Gaussian 09 GINC-KIMIK2079 CBGUSER 000271258 EM64L-G09RevD.01 16-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 128.08769999999998 0 1 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9367.inp" -scrdir="/scratch/" chk=000271258.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 000271258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 5 16 4 14 15 10 5 6 8 7 11 9 10 9 12 13 1.3803 0.9888 1.3878 0.9993 1.0045 1.1564 1.4373 1.402 1.3869 1.409 1.0882 1.3961 1.4355 1.4049 1.0877 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 14 2 2 5 1 1 4 4 4 7 6 6 9 5 5 9 7 7 8 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 14 15 15 5 6 6 4 8 8 7 11 11 9 10 10 9 12 12 8 13 13 111.4608 121.1451 120.0949 118.7594 119.9219 122.3263 117.7518 114.3636 123.5747 122.0617 119.7647 120.4428 119.7925 121.6203 118.7511 119.6286 119.2836 120.8793 119.8371 119.5177 120.7088 119.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 3 3 10 10 7 7 11 11 -1 -2 179.9759 estimate D2E/DX2|estimate D2E/DX2 179.9847 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 16 16 14 14 15 15 2 2 6 6 2 2 5 5 1 1 4 4 4 4 11 11 6 6 10 10 5 5 12 12 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 4 8 5 6 5 6 1 8 1 8 7 11 7 11 9 12 9 12 9 10 9 10 8 13 8 13 7 13 7 13 179.9478 -0.0581 179.8658 -0.1583 0.1421 -179.8821 -0.0292 179.9766 179.9938 -0.0003 -179.9706 0.0181 0.0058 179.9945 179.9999 0.0053 -0.0064 179.999 -0.0046 179.9956 -179.9934 0.0068 -0.0022 -179.9996 179.9976 0.0002 0.0076 -179.995 -179.9977 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 2628 NPrTT= 13758 LenC2= 2513 LenP2D= 9342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.09D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01634 0.01790 0.01851 0.01853 0.01872 0.01952 0.01967 0.02014 0.02045 0.02052 0.02087 0.02125 0.02167 0.08038 0.14398 0.15912 0.16000 0.16002 0.16011 0.16712 0.22326 0.22606 0.24096 0.24915 0.25071 0.26347 0.34950 0.35037 0.35120 0.36219 0.39732 0.41069 0.41789 0.44260 0.45689 0.46852 0.47598 0.47662 0.48488 0.49758 0.50761 1.09727 RFO step: Lambda=-5.66435379D-07. 1 2 3 0.00067449 0.00000124 0.00000000 0.00000104 0.00000001 0.00000001 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 2.66325 1.86659 2.62220 1.91773 1.92106 2.26240 2.70643 2.67422 2.65608 2.68868 2.06924 2.68300 2.71885 2.66817 2.07366 2.06520 1.94668 2.11591 2.07774 2.08954 2.07080 2.15463 2.05775 1.99572 2.16693 2.12053 2.10660 2.09068 2.08591 2.10290 2.08620 2.09409 2.09917 2.09421 2.08981 2.07941 2.09804 2.10574 3.14183 3.14247 3.14129 -0.00034 3.14086 -0.00082 0.00034 -3.14134 -0.00013 3.14150 3.14155 -0.00001 -3.14150 0.00006 0.00001 3.14157 -3.14154 0.00004 0.00001 3.14159 0.00000 3.14158 -3.14157 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00002 0.00024 0.00002 -0.00004 0.00002 0.00000 -0.00051 -0.00008 0.00012 0.00010 -0.00004 0.00001 0.00012 0.00005 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00005 -0.00002 -0.00005 0.00008 0.00001 -0.00002 0.00001 0.00001 0.00009 -0.00010 -0.00004 -0.00001 0.00005 -0.00001 -0.00005 0.00007 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00001 -0.00012 -0.00004 -0.00024 -0.00015 0.00011 -0.00001 -0.00005 -0.00007 -0.00011 0.00004 0.00008 -0.00008 -0.00002 0.00029 -0.00009 0.00016 -0.00007 -0.00004 0.00008 -0.00003 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00007 -0.00005 0.00011 -0.00006 0.00001 -0.00005 0.00004 0.00001 -0.00014 0.00013 -0.00047 0.00014 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00060 0.00000 -0.00009 0.00009 0.00002 -0.00024 -0.00020 0.00022 0.00021 -0.00012 0.00008 0.00043 0.00005 -0.00016 -0.00001 0.00005 -0.00063 -0.00001 -0.00011 0.00011 0.00039 -0.00013 -0.00026 -0.00011 -0.00031 0.00041 0.00004 -0.00015 0.00011 0.00007 0.00036 -0.00043 -0.00022 -0.00009 0.00031 -0.00005 -0.00038 0.00043 0.00025 -0.00382 0.00010 0.00011 0.00026 0.00031 -0.00015 -0.00011 0.00006 0.00005 0.00002 0.00001 -0.00009 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00013 0.00002 0.00007 -0.00009 -0.00002 -0.00014 -0.00007 0.00005 -0.00002 0.00005 -0.00002 0.00069 0.00009 -0.00008 -0.00004 -0.00002 -0.00048 -0.00035 0.00033 0.00020 -0.00017 0.00001 0.00033 0.00009 -0.00008 -0.00010 0.00003 -0.00035 -0.00010 0.00006 0.00004 0.00034 -0.00005 -0.00029 -0.00010 -0.00032 0.00041 0.00010 -0.00014 0.00004 0.00003 0.00047 -0.00050 -0.00021 -0.00014 0.00035 -0.00004 -0.00052 0.00056 -0.00022 -0.00368 0.00011 0.00012 0.00029 0.00034 -0.00016 -0.00012 0.00007 0.00005 0.00003 0.00001 -0.00009 -0.00003 -0.00004 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00008 0.00013 0.00002 0.00007 -0.00008 -0.00002 -0.00013 -0.00006 0.00005 -0.00002 0.00005 -0.00002 2.66394 1.86668 2.62212 1.91769 1.92104 2.26193 2.70608 2.67455 2.65628 2.68851 2.06925 2.68332 2.71894 2.66809 2.07356 2.06524 1.94633 2.11581 2.07779 2.08958 2.07115 2.15458 2.05746 1.99563 2.16661 2.12095 2.10670 2.09053 2.08595 2.10293 2.08667 2.09359 2.09896 2.09407 2.09016 2.07937 2.09752 2.10630 3.14162 3.13879 3.14140 -0.00022 3.14115 -0.00049 0.00018 -3.14146 -0.00006 3.14156 3.14157 0.00001 -3.14159 0.00003 -0.00004 3.14158 -3.14157 0.00001 -0.00001 3.14157 0.00008 -3.14148 -3.14155 0.00008 -0.00008 3.14157 3.14148 -0.00006 0.00005 3.14159 -3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000077 0.004092 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.225674e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 5 16 4 14 15 10 5 6 8 7 11 9 10 9 12 13 1.4093 0.9878 1.3876 1.0148 1.0166 1.1972 1.4322 1.4151 1.4055 1.4228 1.095 1.4198 1.4388 1.4119 1.0973 1.0929 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 4 4 14 2 2 5 1 1 4 4 4 7 6 6 9 5 5 9 7 7 8 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 14 15 15 5 6 6 4 8 8 7 11 11 9 10 10 9 12 12 8 13 13 111.5367 121.2328 119.0455 119.7216 118.6483 123.4511 117.9006 114.3466 124.1557 121.4977 120.6994 119.7869 119.5137 120.4875 119.5303 119.9822 120.2734 119.9893 119.7372 119.1414 120.2086 120.65 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A23 3 10 7 11 -1 180.0138 -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 16 16 14 14 15 15 2 2 6 6 2 2 5 5 1 1 4 4 4 4 11 11 6 6 10 10 5 5 12 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 4 8 5 6 5 6 1 8 1 8 7 11 7 11 9 12 9 12 9 10 9 10 8 13 8 13 7 13 7 179.9829 -0.0195 179.9579 -0.0472 0.0196 -179.9854 -0.0074 179.9948 179.9973 -0.0004 -179.9947 0.0036 0.0003 179.9986 -179.9971 0.0023 0.0004 179.9998 -0.0002 -180.001 -179.9985 0.0007 0.0001 179.9994 180.0009 0.0002 -0.0002 180.0005 -179.9996 -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 0 128.08769999999998 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.699546 0.000000 6.740067 5.921103 0.000000 2.368111 1.387835 4.838168 0.000000 1.380315 2.445802 5.362997 1.437302 0.000000 3.648786 2.443873 3.494968 1.401974 2.430630 0.000000 4.148739 3.718316 2.591857 2.431455 2.771140 1.408964 0.000000 2.438436 3.724028 4.840970 2.470928 1.386863 2.827068 2.419833 0.000000 3.700485 4.224314 3.499373 2.837042 2.409016 2.448826 1.396068 1.404941 0.000000 5.583889 4.891570 1.156358 3.734005 4.206639 2.447768 1.435499 3.732470 2.447687 0.000000 4.531505 2.705639 3.460914 2.166920 3.429654 1.088152 2.166285 3.914996 3.426526 2.658736 0.000000 2.717069 4.601870 5.656047 3.458714 2.157478 3.914717 3.405283 1.087651 2.162729 4.607663 5.002612 0.000000 4.593656 5.313082 3.491605 3.925808 3.395270 3.435458 2.164927 2.162981 1.088781 2.679944 4.323327 2.486744 0.000000 3.698201 0.999287 5.950438 2.087878 3.359611 2.674733 4.070655 4.549129 4.835026 5.034403 2.516444 5.493198 5.911014 0.000000 2.343484 1.004471 6.840686 2.081606 2.635518 3.345722 4.511726 4.017272 4.789217 5.774117 3.704318 4.724036 5.861949 1.724359 0.000000 0.988791 3.686520 7.213317 3.228481 1.970197 4.392479 4.645292 2.520051 3.912214 6.065053 5.353170 2.375226 4.636240 4.685605 3.300076 0.000000 3.0342350 0.8933811 0.6901714 -9.94005 -9.93254 -9.92065 -9.91656 -9.91556 -1.00149 -0.85543 -0.84279 -0.78882 -0.70680 -0.68622 -0.60900 -0.57749 -0.51999 -0.51431 -0.49332 -0.43764 -0.42721 -0.40884 -0.39007 -0.37897 -0.34905 -0.34201 -0.32387 -0.30730 -0.29545 -0.28871 -0.27871 -0.22313 -0.18157 -0.05934 -0.03709 0.00715 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0.00520 0.17804 -0.02887 -0.02356 0.02168 0.02482 -0.00023 -0.10229 0.00900 0.00010 -0.11775 -0.00021 0.00238 0.00148 0.00001 0.00003 -0.00005 0.00010 0.00005 0.09680 0.14827 -0.00006 0.03240 -0.01645 0.01420 0.00000 0.00702 -0.00374 -0.02437 0.10690 0.08573 -0.02777 -0.02683 -0.00003 0.07218 0.02138 -0.00772 -0.00006 -0.01319 -0.00008 0.03309 -0.09378 -0.00071 -0.00017 -0.01007 -0.00001 -0.03945 -0.02198 -0.01279 -0.00048 0.07813 -0.04527 0.10725 -0.00016 0.13592 -0.00047 0.21795 -0.02818 0.00024 0.07837 0.10582 0.31036 0.00119 -0.19232 0.21201 0.02907 0.25629 0.72771 -0.24923 -0.31405 -0.18858 -0.32861 -0.27934 -0.16348 -0.25138 -0.26840 -0.48462 -0.50059 -0.14951 0.11194 -0.08332 0.08712 -0.15183 -0.67257 -0.00121 -0.00200 -0.00161 -0.00442 0.00699 -0.00914 0.00209 0.00164 -0.00123 -0.03337 0.00038 0.00033 -0.00011 -0.00110 0.00123 0.00006 0.00062 -0.00074 0.00021 0.00077 0.01066 -0.00246 0.00242 -0.00769 0.01444 0.02039 -0.06522 0.00883 0.00744 0.10009 -0.02800 -0.00733 0.01573 0.00528 -0.00016 -0.07874 -0.02618 0.00008 -0.09208 -0.00014 0.00874 -0.00292 -0.00003 0.00003 -0.00005 0.00032 0.00032 0.68426 1.04256 -0.00133 0.60281 -0.32228 0.08743 -0.00016 -0.14755 -0.15942 -0.04079 0.75441 0.73203 -0.14215 0.24616 -0.00005 0.54323 0.07037 -0.16664 -0.00082 -0.01437 -0.00014 -0.02372 0.04536 -0.24112 0.00018 0.21149 0.00076 -0.07887 -0.03397 -0.15977 -0.00299 0.46001 0.21227 0.01737 -0.00051 0.33932 -0.00147 0.24916 0.16140 0.00053 0.08286 -0.00962 -0.45597 -0.00307 0.37620 -0.58883 -0.27736 -0.83747 -1.68128 0.18087 -0.10917 -0.08387 0.60562 -0.32186 -0.34701 0.72561 0.04728 -0.33355 0.21379 -0.26705 -0.11329 -0.18694 0.14905 -0.22127 0.39396 -0.00734 -0.02837 0.03882 0.04907 -0.04726 0.04156 -0.00332 -0.02038 0.00354 -0.00266 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 C 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 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 H 1S 2S 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 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 C 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13224 0.85952 0.94250 0.89296 1.04957 1.10910 1.31782 0.29425 0.32153 0.52988 1.15898 0.83144 0.81161 0.74288 0.98663 0.96443 1.22325 0.21422 0.18945 0.56182 1.16033 0.82969 0.94409 0.73730 1.08574 0.82258 0.84169 0.15473 0.20740 0.22429 1.17436 0.81406 0.76587 0.29454 0.91570 0.86297 0.80690 -0.09479 -0.08657 0.19165 1.17436 0.81401 0.77264 0.28404 0.76036 0.95466 0.84861 0.00397 0.01476 0.20505 1.17427 0.81405 0.74322 0.56352 0.90315 0.93462 0.81435 0.13456 0.21642 0.25654 1.17425 0.81408 0.75435 0.36819 0.86914 0.94119 0.84280 -0.11855 -0.32129 0.21257 1.17428 0.81415 0.74565 0.51178 0.92406 0.92232 0.81221 0.06654 0.10885 0.27486 1.17433 0.81408 0.74891 0.54518 0.92039 0.92703 0.78649 0.13654 0.11918 0.24121 1.17455 0.81360 0.78477 0.31254 0.96503 0.80090 0.80065 0.15851 0.26451 0.20735 0.51566 0.22738 0.51628 0.25412 0.51562 0.22741 0.50191 0.18742 0.49314 0.16812 0.48008 0.15186 -6.2178 -0.5913 0.0058 6.2459 -69.5891 -41.5487 -61.5548 0.2222 -0.0092 0.0191 -12.0249 16.0155 -3.9906 0.2222 -0.0092 0.0191 -108.6840 7.6346 0.0255 -22.5820 -19.5336 0.0400 5.3966 -0.8174 0.0451 -0.0455 -1729.1176 -377.4849 -64.0620 2.8128 0.0196 -2.1191 0.1298 0.0056 0.0388 -240.4107 -259.9026 -105.6050 0.1270 -0.0715 6.8666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.679272 0.000000 6.853744 6.010813 0.000000 2.387796 1.387609 4.918116 0.000000 1.409330 2.425319 5.447961 1.432183 0.000000 3.685388 2.468382 3.559552 1.415138 2.439373 0.000000 4.218554 3.757271 2.635968 2.466333 2.812012 1.422788 0.000000 2.487174 3.722496 4.908428 2.475905 1.405537 2.829205 2.441663 0.000000 3.761799 4.252021 3.564250 2.865596 2.443358 2.467760 1.419780 1.411935 0.000000 5.656792 4.940524 1.197212 3.773852 4.250754 2.472297 1.438756 3.759758 2.475361 0.000000 4.562861 2.731875 3.526410 2.177430 3.438589 1.094994 2.181358 3.924117 3.454373 2.688032 0.000000 2.753756 4.597197 5.735155 3.466723 2.172906 3.926514 3.437830 1.097334 2.175946 4.647476 5.021444 0.000000 4.662292 5.344842 3.548937 3.958434 3.436516 3.457650 2.184378 2.182009 1.092858 2.705525 4.355122 2.513401 0.000000 3.692296 1.014819 6.051494 2.101342 3.358006 2.711990 4.122284 4.566139 4.881812 5.097315 2.551362 5.508936 5.962435 0.000000 2.277641 1.016579 6.930649 2.080532 2.594052 3.371166 4.546466 3.995676 4.801203 5.820876 3.739801 4.690530 5.876492 1.756769 0.000000 0.987756 3.665064 7.328444 3.244253 1.995978 4.426193 4.714343 2.572689 3.972541 6.138865 5.383745 2.419551 4.707632 4.678890 3.233117 0.000000 3.0413980 0.8661386 0.6741516 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= 110 110 110 110 110 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 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= 2628 NPrTT= 13758 LenC2= 2510 LenP2D= 9304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.50D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -454.316680894445 -454.345526044929 -0.028845150484 -454.425021778064 -0.079495733134 -454.086411104061 0.338610674003 -454.431558984597 -0.345147880536 -454.469433346487 -0.037874361890 -454.469703436020 -0.000270089533 -454.469732119356 -0.000028683336 -454.469738570741 -0.000006451385 -454.469739904747 -0.000001334005 -454.469719726454 0.000020178293 -454.469719826209 -0.000000099755 -454.469719817510 0.000000008699 -454.469719879930 -0.000000062420 -454.469719882466 -0.000000002536 -454.469719882618 -0.000000000152 -454.469719882656 -0.000000000038 -454.469719882658 -0.000000000002 -454.469719883 18 4.526844351594e+02 -1.984657003566e+03 6.151814954709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035522. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44627685e+00 -2.32653274e-01 2.28097597e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021758265 -0.002644558 -0.000006641 0.001184600 -0.012430385 0.000023650 0.089111100 0.013548315 -0.000012945 -0.006061042 0.000013379 -0.000022727 0.004020529 0.015976919 0.000002586 -0.000887705 0.002031522 -0.000003201 0.015324075 0.007388529 0.000010412 0.008096538 -0.002973874 -0.000010045 -0.000859970 -0.016096861 0.000006353 -0.083757561 -0.013252143 0.000004140 0.001343091 0.004050633 0.000000261 -0.003005758 -0.005474613 0.000001897 0.002859434 -0.001425927 0.000000699 0.006002657 0.013449568 0.000006835 -0.010436907 -0.003703655 -0.000009810 -0.001174816 0.001543152 0.000008536 0.089111100 0.018984164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -454.475594229566 -454.475604748361 -0.000010518796 -454.475603222825 0.000001525536 -454.475605274302 -0.000002051477 -454.475605500462 -0.000000226160 -454.475605530905 -0.000000030443 -454.475605532934 -0.000000002030 -454.475605533239 -0.000000000304 -454.475605533255 -0.000000000016 -454.475605533264 -0.000000000009 -454.475605533 10 4.522216371554e+02 -1.975210103488e+03 6.107393475221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035121. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 H 1S 2S 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 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 C 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13227 0.85950 0.94343 0.90029 1.03482 1.10797 1.31933 0.30362 0.32541 0.53582 1.15901 0.83143 0.81042 0.75424 0.98087 0.96036 1.22029 0.21978 0.19475 0.55926 1.16044 0.82965 0.95129 0.76336 1.05691 0.81318 0.83590 0.16389 0.22147 0.23884 1.17437 0.81408 0.76615 0.29832 0.91251 0.86405 0.80472 -0.10236 -0.09059 0.19347 1.17439 0.81402 0.76999 0.31692 0.74694 0.95001 0.84684 0.00125 0.02003 0.21075 1.17430 0.81408 0.74285 0.57267 0.89433 0.92947 0.81062 0.12942 0.20941 0.25847 1.17429 0.81411 0.75360 0.38472 0.86445 0.93190 0.83677 -0.12684 -0.30421 0.21779 1.17432 0.81417 0.74587 0.52081 0.91665 0.91647 0.80537 0.05468 0.10345 0.27556 1.17436 0.81411 0.74945 0.55434 0.91427 0.91847 0.78292 0.13229 0.11893 0.24468 1.17461 0.81367 0.78774 0.33980 0.95248 0.78647 0.78749 0.14036 0.26990 0.21512 0.51259 0.23605 0.51238 0.26474 0.51321 0.23137 0.49432 0.19392 0.48635 0.16897 0.48044 0.15100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C H H H H H H -0.462467 -0.690417 -0.034921 0.365298 0.148851 -0.535621 0.453421 -0.327352 -0.403815 -0.267637 0.251365 0.222879 0.255415 0.311760 0.344683 0.368557 0.00000 -2.47106789e+00 -2.25486336e-01 2.66031220e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2808 -0.5731 0.0007 6.3069 -69.9702 -41.7655 -61.9506 0.1650 -0.0047 0.0051 -12.0747 16.1299 -4.0552 0.1650 -0.0047 0.0051 -114.6546 7.6984 0.0088 -23.2019 -20.2644 -0.0034 4.6298 -0.8644 0.0141 -0.0118 -1788.4003 -377.4276 -64.8709 5.8686 -0.0196 -2.4777 0.0300 0.0239 -0.0046 -248.8232 -269.4630 -106.0467 0.0219 -0.0194 7.1963 0 -454.4756055 6.494E-9 1.435E-4 -8.9772497,11.9921903,-3.0149406,0.1226717,-0.0035003,0.0037626 C01 [X(C7H6N2O1)] -2.4710679 -0.2254863 0.000266 @ -0.000254504 0.000014362 -0.000003694 0.000030022 -0.000028746 0.000013109 -0.000500006 -0.000080080 -0.000030019 -0.000267439 -0.000033968 -0.000002783 0.000331545 0.000175630 0.000000070 0.000128723 -0.000069563 -0.000001424 -0.000039388 0.000223949 -0.000024101 0.000036062 -0.000144591 0.000001565 -0.000087044 -0.000143818 -0.000003811 0.000562759 0.000022003 0.000057813 -0.000007457 0.000015554 -0.000000987 -0.000018524 0.000028192 0.000000799 0.000053844 0.000023182 -0.000000556 0.000015467 0.000015146 -0.000005708 -0.000001157 0.000004780 -0.000002381 0.000017097 -0.000022032 0.000002107 128.08769999999998 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271258 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9768.inp" -scrdir="/scratch/" chk=000271258-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 000271258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000561 0.000144 0.003407 0.000751 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.939628e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.7735045513 112 264 112 35 35 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 0 128.08769999999998 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.679272 0.000000 6.853744 6.010813 0.000000 2.387796 1.387609 4.918116 0.000000 1.409330 2.425318 5.447961 1.432183 0.000000 3.685388 2.468381 3.559552 1.415138 2.439373 0.000000 4.218554 3.757271 2.635968 2.466334 2.812012 1.422788 0.000000 2.487173 3.722496 4.908428 2.475905 1.405536 2.829205 2.441663 0.000000 3.761800 4.252021 3.564250 2.865597 2.443359 2.467760 1.419781 1.411935 0.000000 5.656791 4.940523 1.197213 3.773852 4.250754 2.472297 1.438755 3.759758 2.475361 0.000000 4.562861 2.731875 3.526410 2.177430 3.438589 1.094994 2.181358 3.924117 3.454373 2.688031 0.000000 2.753756 4.597197 5.735156 3.466723 2.172906 3.926514 3.437830 1.097334 2.175946 4.647476 5.021444 0.000000 4.662292 5.344842 3.548938 3.958435 3.436517 3.457650 2.184378 2.182010 1.092858 2.705525 4.355121 2.513401 0.000000 3.692296 1.014819 6.051495 2.101342 3.358006 2.711991 4.122284 4.566139 4.881813 5.097315 2.551362 5.508936 5.962436 0.000000 2.277640 1.016579 6.930649 2.080531 2.594051 3.371165 4.546466 3.995675 4.801203 5.820875 3.739801 4.690530 5.876492 1.756770 0.000000 0.987755 3.665064 7.328444 3.244253 1.995977 4.426192 4.714343 2.572688 3.972542 6.138864 5.383744 2.419550 4.707632 4.678890 3.233116 0.000000 C7H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,8,6,10,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:16ONN1C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s1s4;s4;s6;s5;s7s8;s3s7;s6;s8;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;; 3.0413979 0.8661386 0.6741516 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= 2628 NPrTT= 13758 LenC2= 2510 LenP2D= 9304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.50D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -454.333343277079 -454.351772996960 -0.018429719881 -454.417906823438 -0.066133826478 -454.158215042486 0.259691780952 -454.452814979444 -0.294599936958 -454.475128571571 -0.022313592128 -454.475574245864 -0.000445674292 -454.475634994510 -0.000060748646 -454.475642369520 -0.000007375011 -454.475643833643 -0.000001464122 -454.475605313783 0.000038519859 -454.475605372209 -0.000000058425 -454.475605378990 -0.000000006781 -454.475605428943 -0.000000049954 -454.475605436135 -0.000000007192 -454.475605436307 -0.000000000172 -454.475605436321 -0.000000000014 -454.475605436327 -0.000000000005 -454.475605436 18 4.522216021656e+02 -1.975209970354e+03 6.107392582011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21035305. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21027568. 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= 6328 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= 5.28D-15 1.96D-09 XBig12= 4.41D+02 1.19D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.64D+02 3.64D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 8.57D-01 2.20D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 5.41D-04 3.93D-03. 39 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.11D-07 8.76D-05. 7 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.56D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.32D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 240 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.573 0.741 97.636 0.002 0.003 37.231 328.612 3.118 203.149 0.019 0.007 52.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.100S 2018-03-16T03:51:43.000+01:00 -18.81603 -14.01808 -14.00677 -9.98307 -9.96886 -9.94605 -9.94073 -9.92613 -9.92185 -9.92085 -0.99229 -0.85415 -0.82863 -0.78371 -0.70495 -0.68394 -0.60760 -0.57516 -0.51846 -0.51177 -0.49108 -0.43803 -0.42509 -0.40583 -0.38598 -0.38244 -0.34765 -0.33677 -0.32586 -0.30492 -0.29369 -0.28815 -0.27586 -0.22319 -0.18322 -0.06743 -0.03999 -0.00693 0.01102 0.04383 0.05961 0.07366 0.10587 0.11112 0.12041 0.14094 0.15372 0.16363 0.19793 0.20673 0.22018 0.25593 0.25985 0.27132 0.28761 0.29443 0.30328 0.32166 0.35183 0.35579 0.36641 0.37755 0.38166 0.38349 0.39742 0.40306 0.42470 0.42867 0.43267 0.46170 0.47232 0.48286 0.49218 0.52221 0.53861 0.60055 0.62567 0.63030 0.64215 0.66802 0.69875 0.70058 0.72661 0.74050 0.79895 0.85842 0.86312 0.90956 0.91875 0.95559 0.97407 1.00215 1.05955 1.07484 1.11001 1.15426 1.16433 1.27669 1.33727 1.39395 1.45015 1.71373 22.23626 22.50408 22.56390 22.60204 22.65311 22.68855 22.75895 31.48076 31.49578 41.49763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C H H H H H H -0.462461 -0.690421 -0.034924 0.365301 0.148848 -0.535625 0.453401 -0.327370 -0.403798 -0.267635 0.251374 0.222887 0.255415 0.311764 0.344683 0.368560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.093900 -0.033974 -0.034924 0.365301 0.148848 -0.284250 0.453401 -0.104483 -0.148383 -0.267635 0.00000 -2.46592769e+00 -2.76207548e-01 2.65834389e-04 1.47573274e+02 7.40747427e-01 9.76362624e+01 1.63623619e-03 2.69747846e-03 3.72310106e+01 -10.5774 -0.0003 0.0003 0.0006 2.5496 6.7128 105.2404 141.0717 190.0210 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 105.2404 141.0674 190.0206 294.5621 304.8733 348.3533 384.3071 396.7952 425.8002 432.2373 481.5439 496.6067 536.6652 594.6218 635.1174 683.9323 731.8933 756.9649 795.2608 872.8939 912.2805 947.3572 1041.3439 1095.3641 1157.7482 1170.2984 1245.0375 1307.1230 1324.7419 1409.7884 1445.7256 1517.8548 1601.3241 1611.5846 1637.8474 2172.2218 3125.1417 3150.3700 3177.5391 3566.1631 3607.2948 3712.6767 8.0358 7.9708 4.5830 4.1390 3.6985 1.1367 1.2370 6.5776 5.6177 2.9967 4.7649 1.1592 7.2642 5.2157 4.2060 7.1488 3.3785 5.2528 1.4307 1.6087 1.3592 3.6088 1.6725 1.6729 1.3711 1.7602 2.2293 1.3612 3.0877 7.1224 3.8990 3.9468 6.4817 1.7508 2.2694 12.6279 1.0899 1.0925 1.0955 1.0446 1.0664 1.1046 0.0524 0.0935 0.0975 0.2116 0.2025 0.0813 0.1076 0.6102 0.6001 0.3299 0.6510 0.1684 1.2327 1.0865 0.9996 1.9702 1.0663 1.7733 0.5331 0.7222 0.6665 1.9083 1.0686 1.1826 1.0828 1.4203 2.0360 1.3702 3.1927 8.3403 4.8015 5.3574 9.7926 2.6791 3.5868 35.1067 6.2714 6.3884 6.5168 7.8275 8.1757 8.9712 0.4636 2.6417 0.8967 36.1864 14.0948 94.4712 230.1122 0.0131 1.7436 0.2492 20.7757 119.6033 0.3787 2.1364 12.9699 7.7956 0.2600 7.0120 47.8064 46.6022 1.0895 12.8507 0.8329 269.7486 19.2037 13.1957 18.0639 4.8949 108.3803 1.0348 12.1436 136.4216 31.2132 4.8662 274.5858 68.5839 15.5291 6.4568 1.6229 98.1736 61.7915 38.4719 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.39 0.00 0.00 -0.06 0.00 0.00 0.42 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.50 -0.04 0.13 0.00 0.21 0.05 0.00 -0.12 0.54 0.00 0.08 -0.05 0.00 -0.03 -0.01 0.00 0.09 -0.18 0.00 0.01 -0.25 0.00 -0.11 -0.08 0.00 -0.08 -0.21 0.00 -0.02 -0.06 0.00 0.18 -0.22 0.00 -0.20 -0.05 0.00 -0.16 -0.27 0.00 0.33 0.01 0.00 0.18 0.18 0.00 -0.14 0.16 0.00 0.00 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.30 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.46 0.00 0.00 0.29 0.00 0.00 0.35 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 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