1.0966 1.1037 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 5 5 13 1 1 2 3 3 7 6 6 6 10 10 11 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 8 8 6 13 14 14 2 4 4 7 9 9 10 11 12 11 12 12 116.7396 121.9697 121.2907 119.0405 125.2378 117.9141 116.8481 125.8855 121.0857 113.0288 117.4725 127.2015 115.3261 112.3837 110.8805 110.8829 107.1125 107.1152 108.2622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 3 3 8 8 2 2 13 13 14 14 3 3 3 9 9 9 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 3 3 5 5 5 5 6 6 5 5 5 5 7 7 7 7 7 7 6 6 1 4 1 4 7 9 1 2 1 2 10 11 12 10 11 12 -179.9948 -0.0048 -0.0122 -179.9945 179.9977 0.0155 -179.9991 0.0003 -179.9619 0.0213 -0.0099 179.9733 0.0493 -119.7987 119.9023 -179.9502 60.2019 -60.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 8169 LenC2= 1532 LenP2D= 5686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.64D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.01256 0.01386 0.01410 0.01580 0.01582 0.01644 0.02976 0.05460 0.07191 0.07344 0.13152 0.14083 0.16000 0.16004 0.16007 0.16035 0.16163 0.20787 0.21883 0.22737 0.24879 0.31201 0.33018 0.33280 0.33594 0.33809 0.34259 0.39232 0.43350 0.44228 0.46812 0.49021 0.55480 0.71377 0.81111 RFO step: Lambda=-5.49903923D-07. 1 2 0.00056516 0.00000017 0.00000041 0.00000040 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 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.37358 2.61757 2.67726 1.94934 2.47682 2.64298 1.92325 1.92074 2.84377 2.10168 2.08157 2.09221 2.09221 2.08889 2.10237 2.09192 2.05485 2.17565 2.03025 2.07729 2.17820 2.14385 1.96113 2.09725 2.13831 2.04763 1.92042 1.93811 1.93812 1.89877 1.89880 1.86823 -3.14153 -0.00012 0.00054 3.14107 -3.14087 -0.00033 -3.14155 0.00002 3.14122 0.00066 -0.00041 -3.14097 0.00024 -2.10303 2.10356 -3.14133 1.03859 -1.03801 -0.00031 0.00026 0.00025 -0.00006 0.00001 0.00024 0.00010 0.00014 0.00008 0.00000 0.00005 0.00005 0.00005 0.00006 0.00000 -0.00005 0.00014 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00036 -0.00012 0.00073 0.00004 -0.00008 0.00012 0.00015 0.00014 0.00013 0.00020 0.00006 0.00008 0.00008 0.00013 0.00014 -0.00026 0.00020 -0.00039 0.00043 -0.00004 -0.00015 0.00049 -0.00035 0.00031 -0.00025 -0.00007 -0.00014 -0.00011 -0.00012 0.00018 0.00018 0.00004 -0.00004 0.00007 -0.00037 0.00053 -0.00048 0.00043 -0.00004 -0.00002 0.00051 -0.00037 0.00038 -0.00050 0.00005 0.00000 0.00010 0.00003 -0.00002 0.00008 -0.00018 0.00045 0.00005 -0.00018 0.00000 0.00044 0.00003 0.00012 0.00012 -0.00022 0.00009 0.00005 0.00006 -0.00007 0.00003 0.00004 0.00024 0.00048 -0.00027 -0.00021 0.00019 -0.00037 0.00018 -0.00013 0.00044 -0.00031 0.00009 0.00018 0.00018 -0.00027 -0.00028 0.00009 0.00000 0.00002 -0.00005 0.00007 -0.00007 0.00005 -0.00003 -0.00001 0.00005 -0.00007 0.00005 -0.00007 -0.00006 0.00010 -0.00024 -0.00009 0.00008 -0.00027 -0.00054 0.00032 0.00078 -0.00014 -0.00008 0.00056 0.00018 0.00026 0.00024 -0.00002 0.00015 0.00013 0.00013 0.00005 0.00017 -0.00023 0.00044 0.00010 0.00016 -0.00026 0.00005 0.00012 -0.00017 0.00019 0.00019 -0.00038 -0.00006 0.00007 0.00005 -0.00010 -0.00010 0.00013 -0.00003 0.00009 -0.00042 0.00060 -0.00054 0.00048 -0.00008 -0.00002 0.00056 -0.00044 0.00043 -0.00057 -0.00001 0.00010 -0.00014 -0.00006 0.00005 -0.00019 2.37303 2.61790 2.67804 1.94920 2.47675 2.64354 1.92342 1.92100 2.84401 2.10166 2.08172 2.09235 2.09234 2.08894 2.10254 2.09170 2.05529 2.17575 2.03040 2.07703 2.17825 2.14397 1.96096 2.09744 2.13850 2.04724 1.92036 1.93817 1.93818 1.89867 1.89870 1.86836 -3.14156 -0.00004 0.00011 -3.14151 -3.14141 0.00015 3.14156 0.00000 -3.14140 0.00022 0.00002 -3.14154 0.00023 -2.10292 2.10342 -3.14139 1.03864 -1.03820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000086 0.001509 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540790e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 4 4 4 6 6 7 7 7 5 3 5 8 6 5 13 14 7 9 10 11 12 1.256 1.3852 1.4167 1.0315 1.3107 1.3986 1.0177 1.0164 1.5049 1.1122 1.1015 1.1072 1.1071 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 5 2 5 5 13 1 1 2 3 3 7 6 6 6 10 10 11 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 8 8 6 13 14 14 2 4 4 7 9 9 10 11 12 11 12 12 119.6846 120.457 119.8584 117.7341 124.6557 116.3245 119.0198 124.8018 122.8336 112.3645 120.1636 122.5161 117.3203 110.032 111.0454 111.0461 108.7915 108.7934 107.0417 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 8 3 3 8 8 2 2 13 13 14 14 3 3 3 9 9 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 3 3 5 5 5 5 6 6 5 5 5 5 7 7 7 7 7 6 6 1 4 1 4 7 9 1 2 1 2 10 11 12 10 11 -179.9963 -0.0071 0.0307 -180.0297 -179.9587 -0.019 180.0026 0.0011 -180.0212 0.0377 -0.0235 -179.9645 0.0137 -120.4946 120.5249 -179.9849 59.5068 -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 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.356539 0.000000 2.771620 1.373591 0.000000 2.282557 2.369756 3.624164 0.000000 1.210742 1.432975 2.389855 1.408330 0.000000 4.072971 2.306473 1.302398 4.676181 3.588046 0.000000 4.979866 3.668694 2.393585 6.003162 4.778743 1.495362 0.000000 3.254112 1.022575 2.102332 2.550211 2.149697 2.561629 4.048590 0.000000 4.791068 2.652497 2.150780 4.914980 4.072982 1.096609 2.200362 2.461326 0.000000 4.659234 3.893371 2.520086 6.073941 4.732944 2.170504 1.103650 4.506061 3.119924 0.000000 5.688990 4.312987 3.123757 6.635513 5.457063 2.148240 1.098860 4.594158 2.564452 1.771791 0.000000 5.690010 4.313452 3.124371 6.636117 5.457852 2.148263 1.098851 4.594326 2.563855 1.771814 1.780937 0.000000 3.201155 2.594697 3.960691 0.999514 2.146338 4.810386 6.240459 2.361396 4.822669 6.478111 6.819772 6.820043 0.000000 2.510120 3.293468 4.451914 1.009225 2.081514 5.583708 6.845497 3.557060 5.892843 6.808648 7.492720 7.493361 1.711347 0.000000 8.8499449 1.1976227 1.0619573 -9.93452 -9.88944 -0.98315 -0.92627 -0.83020 -0.76672 -0.66070 -0.56662 -0.55275 -0.50803 -0.48435 -0.45303 -0.40048 -0.37377 -0.36405 -0.35170 -0.33438 -0.31876 -0.22875 -0.22639 -0.21460 -0.20130 -0.04117 0.02524 0.03333 0.07776 0.10642 0.11309 0.12658 0.13771 0.15563 0.16722 0.17798 0.20120 0.25316 0.26408 0.26950 0.28731 0.29518 0.31824 0.31987 0.33459 0.36232 0.41652 0.42928 0.46517 0.47198 0.51863 0.53807 0.55611 0.58160 0.59650 0.59763 0.64569 0.74369 0.78733 0.79002 0.81446 0.85210 0.88115 0.91427 0.93817 1.00466 1.04366 1.05496 1.07167 1.09027 1.19336 1.29698 1.34376 1.42834 1.64681 22.35693 22.43617 22.62955 31.40261 31.44538 31.49413 41.54423 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 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 -18.72758 -14.05331 -14.03641 -14.01299 -10.02829 -9.93452 -9.88944 -0.98315 -0.92627 -0.83020 -0.76672 -0.66070 -0.56662 -0.55275 -0.50803 -0.48435 -0.45303 -0.40048 -0.37377 -0.36405 -0.35170 -0.33438 -0.31876 -0.22875 -0.22639 -0.21460 -0.20130 -0.04117 0.02524 0.03333 0.07776 0.10642 0.11309 0.12658 0.13771 0.15563 0.16722 0.17798 0.20120 0.25316 0.26408 0.26950 0.28731 0.29518 0.31824 0.31987 0.33459 0.36232 0.41652 0.42928 0.46517 0.47198 0.51863 0.53807 0.55611 0.58160 0.59650 0.59763 0.64569 0.74369 0.78733 0.79002 0.81446 0.85210 0.88115 0.91427 0.93817 1.00466 1.04366 1.05496 1.07167 1.09027 1.19336 1.29698 1.34376 1.42834 1.64681 22.35693 22.43617 22.62955 31.40261 31.44538 31.49413 41.54423 0.58054 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.09689 0.05656 0.04653 0.00980 0.00850 -0.02136 -0.02831 -0.01741 0.01284 0.00717 0.00000 0.00000 -0.02524 0.06123 0.00537 0.00000 -0.00334 0.00001 0.00373 0.00000 0.00000 -0.00003 0.00982 -0.00027 -0.00446 -0.00433 -0.00230 0.01853 0.00867 0.02552 0.00002 0.00689 -0.05011 0.00001 -0.01257 0.00001 -0.00586 0.00024 0.00000 -0.00414 -0.01137 0.01632 0.00990 -0.01146 -0.00002 -0.01402 -0.00002 -0.01420 -0.01860 0.00005 -0.02542 0.01106 0.01276 -0.00002 -0.00377 0.00164 0.00760 0.01174 0.00060 0.00786 0.01779 0.00539 -0.01250 0.00000 -0.00178 0.00085 0.01840 -0.00331 -0.00383 0.14843 -0.00761 -0.00052 0.00057 -0.00258 -0.00323 0.00022 -1.73062 0.45929 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.12881 0.07536 0.06220 0.01314 0.01140 -0.02873 -0.03813 -0.02346 0.01725 0.00966 0.00000 0.00000 -0.03373 0.08192 0.00717 0.00000 -0.00458 0.00001 0.00507 0.00000 0.00000 -0.00004 0.01379 -0.00009 -0.00677 -0.00555 -0.00284 0.02436 0.01151 0.03383 0.00003 0.00920 -0.06571 0.00001 -0.01634 0.00001 -0.00746 -0.00044 0.00000 -0.00559 -0.01486 0.02290 0.01353 -0.01660 -0.00003 -0.01875 -0.00002 -0.02295 -0.02383 0.00006 -0.03331 0.01706 0.02045 -0.00003 -0.00622 0.00243 0.01250 0.01762 0.00170 0.01149 0.02738 0.00870 -0.01946 0.00000 -0.00368 0.00159 0.03127 -0.00538 -0.00676 0.24913 0.00236 0.00008 -0.00015 0.00177 0.00222 -0.00016 1.88564 0.00866 -0.00001 -0.00006 -0.00015 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0.00226 -0.02521 -0.02507 0.01378 -0.01105 -0.00001 -0.00016 0.00002 0.00013 -0.00003 0.00003 -0.00003 0.02111 -0.00794 0.10833 -0.06481 -0.04691 0.10569 0.02554 -0.06654 0.08862 0.23115 0.00000 0.00001 -0.02733 -0.04006 0.00476 0.00001 0.00126 0.00003 0.00142 -0.00001 -0.00002 -0.00019 0.07702 -0.09196 0.09537 -0.01232 -0.05093 -0.01912 -0.04295 -0.04721 -0.00002 0.00474 0.06998 -0.00002 0.04105 0.00007 -0.08602 -0.15536 0.00001 0.02968 -0.06800 -0.03962 -0.11216 -0.18706 -0.00043 0.06306 0.00000 0.02952 -0.05194 0.00013 -0.07545 0.02716 -0.09910 0.00050 0.15413 -0.09053 -0.13229 0.45201 -0.51436 -0.60124 0.36551 -0.40636 -0.61336 0.00084 0.31233 0.05291 -0.48872 0.49113 -0.23469 0.00632 0.00157 0.00006 0.00124 0.00493 -0.00921 -0.00617 -0.00208 -0.00010 0.00019 0.00042 0.00066 0.00043 0.00033 0.00033 0.00613 -0.01118 0.01106 -0.00706 -0.01002 0.04537 0.02896 -0.02830 0.04245 0.12385 0.00000 0.00002 -0.00791 -0.06807 -0.00373 0.00001 -0.02553 0.00002 -0.00172 -0.00002 -0.00009 -0.00105 0.48206 -0.87710 1.19706 -0.37468 -0.91418 0.17765 -0.96252 -0.25397 0.00096 0.58464 -0.03285 -0.00008 0.13289 0.00035 -0.45468 -0.51326 0.00010 0.25252 -0.56023 -0.18964 -0.07990 -0.52375 -0.00133 -0.04548 -0.00051 0.06461 -0.03267 0.00121 -0.59194 0.10799 -0.17248 -0.00495 -1.43698 1.23560 -0.47063 -1.57518 0.64089 1.11945 -0.78763 -0.34097 0.00638 0.00071 0.39020 0.10508 0.50042 -0.50972 -0.07557 -0.06361 -0.01721 -0.01963 -0.00501 -0.04045 -0.02637 -0.01854 -0.00668 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13244 0.85926 0.97518 0.81600 1.29588 1.05925 1.06117 0.43339 0.20309 0.37536 1.15916 0.83119 0.83105 0.70420 0.92331 0.95401 1.22393 0.13062 0.15925 0.49575 1.15995 0.83013 0.91294 0.72965 0.87311 1.13609 0.85581 -0.08086 0.22522 0.26350 1.15908 0.83139 0.82103 0.71521 0.96313 0.97553 1.21986 0.22609 0.16923 0.57959 1.17449 0.81455 0.79871 0.09665 0.84686 0.87142 0.78303 0.11652 0.05582 0.14279 1.17437 0.81440 0.77154 0.42994 0.88020 0.92462 0.79116 -0.00369 0.19671 0.23882 1.17419 0.81436 0.72999 0.68456 0.89436 0.92242 0.92223 0.15683 0.20711 0.19266 0.49793 0.23821 0.51682 0.27443 0.50539 0.23637 0.50979 0.26893 0.50979 0.26897 0.50401 0.20219 0.49179 0.16857 -0.2644 5.5758 0.0020 5.5821 -29.4191 -39.9170 -43.7177 5.9479 0.0054 0.0014 8.2655 -2.2324 -6.0331 5.9479 0.0054 0.0014 33.5535 6.3025 0.0117 3.4433 10.6933 0.0212 1.3470 -5.8279 0.0122 0.0038 -959.1080 -158.3505 -48.0422 22.2486 0.0618 13.6941 -0.0066 0.0291 -0.0082 -211.1309 -205.5012 -40.3764 0.0188 0.0160 -7.6572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.369825 0.000000 2.824828 1.385160 0.000000 2.332105 2.339049 3.629945 0.000000 1.256044 1.416746 2.422709 1.398604 0.000000 4.131470 2.307878 1.310678 4.644843 3.603997 0.000000 5.124990 3.706509 2.442253 6.033394 4.864923 1.504856 0.000000 3.273687 1.031545 2.105066 2.494557 2.127541 2.532522 4.035398 0.000000 4.767907 2.569332 2.126476 4.751526 3.983274 1.112162 2.244501 2.322610 0.000000 4.822182 3.924871 2.542657 6.138677 4.839275 2.147923 1.101522 4.494584 3.133227 0.000000 5.840815 4.348755 3.177907 6.654254 5.540587 2.164947 1.107152 4.570370 2.613405 1.795782 0.000000 5.841307 4.348857 3.178080 6.654574 5.540795 2.164954 1.107148 4.570404 2.613220 1.795800 1.780459 0.000000 3.263234 2.560473 3.944119 1.017739 2.147257 4.735671 6.208368 2.282786 4.600788 6.485319 6.767142 6.767340 0.000000 2.534481 3.261620 4.461342 1.016414 2.061549 5.563439 6.897857 3.507953 5.741672 6.900235 7.536178 7.536665 1.752864 0.000000 8.6446675 1.1772578 1.0429833 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 8169 LenC2= 1530 LenP2D= 5676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.47D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -357.313629141663 -357.182720643006 0.130908498657 -357.458011966892 -0.275291323886 -357.510827256986 -0.052815290094 -357.519159047593 -0.008331790606 -357.522787935578 -0.003628887985 -357.523136349949 -0.000348414371 -357.523154946755 -0.000018596806 -357.523157169901 -0.000002223147 -357.523169166237 -0.000011996336 -357.523169099228 0.000000067009 -357.523169214578 -0.000000115350 -357.523169224960 -0.000000010382 -357.523169228697 -0.000000003736 -357.523169229006 -0.000000000310 -357.523169229013 -0.000000000007 -357.523169229018 -0.000000000005 -357.523169229 17 3.562086350549e+02 -1.414297829022e+03 4.115563107529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04022150e-01 2.19368532e+00 8.05823075e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 6 6 6 1 1 1 1 1 1 1 -0.001341094 -0.064432144 -0.000024731 0.014697663 -0.009439661 -0.000016745 0.001840096 0.001352769 0.000002777 -0.008730628 -0.004882385 -0.000010472 0.005695925 0.064489664 0.000052267 -0.007967040 -0.012709627 0.000007684 -0.005566627 -0.007464094 0.000001797 0.000907184 0.005944833 -0.000002020 0.005593182 0.009181616 -0.000002190 0.004331657 0.002171407 -0.000002423 -0.004960946 0.002585338 -0.003175654 -0.004960743 0.002589919 0.003170282 -0.003280356 0.017683805 0.000004650 0.003741725 -0.007071439 -0.000005223 0.064489664 0.015206700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -357.528594754096 -357.528615106487 -0.000020352391 -357.528615158885 -0.000000052398 -357.528615178099 -0.000000019215 -357.528615214017 -0.000000035918 -357.528615217094 -0.000000003077 -357.528615217154 -0.000000000059 -357.528615217162 -0.000000000009 -357.528615217162 0.000000000000 -357.528615217 9 3.559436454002e+02 -1.409764832128e+03 4.094383537952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 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 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 -18.724409 -14.056970 -14.040607 -14.020685 -10.029047 -9.941007 -9.897416 -0.965884 -0.916666 -0.833272 -0.767709 -0.664043 -0.569317 -0.551216 -0.510027 -0.481653 -0.454388 -0.398228 -0.372604 -0.368490 -0.348064 -0.340588 -0.315791 -0.230645 -0.225171 -0.206998 -0.203286 -0.046640 0.019244 0.025662 0.071202 0.095268 0.110739 0.120548 0.136426 0.149729 0.168079 0.169228 0.195378 0.249579 0.262918 0.264607 0.287343 0.289221 0.315661 0.318416 0.340948 0.365431 0.409016 0.420242 0.455436 0.469509 0.510344 0.526231 0.539341 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1S|2S|14 H 1S|2S 1.13253 0.85919 0.97730 0.83973 1.29384 1.02236 1.06444 0.44885 0.22186 0.39165 1.15917 0.83119 0.83265 0.69790 0.92576 0.94887 1.22261 0.12594 0.16026 0.49279 1.15997 0.83013 0.91216 0.74428 0.86493 1.13391 0.85304 -0.07130 0.22773 0.26275 1.15909 0.83140 0.82035 0.72049 0.96773 0.96573 1.21760 0.22751 0.17038 0.57142 1.17452 0.81459 0.79928 0.10066 0.84072 0.86601 0.77771 0.12451 0.04411 0.15149 1.17442 0.81440 0.77280 0.43314 0.87928 0.91082 0.78595 -0.01004 0.18732 0.24054 1.17421 0.81438 0.72890 0.69341 0.88296 0.92683 0.92001 0.15018 0.20838 0.19439 0.49594 0.24618 0.51275 0.29580 0.50561 0.23747 0.50606 0.27118 0.50606 0.27119 0.49451 0.20718 0.48738 0.16860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C H H H H H H H -0.251738 -0.397155 0.082385 -0.651697 0.306395 -0.188631 -0.693640 0.257879 0.191451 0.256923 0.222754 0.222744 0.298308 0.344021 0.00000 -2.37676879e-01 2.33225268e+00 -5.91465071e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6041 5.9280 -0.0002 5.9587 -29.5570 -40.6012 -43.8818 6.8990 -0.0010 0.0000 8.4563 -2.5879 -5.8684 6.8990 -0.0010 0.0000 27.1215 9.9631 -0.0113 2.5949 13.7802 -0.0145 0.6124 -4.5772 -0.0018 -0.0016 -969.1930 -162.0639 -48.3483 27.5820 -0.0624 17.1499 -0.0046 -0.0090 -0.0064 -218.5270 -208.4092 -40.9237 -0.0052 -0.0047 -8.0370 0 -357.5286152 7.471E-9 1.175E-4 6.2870839,-1.9240353,-4.3630486,5.1292253,-0.0007741,-0.0000133 C01 [X(C3H7N3O1)] -0.2376769 2.3322527 -0.0000591 @ -0.000032450 0.000305278 0.000055271 -0.000006593 0.000215173 0.000026769 -0.000217289 -0.000012694 0.000012280 0.000033538 0.000088822 0.000033360 0.000091097 -0.000538875 -0.000139831 0.000075314 -0.000074955 0.000002403 -0.000054465 0.000047085 -0.000005617 0.000027257 -0.000054975 0.000005027 -0.000024791 0.000002435 -0.000000465 0.000016251 -0.000048264 -0.000000019 -0.000029414 0.000002518 -0.000045802 -0.000027129 0.000002532 0.000047127 0.000016407 0.000103904 0.000005032 0.000132265 -0.000037985 0.000004465 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000271884 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.05160000000001 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19729.inp" -scrdir="/scratch/" chk=000271884-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 000271884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 (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| 0.000533 0.000117 0.001380 0.000627 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -4.937815e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 286.8542233752 84 196 84 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.369826 0.000000 2.824828 1.385160 0.000000 2.332105 2.339049 3.629945 0.000000 1.256044 1.416746 2.422709 1.398604 0.000000 4.131470 2.307878 1.310678 4.644843 3.603997 0.000000 5.124990 3.706509 2.442253 6.033394 4.864922 1.504856 0.000000 3.273687 1.031544 2.105066 2.494557 2.127541 2.532521 4.035398 0.000000 4.767907 2.569332 2.126476 4.751526 3.983274 1.112162 2.244501 2.322610 0.000000 4.822182 3.924870 2.542657 6.138677 4.839274 2.147923 1.101522 4.494583 3.133227 0.000000 5.840815 4.348755 3.177906 6.654254 5.540587 2.164947 1.107153 4.570370 2.613404 1.795782 0.000000 5.841307 4.348857 3.178080 6.654573 5.540794 2.164954 1.107147 4.570403 2.613220 1.795800 1.780459 0.000000 3.263233 2.560473 3.944119 1.017739 2.147257 4.735672 6.208369 2.282787 4.600788 6.485320 6.767142 6.767340 0.000000 2.534480 3.261620 4.461342 1.016414 2.061549 5.563440 6.897857 3.507953 5.741673 6.900235 7.536178 7.536665 1.752864 0.000000 C3H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.05160000000001 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:2.3,3.3,5.2,7.1/rA:14O1NN2NC3C3CHHHHHHH/rB:;s2;;s1s2s4;s3;s6;s2;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 8.6446695 1.1772578 1.0429833 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= 1596 NPrTT= 8169 LenC2= 1530 LenP2D= 5676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.47D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -357.320146117768 -357.128538912770 0.191607204998 -357.450232470289 -0.321693557518 -357.513663447696 -0.063430977408 -357.521526885370 -0.007863437673 -357.527938343092 -0.006411457723 -357.528529623322 -0.000591280229 -357.528560281820 -0.000030658498 -357.528563970149 -0.000003688329 -357.528613102255 -0.000049132106 -357.528612827910 0.000000274345 -357.528613173843 -0.000000345933 -357.528613190037 -0.000000016194 -357.528613192685 -0.000000002648 -357.528613193163 -0.000000000478 -357.528613193177 -0.000000000014 -357.528613193182 -0.000000000005 -357.528613193185 -0.000000000003 -357.528613193 18 3.559436706108e+02 -1.409764877381e+03 4.094383702021e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 402653184 MDV= 396238056 LenX= 396238056 LenY= 396230559 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7300509. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.42D-15 2.22D-09 XBig12= 1.84D+02 1.14D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 4.83D+01 2.08D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 1.55D-01 5.77D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 9.67D-05 2.20D-03. 22 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 1.01D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 6.47D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 195 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.627 1.224 59.185 -0.002 0.002 30.692 164.758 13.713 119.948 -0.005 0.009 43.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT162.100S 2018-03-15T08:29:59.000+01:00 -18.72441 -14.05697 -14.04060 -14.02069 -10.02905 -9.94101 -9.89742 -0.96588 -0.91667 -0.83327 -0.76771 -0.66404 -0.56932 -0.55122 -0.51003 -0.48165 -0.45439 -0.39823 -0.37260 -0.36849 -0.34806 -0.34059 -0.31579 -0.23064 -0.22517 -0.20700 -0.20329 -0.04664 0.01924 0.02566 0.07120 0.09527 0.11074 0.12055 0.13643 0.14973 0.16808 0.16923 0.19538 0.24957 0.26292 0.26461 0.28734 0.28922 0.31566 0.31842 0.34095 0.36542 0.40902 0.42024 0.45544 0.46951 0.51034 0.52623 0.53935 0.57079 0.59121 0.60117 0.64170 0.73757 0.78725 0.78971 0.80404 0.84380 0.87974 0.90852 0.92204 0.99154 1.05270 1.05621 1.06628 1.09241 1.19149 1.29324 1.34527 1.40758 1.65484 22.34517 22.42707 22.61929 31.39854 31.43930 31.48306 41.54695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C H H H H H H H -0.251718 -0.397143 0.082382 -0.651695 0.306356 -0.188617 -0.693648 0.257876 0.191453 0.256924 0.222753 0.222744 0.298310 0.344022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N N C C C -0.251718 -0.139267 0.082382 -0.009362 0.306356 0.002836 0.008772 0.00000 -1.75050568e-01 -2.33778711e+00 5.97656716e-05 1.01627232e+02 1.22448653e+00 5.91850759e+01 -1.65942010e-03 1.68297476e-03 3.06917466e+01 -1.6039 -0.0001 0.0007 0.0008 3.7731 18.8175 49.2279 109.6313 139.4098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0861 109.6271 139.4097 182.6486 262.3900 341.2256 351.7674 383.7713 480.6874 543.0422 571.4525 631.8077 709.5698 878.4754 920.5610 939.6465 1039.7215 1046.3271 1115.3348 1152.7341 1286.2207 1333.9440 1392.8345 1458.4158 1461.0037 1509.7613 1603.2038 1623.8257 1682.8472 2945.7957 2976.1135 3048.3305 3114.2075 3366.4749 3539.9253 3698.6488 1.7378 3.0887 4.0889 1.3221 1.7649 4.2064 1.9803 3.8689 1.1190 2.9055 1.2402 5.1195 8.3560 1.2966 2.5715 2.0330 2.2680 1.4978 4.2469 2.3741 1.8935 1.5710 1.2572 1.0756 1.0473 1.8244 1.2097 6.0846 5.4976 1.0837 1.0400 1.0973 1.0981 1.0749 1.0460 1.1035 0.0025 0.0219 0.0468 0.0260 0.0716 0.2886 0.1444 0.3357 0.1523 0.5048 0.2386 1.2041 2.4788 0.5895 1.2839 1.0576 1.4445 0.9662 3.1127 1.8587 1.8457 1.6470 1.4369 1.3479 1.3171 2.4501 1.8319 9.4528 9.1730 5.5406 5.4272 6.0077 6.2746 7.1774 7.7226 8.8939 0.9769 5.3105 9.0902 0.3934 2.8726 2.3357 103.9137 1.9220 228.5768 7.1562 128.4440 11.4803 17.1098 43.5205 0.3910 2.7504 22.1095 0.1515 160.2076 0.9191 307.0626 64.8286 12.6266 19.3100 19.8234 294.4875 110.7010 0.7262 321.3763 71.9995 29.0468 26.0928 13.3596 18.2556 40.0746 41.2553 8 7 7 7 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 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