Gaussian 09 GINC-KIMIK2020 CBGUSER 000123084 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 109.0580032 0 1 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23768.inp" -scrdir="/scratch/" chk=000123084.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000123084 1 2 3 4 5 6 7 8 9 10 11 12 19 16 14 12 12 12 12 12 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 6 6 7 7 8 5 3 4 6 5 9 7 8 10 8 11 12 1.339 1.2736 1.3816 1.3815 1.3911 1.0801 1.3906 1.391 1.0802 1.3905 1.0859 1.0854 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 2 2 4 3 3 5 1 1 4 3 3 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 6 5 9 9 4 7 7 8 10 10 8 11 11 7 12 12 120.5033 120.5135 118.9832 121.0677 115.0381 123.8941 120.2215 120.3147 119.4639 121.0723 115.0134 123.9143 119.9445 120.0089 120.0466 119.4685 120.1922 120.3394 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 2 2 6 6 2 2 4 4 3 3 9 9 1 1 4 4 3 3 10 10 5 5 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 5 9 5 9 8 10 8 10 1 7 1 7 8 11 8 11 7 12 7 12 6 12 6 12 179.9948 -0.0111 -0.0047 179.9894 -179.9899 0.0067 0.0096 -179.9938 180.0 -0.0047 0.0064 -179.9983 -179.9953 -0.0048 0.0095 179.9999 -0.0049 179.989 179.9988 -0.0073 -0.0047 -179.9986 -179.9952 0.0109 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 64 100 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 12 12 12 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= 8436 LenC2= 1550 LenP2D= 6070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.73D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01936 0.01991 0.02073 0.02098 0.02156 0.02210 0.02211 0.02212 0.02214 0.15798 0.15989 0.16001 0.16007 0.19612 0.21798 0.23496 0.24955 0.24990 0.35293 0.35404 0.35879 0.36025 0.37750 0.43285 0.44225 0.47318 0.48044 0.48625 0.51608 0.71651 RFO step: Lambda=-2.37000262D-06. 1 2 0.00052157 0.00000027 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.64760 2.50952 2.63916 2.64483 2.63962 2.05925 2.65968 2.64368 2.05996 2.67545 2.06243 2.06628 2.10107 2.10692 2.07519 2.08694 2.02669 2.16955 2.04830 2.08402 2.15086 2.11006 1.99342 2.17971 2.02249 2.11614 2.14455 2.12082 2.06198 2.10038 -3.14158 0.00002 0.00001 -3.14157 3.14158 -0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14158 3.14158 0.00000 -0.00001 -3.14158 0.00000 -3.14158 -3.14159 0.00002 0.00001 3.14159 3.14158 -0.00002 0.00051 -0.00009 -0.00055 -0.00042 0.00004 -0.00009 -0.00051 0.00001 -0.00007 -0.00007 0.00000 -0.00012 -0.00002 -0.00017 0.00019 -0.00009 0.00010 -0.00001 0.00009 -0.00003 -0.00006 0.00004 0.00006 -0.00009 0.00021 -0.00005 -0.00016 -0.00030 0.00022 0.00008 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 0.00181 0.00079 -0.00070 -0.00052 -0.00022 -0.00047 -0.00069 -0.00014 -0.00032 -0.00004 -0.00038 -0.00005 0.00005 -0.00049 0.00044 -0.00070 0.00056 0.00014 -0.00039 -0.00034 0.00072 0.00005 -0.00007 0.00001 -0.00026 0.00009 0.00017 -0.00026 0.00006 0.00020 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00054 -0.00066 -0.00048 0.00029 0.00015 -0.00059 0.00020 0.00009 0.00003 0.00036 -0.00031 -0.00013 -0.00033 0.00046 -0.00007 0.00029 -0.00022 0.00059 0.00010 -0.00069 0.00020 0.00042 -0.00062 0.00119 -0.00022 -0.00097 -0.00110 0.00104 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00162 0.00025 -0.00137 -0.00100 0.00007 -0.00032 -0.00128 0.00006 -0.00022 -0.00002 -0.00002 -0.00036 -0.00008 -0.00082 0.00091 -0.00077 0.00085 -0.00008 0.00020 -0.00024 0.00003 0.00025 0.00036 -0.00061 0.00093 -0.00013 -0.00080 -0.00136 0.00110 0.00026 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 2.64922 2.50977 2.63780 2.64383 2.63969 2.05893 2.65840 2.64375 2.05973 2.67543 2.06241 2.06592 2.10099 2.10610 2.07610 2.08618 2.02754 2.16947 2.04850 2.08379 2.15090 2.11031 1.99378 2.17909 2.02343 2.11601 2.14375 2.11946 2.06309 2.10064 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000159 0.001422 0.000522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144129e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 6 6 7 7 8 5 3 4 6 5 9 7 8 10 8 11 12 1.401 1.328 1.3966 1.3996 1.3968 1.0897 1.4074 1.399 1.0901 1.4158 1.0914 1.0934 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 4 3 3 5 1 1 4 3 3 8 5 5 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 6 5 9 9 4 7 7 8 10 10 8 11 11 7 12 12 120.3826 120.7177 118.8997 119.5729 116.1209 124.3062 117.3589 119.4057 123.2354 120.8975 114.2146 124.8879 115.8803 121.2459 122.8737 121.5142 118.1429 120.3429 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 6 6 2 2 4 4 3 3 9 9 1 1 4 4 3 3 10 10 5 5 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 5 9 5 9 8 10 8 10 1 7 1 7 8 11 8 11 7 12 7 12 6 12 6 -179.999 0.0014 0.0008 -179.9988 179.9991 -0.0011 -0.0007 179.9991 180.0002 -0.0003 -0.0002 179.9993 -180.0008 0.0002 -0.0004 180.0007 0.0001 -179.9993 -179.9997 0.001 0.0004 -180.0002 179.9993 -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 0 109.0580032 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.672634 0.000000 3.632449 1.273566 0.000000 2.367053 2.305861 1.381587 0.000000 1.338968 3.574727 2.414003 1.391064 0.000000 4.107845 2.305907 1.381505 2.380554 2.768910 0.000000 2.367741 4.061726 2.788160 2.402445 1.390585 2.402338 0.000000 3.632312 3.574673 2.413890 2.768908 2.407822 1.390953 1.390507 0.000000 2.680022 2.487976 2.082883 1.080069 2.185707 3.327736 3.407181 3.846788 0.000000 5.185457 2.487713 2.082657 3.327708 3.846929 1.080229 3.407332 2.185943 4.161641 0.000000 2.618431 5.147672 3.874106 3.388603 2.150236 3.388731 1.085946 2.150565 4.318147 4.318657 0.000000 4.516557 4.454245 3.394395 3.854250 3.393946 2.152036 2.153190 1.085375 4.931777 2.539849 2.482493 0.000000 3.8888395 1.8484044 1.2528922 -9.95714 -9.94687 -9.93387 -1.16457 -1.05554 -0.85152 -0.74684 -0.73907 -0.62845 -0.60634 -0.52089 -0.50304 -0.48549 -0.45450 -0.43439 -0.42340 -0.41547 -0.39680 -0.37422 -0.34086 -0.31665 -0.26175 -0.21204 -0.20156 -0.08445 -0.06971 0.03910 0.05612 0.10179 0.10903 0.12634 0.13992 0.15499 0.17000 0.19094 0.21830 0.24011 0.25966 0.28066 0.30016 0.30612 0.31314 0.33145 0.34239 0.35616 0.36760 0.38601 0.39548 0.40851 0.42012 0.49666 0.54422 0.57941 0.58734 0.59232 0.59523 0.60205 0.70158 0.79197 0.83191 0.85091 0.87013 0.87773 0.89241 0.90030 0.92657 0.95082 1.06300 1.07882 1.16275 1.24723 1.29535 1.42108 1.65638 1.92799 22.24748 22.45290 22.54986 22.59162 22.69038 31.36453 41.54062 52.96553 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 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 -24.31136 -18.75323 -14.15440 -10.02274 -9.95963 -9.95714 -9.94687 -9.93387 -1.16457 -1.05554 -0.85152 -0.74684 -0.73907 -0.62845 -0.60634 -0.52089 -0.50304 -0.48549 -0.45450 -0.43439 -0.42340 -0.41547 -0.39680 -0.37422 -0.34086 -0.31665 -0.26175 -0.21204 -0.20156 -0.08445 -0.06971 0.03910 0.05612 0.10179 0.10903 0.12634 0.13992 0.15499 0.17000 0.19094 0.21830 0.24011 0.25966 0.28066 0.30016 0.30612 0.31314 0.33145 0.34239 0.35616 0.36760 0.38601 0.39548 0.40851 0.42012 0.49666 0.54422 0.57941 0.58734 0.59232 0.59523 0.60205 0.70158 0.79197 0.83191 0.85091 0.87013 0.87773 0.89241 0.90030 0.92657 0.95082 1.06300 1.07882 1.16275 1.24723 1.29535 1.42108 1.65638 1.92799 22.24748 22.45290 22.54986 22.59162 22.69038 31.36453 41.54062 52.96553 0.57957 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.13731 0.00328 -0.01530 0.01242 -0.02679 -0.02814 0.01683 0.03409 -0.00536 -0.01445 0.00000 0.00403 0.00000 0.00082 0.00036 0.00106 0.00017 0.00000 0.00000 0.00209 0.00000 0.00000 0.00000 0.04383 -0.00002 -0.00520 -0.02448 0.00478 -0.00502 -0.00160 0.00498 -0.00124 -0.02294 0.00000 -0.00997 -0.00180 0.00000 0.00001 -0.01595 -0.00082 0.00889 0.00508 0.00000 -0.00148 0.00000 0.01174 -0.00128 0.02235 -0.01276 0.00148 -0.00270 -0.00003 -0.00916 -0.00263 0.00000 -0.00983 -0.00425 0.00233 -0.00842 -0.00001 -0.00308 -0.00216 0.00131 0.00280 0.00353 0.00109 -0.00203 0.00408 0.00054 0.00654 0.01892 0.15150 0.00021 0.00039 -0.00014 -0.00132 -0.00078 0.00014 -0.00173 -1.73507 0.46067 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.18201 0.00434 -0.02051 0.01663 -0.03581 -0.03770 0.02253 0.04544 -0.00714 -0.01934 0.00000 0.00538 0.00000 0.00108 0.00043 0.00149 0.00024 0.00000 0.00000 0.00279 0.00000 0.00000 0.00000 0.05860 -0.00003 -0.00691 -0.03280 0.00658 -0.00704 -0.00203 0.00642 -0.00190 -0.03054 0.00000 -0.01305 -0.00197 0.00000 0.00001 -0.02077 -0.00165 0.01030 0.00708 0.00000 -0.00072 0.00000 0.01507 -0.00254 0.02884 -0.01762 0.00270 -0.00375 -0.00004 -0.01288 -0.00408 0.00000 -0.01417 -0.00601 0.00425 -0.01165 -0.00001 -0.00596 -0.00305 0.00130 0.00390 0.00515 0.00143 -0.00316 0.00574 0.00094 0.00995 0.03081 0.24927 0.00020 -0.00008 -0.00002 -0.00029 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0.37953 0.00095 0.35701 -1.61760 0.05176 -0.64695 -0.21827 -2.64094 1.69232 0.88073 -2.41168 3.00663 -0.61661 -0.47207 -0.06944 -0.10496 -0.05155 0.01158 -0.03566 0.07964 -0.03805 -0.05439 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13094 0.86134 1.02689 0.90536 1.18663 1.35890 1.39476 0.35065 0.44459 0.49231 1.13264 0.85902 0.97282 0.96620 0.97441 1.23028 1.12513 0.25680 0.39838 0.41140 1.15937 0.83082 0.87719 0.58836 0.99016 1.02921 1.01833 0.01986 0.06230 0.34549 1.17422 0.81422 0.75516 0.48130 0.83671 0.95215 0.85863 0.06184 0.17110 0.22555 1.17440 0.81407 0.78262 0.25139 0.77767 0.92231 0.83992 -0.01332 -0.07206 0.18536 1.17430 0.81424 0.76276 0.45294 0.98431 0.80650 0.83363 0.14098 0.04216 0.21430 1.17426 0.81426 0.75075 0.48853 0.95065 0.90689 0.80958 0.13197 0.06140 0.25833 1.17437 0.81418 0.75965 0.49090 0.91610 0.96147 0.75552 -0.09635 0.13887 0.23175 0.50748 0.18759 0.51228 0.19887 0.51202 0.21728 0.51406 0.23745 1.8146 -2.8743 -0.0003 3.3992 -53.5463 -39.7696 -46.6511 3.1022 0.0008 -0.0006 -6.8906 6.8861 0.0045 3.1022 0.0008 -0.0006 18.2271 -3.4758 -0.0014 4.5116 -21.3537 -0.0023 1.1947 4.8175 -0.0007 0.0000 -662.7901 -319.1961 -45.8027 22.7206 0.0037 9.1838 -0.0053 -0.0019 -0.0010 -167.4088 -109.5054 -75.5386 -0.0002 0.0013 1.9749 0 0 0 0 0 0 0 0 0 0 0 0 109.0580032 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.754475 0.000000 3.674134 1.327982 0.000000 2.390149 2.364327 1.396586 0.000000 1.401049 3.629911 2.413943 1.396826 0.000000 4.162852 2.370900 1.399583 2.408017 2.762368 0.000000 2.424914 4.185702 2.857721 2.467189 1.407444 2.456055 0.000000 3.685631 3.647572 2.434508 2.792989 2.392676 1.398977 1.415787 0.000000 2.677092 2.553483 2.116121 1.089707 2.203265 3.372350 3.472340 3.881446 0.000000 5.248848 2.529334 2.097290 3.357521 3.849590 1.090082 3.470777 2.211318 4.208964 0.000000 2.676944 5.276898 3.948928 3.452369 2.183025 3.457392 1.091392 2.207488 4.377279 4.401651 0.000000 4.595601 4.512458 3.409190 3.885784 3.398987 2.143767 2.182685 1.093428 4.973539 2.539178 2.560696 0.000000 3.7463206 1.7934227 1.2128245 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 8436 LenC2= 1549 LenP2D= 6034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.91D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -422.026612341671 -422.056475237396 -0.029862895724 -422.017922825400 0.038552411996 -421.835922780377 0.182000045023 -421.835875223219 0.000047557158 -421.863685865101 -0.027810641881 -422.089494314193 -0.225808449092 -422.160733357980 -0.071239043787 -422.166112940754 -0.005379582774 -422.182976445303 -0.016863504549 -422.183500536560 -0.000524091257 -422.183595256549 -0.000094719989 -422.183605087792 -0.000009831242 -422.183605590090 -0.000000502298 -422.183605824636 -0.000000234546 -422.183605857076 -0.000000032440 -422.183605858001 -0.000000000925 -422.183605858021 -0.000000000020 -422.183605858025 -0.000000000004 -422.183605858 19 4.208570565449e+02 -1.688500413950e+03 4.963301530318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.13916862e-01 -1.13084255e+00 -1.18685193e-04 1 2 3 4 5 6 7 8 9 10 11 12 9 8 7 6 6 6 6 6 1 1 1 1 0.036640377 0.023403208 -0.000001716 -0.048649414 0.030126036 0.000000438 0.031179460 -0.020308466 -0.000003304 0.010423017 0.011747087 -0.000008623 -0.042095562 -0.017063165 0.000008580 -0.001571043 -0.015609457 0.000003121 0.027530882 -0.014421528 -0.000008707 -0.009912096 0.001684712 0.000005424 -0.000184358 0.007454968 0.000004017 -0.007043857 -0.001180798 0.000001880 0.005570908 -0.001333643 0.000004259 -0.001888314 -0.004498953 -0.000005370 0.048649414 0.016943834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.191712988337 -422.191722537241 -0.000009548904 -422.191705460984 0.000017076258 -422.191730695384 -0.000025234400 -422.191736506640 -0.000005811256 -422.191736553531 -0.000000046891 -422.191736586473 -0.000000032942 -422.191736586870 -0.000000000397 -422.191736586909 -0.000000000039 -422.191736586921 -0.000000000011 -422.191736586923 -0.000000000003 -422.191736587 11 4.203360885160e+02 -1.676330458383e+03 4.906410575650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -24.301402 -18.756803 -14.153238 -10.026465 -9.969549 -9.967024 -9.955123 -9.946198 -1.131864 -1.022170 -0.843607 -0.746421 -0.737114 -0.622022 -0.607705 -0.510995 -0.498760 -0.480698 -0.441117 -0.434099 -0.419897 -0.404441 -0.389807 -0.378696 -0.340518 -0.314537 -0.264783 -0.210732 -0.203971 -0.095270 -0.075462 0.013796 0.044464 0.092738 0.095164 0.117238 0.125089 0.128892 0.161430 0.181319 0.208569 0.238456 0.248323 0.276818 0.299373 0.302311 0.306167 0.320147 0.330181 0.340555 0.365556 0.375315 0.393568 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13100 0.86130 1.02809 0.91541 1.17731 1.34057 1.39656 0.37652 0.45425 0.50394 1.13276 0.85893 0.98042 0.97208 0.94104 1.21520 1.12821 0.26613 0.41150 0.42624 1.15946 0.83080 0.87343 0.63241 0.97600 1.01347 1.00825 0.03781 0.06537 0.35378 1.17428 0.81423 0.75666 0.49838 0.82516 0.95160 0.84780 0.05878 0.15682 0.21991 1.17452 0.81405 0.78390 0.31073 0.75808 0.90072 0.83353 -0.02011 -0.08761 0.19652 1.17435 0.81425 0.76406 0.46683 0.97919 0.79624 0.82507 0.13361 0.03901 0.21444 1.17431 0.81428 0.75168 0.50985 0.94309 0.89499 0.80049 0.12667 0.05482 0.25573 1.17440 0.81421 0.75994 0.50030 0.90625 0.95607 0.75213 -0.09965 0.14022 0.23740 0.50144 0.19278 0.50705 0.20669 0.50701 0.21856 0.51067 0.24539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O N C C C C C H H H H -0.184951 -0.332516 0.049227 -0.303612 0.335667 -0.207048 -0.325909 -0.141271 0.305786 0.286252 0.274430 0.243944 0.00000 6.81365990e-01 -1.23975150e+00 4.99938811e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7319 -3.1511 0.0001 3.5957 -54.2189 -39.6365 -46.9774 2.8240 -0.0003 0.0001 -7.2746 7.3078 -0.0332 2.8240 -0.0003 0.0001 18.6633 -3.9404 0.0008 4.4659 -23.8736 0.0012 1.3410 4.6681 0.0006 -0.0008 -685.5731 -328.6426 -46.2895 22.2372 -0.0101 11.1397 0.0019 -0.0080 0.0024 -172.4268 -113.6787 -77.7765 0.0012 -0.0028 2.6613 0 -422.1917366 5.372E-9 3.014E-4 -5.4084954,5.4331428,-0.0246474,2.0995403,-0.0002434,0.0000403 C01 [X(C5H4F1N1O1)] 0.681366 -1.2397515 0.00005 @ 0.000465346 0.000213996 -0.000000224 0.000052615 -0.000083937 0.000000593 0.000650891 -0.000189548 -0.000000319 -0.000654327 -0.000041857 0.000000155 -0.000283504 -0.000738264 0.000000702 -0.000123758 0.000676822 0.000000132 -0.000292334 0.000763520 0.000000788 -0.000006252 -0.000546606 -0.000000868 0.000070498 -0.000089035 -0.000000529 0.000089350 -0.000027126 -0.000000457 -0.000029208 -0.000055931 -0.000000524 0.000060683 0.000117967 0.000000550 109.0580032 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000123084 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H4FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 109.0580032 0 1 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15281.inp" -scrdir="/scratch/" chk=000123084-Freq.chk nprocshared=12 mem=21GB #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 000123084 1 2 3 4 5 6 7 8 9 10 11 12 19 16 14 12 12 12 12 12 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000756 0.000303 0.001724 0.000716 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -2.433901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.1615776850 88 208 88 29 29 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 109.0580032 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 4.754475 0.000000 3.674134 1.327982 0.000000 2.390149 2.364326 1.396586 0.000000 1.401050 3.629911 2.413943 1.396826 0.000000 4.162853 2.370900 1.399582 2.408018 2.762368 0.000000 2.424913 4.185702 2.857720 2.467190 1.407444 2.456055 0.000000 3.685631 3.647571 2.434508 2.792989 2.392676 1.398976 1.415787 0.000000 2.677092 2.553483 2.116121 1.089706 2.203265 3.372350 3.472340 3.881446 0.000000 5.248848 2.529334 2.097290 3.357522 3.849590 1.090081 3.470777 2.211318 4.208965 0.000000 2.676943 5.276897 3.948927 3.452369 2.183024 3.457392 1.091392 2.207488 4.377278 4.401651 0.000000 4.595601 4.512457 3.409190 3.885785 3.398987 2.143767 2.182686 1.093428 4.973539 2.539178 2.560697 0.000000 C5H4FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 109.0580032 AuxInfo=1/0/N:8,7,6,4,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:12FO1NC3C3C3C3C3HHHH/rB:;s2;s3;s1s4;s3;s5;s6s7;s4;s6;s7;s8;/rC:;;;;;;;;;;;; 3.7463210 1.7934227 1.2128245 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= 8436 LenC2= 1549 LenP2D= 6034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.91D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -422.033586231638 -422.049746258035 -0.016160026397 -422.007130949919 0.042615308116 -421.742167556458 0.264963393461 -421.742138823451 0.000028733007 -421.771848941781 -0.029710118330 -422.046991888411 -0.275142946630 -422.146453093785 -0.099461205374 -422.160592956510 -0.014139862725 -422.189625501616 -0.029032545106 -422.191299118374 -0.001673616757 -422.191714470624 -0.000415352251 -422.191744563415 -0.000030092790 -422.191744870564 -0.000000307149 -422.191745071607 -0.000000201043 -422.191745100420 -0.000000028813 -422.191745102904 -0.000000002484 -422.191745103207 -0.000000000303 -422.191745103237 -0.000000000029 -422.191745103 19 4.203360641557e+02 -1.676330438041e+03 4.906410510969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8624054. IVT= 43534 IEndB= 43534 NGot= 2818572288 MDV= 2810859269 LenX= 2810859269 LenY= 2810851084 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8603470. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.39D-15 2.56D-09 XBig12= 4.20D+02 1.76D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.39D-15 2.56D-09 XBig12= 2.68D+02 4.62D+00. 36 vectors produced by pass 2 Test12= 4.39D-15 2.56D-09 XBig12= 2.10D+00 2.52D-01. 36 vectors produced by pass 3 Test12= 4.39D-15 2.56D-09 XBig12= 1.22D-03 5.58D-03. 30 vectors produced by pass 4 Test12= 4.39D-15 2.56D-09 XBig12= 2.88D-07 5.79D-05. 7 vectors produced by pass 5 Test12= 4.39D-15 2.56D-09 XBig12= 4.82D-11 1.10D-06. 1 vectors produced by pass 6 Test12= 4.39D-15 2.56D-09 XBig12= 4.87D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.12D-15 Solved reduced A of dimension 182 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.308 -9.448 75.740 -0.002 0.001 25.347 259.298 -60.577 179.094 -0.007 0.004 35.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT157.800S 2017-08-27T10:17:24.000+02:00 -24.30140 -18.75680 -14.15324 -10.02647 -9.96955 -9.96703 -9.95512 -9.94620 -1.13186 -1.02217 -0.84361 -0.74642 -0.73711 -0.62202 -0.60771 -0.51100 -0.49876 -0.48070 -0.44112 -0.43410 -0.41990 -0.40444 -0.38981 -0.37870 -0.34052 -0.31454 -0.26478 -0.21073 -0.20397 -0.09527 -0.07546 0.01379 0.04446 0.09274 0.09516 0.11724 0.12509 0.12889 0.16143 0.18132 0.20857 0.23845 0.24832 0.27682 0.29937 0.30231 0.30617 0.32015 0.33018 0.34055 0.36556 0.37532 0.39357 0.40052 0.41230 0.49489 0.52474 0.55789 0.58376 0.58463 0.58732 0.59675 0.70023 0.79096 0.83342 0.84505 0.86121 0.86983 0.89499 0.89648 0.92139 0.95391 1.04896 1.06914 1.15881 1.23515 1.28919 1.40781 1.62211 1.91166 22.24068 22.43306 22.54444 22.58137 22.66741 31.36075 41.51610 52.96344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O N C C C C C H H H H -0.184950 -0.332514 0.049205 -0.303586 0.335662 -0.207021 -0.325923 -0.141287 0.305784 0.286248 0.274436 0.243947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F O N C C C C C -0.184950 -0.332514 0.049205 0.002198 0.335662 0.079227 -0.051487 0.102660 0.00000 -6.60066651e-01 1.25121770e+00 4.96559305e-05 9.03075790e+01 -9.44816629e+00 7.57400383e+01 -1.77603357e-03 8.81439391e-04 2.53474724e+01 -0.0011 -0.0003 0.0008 6.0062 6.0254 9.5268 201.3799 228.3538 323.0796 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 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 201.3795 228.3522 323.0796 447.4159 487.8143 502.9292 531.8263 594.7009 660.2201 732.2856 761.8275 831.2359 850.3491 948.3077 948.6122 992.8884 1071.6308 1135.9193 1164.1059 1267.8100 1274.6407 1288.7684 1420.6999 1476.4911 1536.3492 1618.7604 3171.5470 3202.0130 3219.6286 3225.7511 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