Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 61 62 292 (5D, 7F) def2SVP 81 81 C1[X(C12H14BIN)] C1[X(C12H14BIN)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 295.8505699999999 0 2 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.695,-2.2022,-1.1574;-.8753,-1.4854,1.0707;-2.2569,-1.35,.8996;-2.853,-1.643,-.3131;-2.0503,-2.0986,-1.3643;-.0088,-2.5176,-1.943;-2.8502,-.9889,1.7396;-3.9292,-1.5195,-.4449;-2.4675,-2.3516,-2.3388;1.4433,-1.8764,.0771;1.8901,-2.1939,1.1514;1.9029,-2.4413,-.8883;-.2385,-1.2244,2.3958;.1799,-2.1535,2.8117;.591,-.5087,2.3055;-.9808,-.8207,3.0945;-.1101,-1.9049,.0274;2.0633,.3792,-.2039;-.1309,1.1309,-.0709;-.8901,1.1918,-1.2409;-2.0884,1.9087,-1.2709;-2.5251,2.5903,-.1338;-1.7474,2.5666,1.0257;-.5513,1.8466,1.0512;-.5478,.6761,-2.1449;-2.6824,1.9415,-2.1889;-3.4594,3.1561,-.157;-2.0753,3.1138,1.9143;.053,1.8386,1.9664; /usr/local/CompChem/Gaussian/g16/g16 Output=40_PhI_TS.log chk=40_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 18 19 19 20 20 21 21 22 22 23 23 24 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 19 20 24 21 25 22 26 23 27 24 28 29 1.3749 1.0897 1.3544 1.3987 1.4932 1.3601 1.3827 1.0899 1.3989 1.0912 1.0897 1.206 1.2093 1.5544 2.3561 1.1005 1.0993 1.0965 2.3232 1.396 1.3957 1.3967 1.0956 1.3958 1.0939 1.3964 1.0925 1.3963 1.0938 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 10 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 19 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 122.2768 122.7377 114.9801 120.8607 119.4569 119.6432 120.8376 118.3888 120.7626 118.7323 120.4714 120.7962 118.4943 119.6321 121.8624 116.5734 113.196 105.1144 110.2296 104.5943 106.061 110.4892 111.2676 109.9423 107.0917 109.1052 108.8712 119.7192 117.6142 122.1479 93.119 118.6708 119.7588 119.1864 120.4611 120.0728 119.466 120.1037 119.9548 119.9403 119.5998 120.2065 120.1817 120.0654 119.938 119.9966 120.511 120.0841 119.4018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 11 12 17 10 10 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 18 18 18 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 19 19 19 20 24 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 29 -177.8889 0.9171 1.2259 -179.9681 0.0563 -171.8615 179.2307 7.3129 -177.4083 3.7882 0.3065 -178.4969 113.7505 -127.4254 -6.732 -63.9602 54.864 175.5574 -0.829 170.7099 176.914 -11.5471 0.9677 -178.9866 179.7426 -0.2117 -1.6968 179.5251 178.2573 -0.5207 -149.1034 39.1882 -16.5252 171.7664 96.1521 -75.5563 -112.5668 124.1246 7.5869 -88.1997 109.4597 -165.4226 14.5342 -2.9793 176.9775 165.124 -15.5244 2.8743 -177.774 1.0951 -179.3098 -178.862 0.7332 0.9248 179.6679 -178.6704 0.0727 -1.0302 178.8909 -179.7736 0.1475 -0.8833 179.7606 179.1956 -0.1605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 308 A 292 A 515 308 1171.8161599457 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.30059 0.00491 0.00550 0.00653 0.01489 0.01603 0.01634 0.01696 0.01870 0.01973 0.02119 0.02188 0.02421 0.02434 0.02497 0.02633 0.02651 0.02714 0.02819 0.03023 0.03051 0.03902 0.04069 0.05414 0.05627 0.05972 0.06215 0.07881 0.09131 0.10086 0.10899 0.10902 0.11275 0.11702 0.11764 0.12077 0.12147 0.12435 0.12459 0.12699 0.13305 0.14409 0.15252 0.17728 0.18859 0.18905 0.19168 0.19395 0.20190 0.20478 0.21899 0.23635 0.23918 0.25349 0.27890 0.28449 0.33480 0.34568 0.34875 0.35029 0.35262 0.35294 0.35953 0.35996 0.36396 0.36766 0.37028 0.37135 0.37409 0.38287 0.41461 0.42527 0.45405 0.47102 0.48155 0.48293 0.51170 0.51974 0.55168 0.58629 0.90607 4.986687729e-10 0.00000000e+00 Linear search 1 2 0.00018407 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.58609 2.05895 2.59063 2.63281 2.82050 2.60318 2.62082 2.06088 2.65825 2.06075 2.06032 2.27254 2.28158 2.85038 4.73727 2.08068 2.08063 2.07284 4.50725 2.62684 2.62614 2.63970 2.06488 2.63643 2.06613 2.63819 2.06403 2.63881 2.06603 2.06792 2.13402 2.14468 2.00444 2.11521 2.08759 2.07973 2.12041 2.05989 2.10273 2.06116 2.10837 2.11365 2.07896 2.08153 2.12263 2.06981 2.03216 1.75310 1.97291 1.75099 1.81999 1.93860 1.94437 1.91780 1.86509 1.90057 1.89591 2.07315 2.06238 2.13803 1.61702 2.06704 2.07394 2.11758 2.07851 2.10778 2.09687 2.09893 2.08843 2.09582 2.09226 2.09569 2.09510 2.09726 2.09527 2.09065 2.08036 2.10662 2.09600 -3.11699 0.01248 0.01491 -3.13881 0.00854 -2.98822 3.14110 0.14434 -3.10254 0.05816 0.00007 -3.12241 2.02000 -2.18611 -0.08410 -1.08278 0.99429 3.09630 -0.01601 2.97414 3.08740 -0.20564 0.02299 -3.12440 -3.13817 -0.00238 -0.03004 3.12397 3.11736 -0.01181 -2.73099 0.56116 -0.24579 3.04636 1.63934 -1.35170 -1.90825 2.24765 0.20240 -1.55137 1.82359 -2.95944 0.18973 -0.05730 3.09186 2.95625 -0.20686 0.05503 -3.10807 0.02178 -3.12329 -3.12734 0.01078 0.01488 3.13866 -3.12322 0.00056 -0.01723 3.12468 -3.14101 0.00090 -0.01715 -3.13737 3.12413 0.00391 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -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 0.00000 -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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00009 0.00006 -0.00005 -0.00004 -0.00004 0.00004 0.00012 0.00010 0.00012 0.00001 0.00003 -0.00008 -0.00009 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00025 0.00000 -0.00000 0.00000 -0.00014 0.00001 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 -0.00004 -0.00002 0.00005 -0.00002 0.00003 0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00009 0.00002 -0.00003 -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 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 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2.11758 2.07851 2.10778 2.09687 2.09893 2.08842 2.09583 2.09226 2.09569 2.09510 2.09727 2.09527 2.09065 2.08036 2.10662 2.09600 -3.11698 0.01248 0.01491 -3.13881 0.00857 -2.98821 3.14112 0.14434 -3.10250 0.05817 0.00010 -3.12242 2.01994 -2.18617 -0.08415 -1.08282 0.99425 3.09626 -0.01605 2.97413 3.08735 -0.20567 0.02300 -3.12441 -3.13814 -0.00236 -0.03007 3.12395 3.11736 -0.01181 -2.73083 0.56130 -0.24576 3.04637 1.63943 -1.35163 -1.90830 2.24761 0.20236 -1.55133 1.82371 -2.95934 0.18984 -0.05729 3.09189 2.95616 -0.20695 0.05503 -3.10809 0.02177 -3.12330 -3.12737 0.01075 0.01488 3.13867 -3.12322 0.00056 -0.01722 3.12469 -3.14101 0.00090 -0.01716 -3.13736 3.12411 0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.000764 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.712703e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 18 19 19 20 20 21 21 22 22 23 23 24 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 19 20 24 21 25 22 26 23 27 24 28 29 1.3685 1.0895 1.3709 1.3932 1.4925 1.3775 1.3869 1.0906 1.4067 1.0905 1.0903 1.2026 1.2074 1.5084 2.5069 1.101 1.101 1.0969 2.3851 1.3901 1.3897 1.3969 1.0927 1.3951 1.0933 1.3961 1.0922 1.3964 1.0933 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 10 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 19 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 122.2706 122.8812 114.8461 121.1928 119.6102 119.16 121.4906 118.023 120.4773 118.0957 120.8005 121.103 119.1157 119.2627 121.6178 118.5913 116.4344 100.445 113.0397 100.3241 104.2775 111.0737 111.404 109.8818 106.8617 108.8944 108.6278 118.7828 118.1659 122.5 92.6484 118.4326 118.8278 121.3282 119.0899 120.7667 120.142 120.2598 119.658 120.0819 119.8776 120.074 120.0405 120.1644 120.05 119.7856 119.196 120.7003 120.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 11 12 17 10 10 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 18 18 18 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 19 19 19 20 24 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 -178.5905 0.715 0.854 -179.8405 0.4894 -171.2123 179.9718 8.2702 -177.7624 3.3324 0.0041 -178.9011 115.7373 -125.255 -4.8188 -62.039 56.9686 177.4048 -0.9172 170.4059 176.8949 -11.782 1.3173 -179.0148 -179.8041 -0.1362 -1.7214 178.99 178.6117 -0.6768 -156.4741 32.152 -14.0828 174.5433 93.9274 -77.4465 -109.3347 128.7806 11.5968 -88.8872 104.4837 -169.5633 10.8704 -3.2832 177.1505 169.3804 -11.8522 3.1531 -178.0795 1.2478 -178.9515 -179.1832 0.6175 0.8527 179.8319 -178.9472 0.032 -0.9871 179.031 -179.9666 0.0515 -0.9828 -179.7579 178.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0267792880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 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AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6213,-2.2965,-1.0997;-.9158,-1.4575,1.0923;-2.2731,-1.2944,.8236;-2.8116,-1.6224,-.4117;-1.9515,-2.1557,-1.3888;.094,-2.6824,-1.8253;-2.9052,-.8812,1.6104;-3.8728,-1.4751,-.6151;-2.3168,-2.4485,-2.3734;1.4185,-1.9623,.2546;1.8513,-2.0956,1.3686;1.9753,-2.5307,-.6535;-.352,-1.149,2.4394;.0461,-2.0566,2.9193;.4808,-.432,2.3719;-1.1318,-.7209,3.0811;-.0833,-1.9552,.1142;2.0945,.4054,-.2154;-.1564,1.1865,-.1063;-.9165,1.1798,-1.2701;-2.1519,1.8317,-1.2782;-2.6009,2.5014,-.1397;-1.8047,2.5353,1.0066;-.5699,1.8835,1.0227;-.5607,.6671,-2.1671;-2.7651,1.8176,-2.1833;-3.5661,3.0124,-.1503;-2.1468,3.0727,1.8951;.0515,1.9075,1.9231; 0.5541722 0.3884081 0.2981050 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 29 MxSgA2= 29. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 29 MxSgA2= 29. 1 0.7581 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 53. 8699 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 3.15D-14 1.11D-09 XBig12= 1.86D-01 1.21D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.15D-14 1.11D-09 XBig12= 2.43D-02 2.77D-02. 84 vectors produced by pass 2 Test12= 3.15D-14 1.11D-09 XBig12= 7.75D-04 4.27D-03. 84 vectors produced by pass 3 Test12= 3.15D-14 1.11D-09 XBig12= 1.02D-05 7.27D-04. 84 vectors produced by pass 4 Test12= 3.15D-14 1.11D-09 XBig12= 1.63D-07 8.92D-05. 84 vectors produced by pass 5 Test12= 3.15D-14 1.11D-09 XBig12= 2.26D-09 6.38D-06. 84 vectors produced by pass 6 Test12= 3.15D-14 1.11D-09 XBig12= 1.97D-11 4.16D-07. 62 vectors produced by pass 7 Test12= 3.15D-14 1.11D-09 XBig12= 1.54D-13 3.60D-08. 17 vectors produced by pass 8 Test12= 3.15D-14 1.11D-09 XBig12= 1.56D-15 3.18D-09. 2 vectors produced by pass 9 Test12= 3.15D-14 1.11D-09 XBig12= 5.72D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 669 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 256.010 -6.476 187.160 6.894 20.538 210.410 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 C C C C C H H H H B H H C H H H N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 13 1 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 0.00232 0.00794 -0.00532 0.00664 -0.00100 -0.00029 0.00022 -0.00060 -0.00004 0.02242 -0.00014 -0.00004 -0.00198 0.00082 0.00024 0.00003 0.01140 0.00012 0.54452 -0.00736 0.02380 0.00221 0.02103 -0.00668 0.00374 0.00102 -0.00014 0.00124 0.00333 2.60938 8.92119 -5.97581 7.46927 -1.12177 -1.29843 0.98314 -2.69016 -0.17118 32.15354 -0.60565 -0.18846 -2.22234 3.68000 1.05737 0.12614 3.68383 0.10915 612.14787 -8.27666 26.75296 2.48004 23.64583 -7.51436 16.73103 4.55990 -0.60628 5.52333 14.87267 0.93109 3.18330 -2.13232 2.66522 -0.40028 -0.46331 0.35081 -0.95991 -0.06108 11.47318 -0.21611 -0.06725 -0.79299 1.31312 0.37730 0.04501 1.31448 0.03895 218.42958 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0.000001985 -0.000000337 -0.000000096 0.000003025 -0.000002516 0.000001645 0.000000763 0.000001085 -0.000001420 -0.000003948 0.000000218 0.000002563 -0.000003944 -0.000001704 0.000004162 -0.000005648 0.000003506 -0.000001870 -0.000001606 0.000004100 -0.000001130 -0.000003634 0.000002871 -0.000001072 -0.000001890 0.000004204 -0.000002430 -0.000000336 -0.000008174 -0.000002328 -0.000002084 0.032791218 -0.011233928 -0.001997583 -0.032772550 0.011226242 0.002001955 -0.000009344 0.000003493 -0.000000570 0.000000995 -0.000001326 -0.000000829 -0.000001176 0.000000240 0.000004831 0.000002982 -0.000000255 0.000006225 -0.000016558 0.000006374 -0.000004993 -0.000001749 0.000001969 -0.000001636 -0.000004847 0.000000551 0.000004210 -0.000001954 -0.000000395 0.000005901 0.000001627 -0.000000728 0.000002667 0.000002275 -0.000003056 0.000001131 0.032791218 0.005262678 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7748 0.7713 0.7658 0.7695 0.7693 0.7695 0.7694 0.7693 0.7693 0.7692 0.7692 0.7692 0.7692 open 1 1 1 -842.464640521663 -842.464641647224 -0.000001125561 -842.464641714865 -0.000000067641 -842.464641717464 -0.000000002599 -842.464641718919 -0.000000001455 -842.464641719214 -0.000000000296 -842.464641719555 -0.000000000341 -842.464641719753 -0.000000000198 -842.464641720579 -0.000000000826 -842.464641721538 -0.000000000958 -842.464641722199 -0.000000000661 -842.464641722491 -0.000000000292 -842.464641722535 -0.000000000044 -842.464641722548 -0.000000000013 -842.464641722548 -0.000000000000 -842.464641723 15 0.7692 6.519776631646e+02 -4.221786230477e+03 1.561669541916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7692 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C H H H H B H H C H H H N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 13 1 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 0.01861 0.02949 -0.02481 0.03501 -0.01667 -0.00180 0.00107 -0.00299 0.00056 0.03352 -0.00109 -0.00065 -0.00785 0.00301 0.00208 0.00008 0.00852 0.00004 0.33477 -0.00373 0.02016 0.00243 0.01292 -0.00240 0.00292 0.00054 -0.00016 0.00097 0.00230 20.91845 33.15402 -27.89573 39.35413 -18.73753 -8.02814 4.76445 -13.36984 2.49783 48.08174 -4.88543 -2.88466 -8.82222 13.45382 9.30141 0.35192 2.75437 0.03970 376.34876 -4.19156 22.66520 2.73705 14.52840 -2.69565 13.04777 2.42481 -0.71651 4.34429 10.29006 7.46422 11.83018 -9.95389 14.04253 -6.68602 -2.86464 1.70007 -4.77069 0.89129 17.15676 -1.74324 -1.02932 -3.14799 4.80066 3.31897 0.12557 0.98283 0.01417 134.29060 -1.49565 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1.35652 1.36996 1.37546 1.39052 1.39727 1.41767 1.45434 1.50516 1.51204 1.52224 1.55014 1.60192 1.62618 1.63383 1.65936 1.70993 1.73927 1.74470 1.75471 1.76471 1.77965 1.79633 1.80162 1.81669 1.82891 1.83681 1.84271 1.84660 1.85145 1.85995 1.87197 1.87713 1.88141 1.89691 1.90486 1.91121 1.92898 1.93922 1.94225 1.95868 1.97301 2.01165 2.01901 2.02518 2.03560 2.04000 2.04857 2.06360 2.07568 2.08438 2.10877 2.12004 2.13132 2.15832 2.17484 2.19032 2.22981 2.23541 2.25142 2.25397 2.26433 2.27761 2.32224 2.33266 2.37939 2.39000 2.39508 2.39779 2.40863 2.42095 2.43241 2.43665 2.43955 2.47283 2.50572 2.53427 2.59413 2.60392 2.61508 2.63309 2.66094 2.68854 2.70968 2.72138 2.73100 2.73822 2.75834 2.79626 2.80561 2.81216 2.82513 2.82888 2.86594 2.92322 2.94854 2.95846 2.98188 2.99779 3.03674 3.05597 3.11056 3.13640 3.17818 3.19504 3.20114 3.28657 3.41420 3.68487 3.70514 18.96075 19.02284 19.20091 56.81835 -14.50857 -10.36708 -10.35856 -10.32825 -10.32506 -10.32474 -10.31359 -10.30991 -10.30540 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0.71048 0.71624 0.72309 0.72928 0.73482 0.74021 0.74626 0.75055 0.75567 0.75992 0.76342 0.76838 0.78229 0.78908 0.79394 0.81200 0.81545 0.81865 0.82834 0.83637 0.84560 0.85282 0.85955 0.87415 0.87602 0.89641 0.90970 0.91223 0.93095 0.94517 0.96112 0.96579 1.00765 1.01488 1.04952 1.05327 1.08957 1.11535 1.14247 1.15077 1.18440 1.19649 1.20242 1.22247 1.25578 1.29469 1.31155 1.32759 1.33044 1.33126 1.34201 1.34512 1.35875 1.37145 1.37656 1.39211 1.39909 1.41973 1.45784 1.50808 1.51339 1.52591 1.55232 1.60677 1.62861 1.63558 1.66252 1.71152 1.74094 1.74665 1.75648 1.76618 1.78125 1.79812 1.80317 1.81980 1.83194 1.83897 1.84443 1.84818 1.85350 1.86163 1.87431 1.87921 1.88426 1.89835 1.90642 1.91323 1.93057 1.94073 1.94665 1.96161 1.97606 2.01363 2.02280 2.02767 2.03639 2.04198 2.05055 2.06574 2.07639 2.08492 2.11081 2.12514 2.13234 2.15947 2.17603 2.19135 2.23158 2.23791 2.25250 2.25805 2.26676 2.27987 2.32425 2.33422 2.38228 2.39450 2.39589 2.40153 2.41177 2.42517 2.43394 2.44004 2.44208 2.47653 2.50898 2.53633 2.59467 2.60587 2.61694 2.63470 2.66265 2.68953 2.71203 2.72466 2.73428 2.74135 2.76051 2.79698 2.80734 2.81259 2.82604 2.82954 2.87002 2.93189 2.94989 2.95940 2.98409 3.00058 3.03751 3.05673 3.11365 3.13765 3.17887 3.19652 3.20270 3.28883 3.41596 3.68708 3.70632 18.96148 19.02401 19.20416 56.81876 2-A. -1.73305444e+00 -4.12033461e-01 8.35939375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4050 -1.0473 0.2125 4.5328 -107.6996 -113.1233 -101.8183 1.5134 1.1027 4.5267 -0.1525 -5.5762 5.7287 1.5134 1.1027 4.5267 62.5564 27.1312 -10.1542 22.0171 17.8376 -10.0954 19.7626 1.3170 -5.4097 -4.1400 -2115.3365 -1989.6870 -827.3401 58.1617 -8.3467 45.6117 43.5267 -15.3327 17.9723 -679.9919 -494.4125 -429.5677 12.6958 -7.3429 22.8448 (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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -842.4646417 0.769209 0. 0.750281 6.735E-9 4.095E-6 -0.0220229,-4.292182,4.3142049,1.1678136,1.0291862,3.1613786 C01 [X(C12H14B1I1N1)] -1.7343377 -0.3924515 0.1352477 -0.000007205 -0.000006618 -0.000009695 -0.000013720 -0.000005412 0.000010438 0.000009378 0.000004914 0.000003894 -0.000007623 -0.000001087 -0.000001219 0.000005061 -0.000002731 0.000000080 -0.000000867 0.000000122 -0.000000516 0.000000249 -0.000001977 0.000001938 -0.000000298 -0.000001245 0.000001801 -0.000000884 -0.000000713 0.000000665 -0.000002868 0.000006679 -0.000002547 0.000002337 -0.000001599 -0.000001331 0.000000968 -0.000000347 -0.000000217 -0.000000006 0.000002765 -0.000000486 0.000002796 0.000000691 -0.000000411 0.000001370 -0.000000257 0.000000765 0.000001074 -0.000000715 0.000000595 0.000016858 0.000008538 -0.000000600 -0.000011620 -0.000001008 0.000001198 -0.000000170 -0.000000588 -0.000002388 0.000002094 -0.000002546 -0.000005071 0.000000873 0.000003114 0.000001097 0.000000071 -0.000000085 -0.000000514 0.000001112 0.000001849 -0.000002299 0.000005203 0.000001296 0.000002839 -0.000003012 -0.000000131 0.000001330 -0.000000349 -0.000000848 0.000000497 -0.000001019 -0.000001564 0.000001103 0.000000817 -0.000000506 0.000000034 -0.000000618 0.000000010 -0.000000978 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6722,-2.267,-1.1605;-.8816,-1.4647,1.055;-2.2451,-1.2802,.8356;-2.8292,-1.579,-.3863;-2.0096,-2.1048,-1.4015;.0131,-2.6482,-1.9168;-2.8448,-.8739,1.6507;-3.8947,-1.4153,-.5508;-2.4117,-2.3751,-2.3782;1.4163,-1.9824,.1293;1.885,-2.1413,1.2253;1.9348,-2.5408,-.8073;-.2686,-1.1877,2.3873;.1339,-2.1086,2.837;.5704,-.4797,2.3042;-1.0208,-.762,3.0627;-.0891,-1.9545,.0403;2.1062,.3852,-.3212;-.1296,1.1914,-.1215;-.9287,1.2151,-1.2587;-2.1552,1.882,-1.2131;-2.5569,2.5362,-.0481;-1.7219,2.5395,1.0707;-.4957,1.8726,1.0332;-.61,.7147,-2.1763;-2.7989,1.8918,-2.0968;-3.5154,3.059,-.0167;-2.0269,3.0647,1.9798;.1561,1.8726,1.9122; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 81 C1[X(C12H14BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6722,-2.267,-1.1605;-.8816,-1.4647,1.055;-2.2451,-1.2802,.8356;-2.8292,-1.579,-.3863;-2.0096,-2.1048,-1.4015;.0131,-2.6482,-1.9168;-2.8448,-.8739,1.6507;-3.8947,-1.4153,-.5508;-2.4117,-2.3751,-2.3782;1.4163,-1.9824,.1293;1.885,-2.1413,1.2253;1.9348,-2.5408,-.8073;-.2686,-1.1877,2.3873;.1339,-2.1086,2.837;.5704,-.4797,2.3042;-1.0208,-.762,3.0627;-.0891,-1.9545,.0403;2.1062,.3852,-.3212;-.1296,1.1914,-.1215;-.9287,1.2151,-1.2587;-2.1552,1.882,-1.2131;-2.5569,2.5362,-.0481;-1.7219,2.5395,1.0707;-.4957,1.8726,1.0332;-.61,.7147,-2.1763;-2.7989,1.8918,-2.0968;-3.5154,3.059,-.0167;-2.0269,3.0647,1.9798;.1561,1.8726,1.9122; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "40_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 18 19 19 20 20 21 21 22 22 23 23 24 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 19 20 24 21 25 22 26 23 27 24 28 29 1.3685 1.0895 1.3709 1.3932 1.4925 1.3775 1.3869 1.0906 1.4067 1.0905 1.0903 1.2026 1.2074 1.5084 2.5069 1.101 1.101 1.0969 2.3851 1.3901 1.3897 1.3969 1.0927 1.3951 1.0933 1.3961 1.0922 1.3964 1.0933 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 10 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 19 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 122.2706 122.8812 114.8461 121.1928 119.6102 119.16 121.4906 118.023 120.4773 118.0957 120.8005 121.103 119.1157 119.2627 121.6178 118.5913 116.4344 100.445 113.0397 100.3241 104.2775 111.0737 111.404 109.8818 106.8617 108.8944 108.6278 118.7828 118.1659 122.5 92.6484 118.4326 118.8278 121.3282 119.0899 120.7667 120.142 120.2598 119.658 120.0819 119.8776 120.074 120.0405 120.1644 120.05 119.7856 119.196 120.7003 120.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 11 12 17 10 10 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 18 18 18 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 19 19 19 20 24 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 29 -178.5905 0.715 0.854 -179.8405 0.4894 -171.2123 179.9718 8.2702 -177.7624 3.3324 0.0041 -178.9011 115.7373 -125.255 -4.8188 -62.039 56.9686 177.4048 -0.9172 170.4059 176.8949 -11.782 1.3173 -179.0148 -179.8041 -0.1362 -1.7214 178.99 178.6117 -0.6768 -156.4741 32.152 -14.0828 174.5433 93.9274 -77.4465 -109.3347 128.7806 11.5968 -88.8872 104.4837 -169.5633 10.8704 -3.2832 177.1505 169.3804 -11.8522 3.1531 -178.0795 1.2478 -178.9515 -179.1832 0.6175 0.8527 179.8319 -178.9472 0.032 -0.9871 179.031 -179.9666 0.0515 -0.9828 -179.7579 178.9992 0.2241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.74124 0.00457 0.00492 0.00567 0.01363 0.01513 0.01599 0.01651 0.01846 0.01882 0.02077 0.02166 0.02237 0.02365 0.02390 0.02571 0.02649 0.02699 0.02777 0.02881 0.02944 0.03021 0.03578 0.04097 0.05466 0.05477 0.05775 0.08101 0.08375 0.10142 0.10817 0.10893 0.11213 0.11531 0.11698 0.11999 0.12155 0.12299 0.12339 0.12560 0.12721 0.14218 0.14370 0.15080 0.18777 0.18823 0.19049 0.19372 0.19902 0.20501 0.20834 0.23969 0.24300 0.26954 0.27451 0.28650 0.33372 0.34243 0.34619 0.35161 0.35707 0.36052 0.36099 0.36254 0.36499 0.36673 0.36930 0.36990 0.37245 0.37611 0.41544 0.42877 0.43085 0.44175 0.47612 0.48455 0.48879 0.52095 0.53904 0.54763 1.06442 R19 R15 R14 R6 R3 1 0.74895 -0.30069 0.27864 -0.23940 -0.22365 A31 A34 R7 R9 A33 Angle between quadratic step and forces= 75.05 degrees. 1 2 0.00031627 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.58609 2.05895 2.59063 2.63281 2.82050 2.60318 2.62082 2.06088 2.65825 2.06075 2.06032 2.27254 2.28158 2.85038 4.73727 2.08068 2.08063 2.07284 4.50725 2.62684 2.62614 2.63970 2.06488 2.63643 2.06613 2.63819 2.06403 2.63881 2.06603 2.06792 2.13402 2.14468 2.00444 2.11521 2.08759 2.07973 2.12041 2.05989 2.10273 2.06116 2.10837 2.11365 2.07896 2.08153 2.12263 2.06981 2.03216 1.75310 1.97291 1.75099 1.81999 1.93860 1.94437 1.91780 1.86509 1.90057 1.89591 2.07315 2.06238 2.13803 1.61702 2.06704 2.07394 2.11758 2.07851 2.10778 2.09687 2.09893 2.08843 2.09582 2.09226 2.09569 2.09510 2.09726 2.09527 2.09065 2.08036 2.10662 2.09600 -3.11699 0.01248 0.01491 -3.13881 0.00854 -2.98822 3.14110 0.14434 -3.10254 0.05816 0.00007 -3.12241 2.02000 -2.18611 -0.08410 -1.08278 0.99429 3.09630 -0.01601 2.97414 3.08740 -0.20564 0.02299 -3.12440 -3.13817 -0.00238 -0.03004 3.12397 3.11736 -0.01181 -2.73099 0.56116 -0.24579 3.04636 1.63934 -1.35170 -1.90825 2.24765 0.20240 -1.55137 1.82359 -2.95944 0.18973 -0.05730 3.09186 2.95625 -0.20686 0.05503 -3.10807 0.02178 -3.12329 -3.12734 0.01078 0.01488 3.13866 -3.12322 0.00056 -0.01723 3.12468 -3.14101 0.00090 -0.01715 -3.13737 3.12413 0.00391 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -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 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0.00001 -0.00000 -0.00000 -0.00007 -0.00002 0.00008 -0.00001 0.00006 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00009 -0.00000 -0.00008 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00002 0.00004 -0.00005 0.00008 -0.00001 0.00014 0.00012 0.00014 0.00010 0.00008 0.00010 -0.00011 -0.00003 -0.00007 0.00001 -0.00001 -0.00005 0.00008 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00018 0.00010 0.00000 -0.00007 0.00007 -0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00025 0.00035 0.00035 0.00002 0.00002 -0.00032 -0.00031 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00039 -0.00000 0.00000 -0.00000 -0.00014 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00007 -0.00002 0.00008 -0.00001 0.00006 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00009 -0.00000 -0.00008 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00002 0.00004 -0.00005 0.00008 -0.00001 0.00014 0.00012 0.00014 0.00010 0.00008 0.00010 -0.00011 -0.00003 -0.00007 0.00001 -0.00001 -0.00005 0.00008 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00018 0.00010 0.00000 -0.00007 0.00007 -0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00025 0.00035 0.00035 0.00002 0.00002 -0.00032 -0.00031 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 2.58608 2.05895 2.59065 2.63280 2.82050 2.60320 2.62083 2.06088 2.65826 2.06075 2.06032 2.27255 2.28159 2.85039 4.73689 2.08068 2.08064 2.07284 4.50711 2.62684 2.62614 2.63970 2.06487 2.63643 2.06613 2.63820 2.06403 2.63880 2.06603 2.06791 2.13403 2.14468 2.00444 2.11522 2.08759 2.07973 2.12042 2.05989 2.10272 2.06115 2.10837 2.11365 2.07897 2.08153 2.12263 2.06973 2.03215 1.75318 1.97290 1.75105 1.82000 1.93860 1.94438 1.91781 1.86507 1.90056 1.89592 2.07315 2.06239 2.13803 1.61711 2.06704 2.07386 2.11759 2.07850 2.10779 2.09687 2.09894 2.08842 2.09583 2.09226 2.09569 2.09510 2.09727 2.09527 2.09065 2.08035 2.10663 2.09601 -3.11698 0.01250 0.01490 -3.13881 0.00861 -2.98822 3.14115 0.14432 -3.10250 0.05812 0.00015 -3.12242 2.02014 -2.18599 -0.08396 -1.08268 0.99437 3.09640 -0.01611 2.97411 3.08733 -0.20563 0.02298 -3.12445 -3.13810 -0.00234 -0.03007 3.12394 3.11737 -0.01180 -2.73081 0.56126 -0.24579 3.04628 1.63942 -1.35170 -1.90826 2.24766 0.20241 -1.55143 1.82384 -2.95909 0.19007 -0.05728 3.09188 2.95593 -0.20717 0.05503 -3.10807 0.02175 -3.12331 -3.12736 0.01076 0.01489 3.13869 -3.12322 0.00058 -0.01722 3.12470 -3.14102 0.00090 -0.01717 -3.13739 3.12410 0.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.001538 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.938461e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 10 10 10 10 13 13 13 18 19 19 20 20 21 21 22 22 23 23 24 5 6 17 3 13 17 4 7 5 8 9 11 12 17 18 14 15 16 19 20 24 21 25 22 26 23 27 24 28 29 1.3685 1.0895 1.3709 1.3932 1.4925 1.3775 1.3869 1.0906 1.4067 1.0905 1.0903 1.2026 1.2074 1.5084 2.5069 1.101 1.101 1.0969 2.3851 1.3901 1.3897 1.3969 1.0927 1.3951 1.0933 1.3961 1.0922 1.3964 1.0933 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 11 12 12 17 2 2 2 14 14 15 1 1 2 10 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 17 17 13 17 17 4 7 7 5 8 8 4 9 9 12 17 18 17 18 18 14 15 16 15 16 16 2 10 10 19 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 122.2706 122.8812 114.8461 121.1928 119.6102 119.16 121.4906 118.023 120.4773 118.0957 120.8005 121.103 119.1157 119.2627 121.6178 118.5913 116.4344 100.445 113.0397 100.3241 104.2775 111.0737 111.404 109.8818 106.8617 108.8944 108.6278 118.7828 118.1659 122.5 92.6484 118.4326 118.8278 121.3282 119.0899 120.7667 120.142 120.2598 119.658 120.0819 119.8776 120.074 120.0405 120.1644 120.05 119.7856 119.196 120.7003 120.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 17 17 5 5 6 6 13 13 17 17 3 3 3 17 17 17 3 3 13 13 2 2 7 7 3 3 8 8 11 11 12 12 18 18 11 12 17 10 10 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 17 17 17 17 3 3 3 3 13 13 13 13 13 13 17 17 17 17 4 4 4 4 5 5 5 5 17 17 17 17 17 17 18 18 18 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 9 4 9 2 10 2 10 4 7 4 7 14 15 16 14 15 16 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 1 2 19 19 19 20 24 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 -178.5905 0.715 0.854 -179.8405 0.4894 -171.2123 179.9718 8.2702 -177.7624 3.3324 0.0041 -178.9011 115.7373 -125.255 -4.8188 -62.039 56.9686 177.4048 -0.9172 170.4059 176.8949 -11.782 1.3173 -179.0148 -179.8041 -0.1362 -1.7214 178.99 178.6117 -0.6768 -156.4741 32.152 -14.0828 174.5433 93.9274 -77.4465 -109.3347 128.7806 11.5968 -88.8872 104.4837 -169.5633 10.8704 -3.2832 177.1505 169.3804 -11.8522 3.1531 -178.0795 1.2478 -178.9515 -179.1832 0.6175 0.8527 179.8319 -178.9472 0.032 -0.9871 179.031 -179.9666 0.0515 -0.9828 -179.7579 178.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 292 A 292 515 308 62 61 1165.7013981831 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0270145089 0.000000 2.365495 0.000000 2.726092 1.393222 0.000000 2.392678 2.425518 1.386880 0.000000 1.368499 2.777757 2.395774 1.406684 0.000000 1.089549 3.321540 3.813965 3.400617 2.156874 0.000000 3.816243 2.134976 1.090570 2.155699 3.395416 4.903418 0.000000 3.388392 3.414564 2.159044 1.090501 2.180092 4.319383 2.498408 0.000000 2.126065 3.867317 3.399203 2.185294 1.090274 2.483380 4.321265 2.541618 0.000000 2.471157 2.530927 3.794433 4.295679 3.754325 2.568808 4.658453 5.384334 4.592963 0.000000 3.499596 2.853216 4.236787 5.013629 4.697737 3.692404 4.915085 6.089822 5.612586 1.202574 0.000000 2.645089 3.543759 4.664682 4.878290 4.012637 2.221605 5.627195 5.942692 4.624643 1.207361 2.072096 0.000000 3.730207 1.492545 2.514504 3.795050 4.269280 4.553885 2.697736 4.672519 5.358389 2.927350 2.626288 4.109904 0.000000 4.081058 2.149838 3.217395 4.410238 4.749678 4.785902 3.435791 5.309203 5.809426 2.998758 2.380095 4.087914 1.101048 0.000000 4.091770 2.153923 3.274854 4.472652 4.798890 4.778072 3.499477 5.381770 5.866020 2.775610 2.377552 3.973775 1.101025 1.768569 0.000000 4.496889 2.131764 2.593791 3.979167 4.765510 5.424274 2.309416 4.663015 5.842967 4.004272 3.704295 5.184270 1.096900 1.788207 1.785211 0.000000 1.370901 1.377545 2.394841 2.798351 2.406075 2.078872 3.369772 3.888749 3.379335 1.508354 2.310048 2.271193 2.475669 2.809899 2.781306 3.380183 0.000000 3.931707 3.774015 4.800547 5.312300 4.930192 4.016035 5.476012 6.269386 5.679967 2.506857 2.970452 2.971012 3.930652 4.481456 3.162176 4.748161 3.228700 0.000000 3.651600 3.000711 3.391119 3.877220 4.004667 4.240983 3.844272 4.599401 4.797946 3.539173 4.120546 4.319859 3.460279 4.439841 3.027618 3.840433 3.150324 2.385134 0.000000 3.492907 3.540696 3.513595 3.490015 3.494365 4.030547 4.062066 4.027057 4.042562 4.201144 5.035086 4.744476 4.416178 5.380628 4.220642 4.753104 3.526858 3.283032 1.390062 0.000000 4.406346 4.238656 3.768866 3.621647 3.993890 5.071443 4.033830 3.786298 4.421086 5.430602 6.201240 6.037709 5.093636 6.129300 5.037648 5.153633 4.534138 4.603900 2.402413 1.396869 0.000000 5.278222 4.475528 3.929761 4.138065 4.865179 6.080693 3.820699 4.201945 5.437925 6.019603 6.574965 6.821088 5.003503 6.094151 4.940551 4.786951 5.124863 5.142564 2.775874 2.421108 1.395138 0.000000 5.402115 4.091498 3.862577 4.506848 5.269211 6.232863 3.639902 4.794865 6.043555 5.584181 5.911299 6.535164 4.211656 5.307475 3.986492 3.919138 4.891289 4.607981 2.402993 2.794564 2.415768 1.396073 0.000000 4.688191 3.359591 3.611005 4.401548 4.902941 5.422053 3.666459 4.987175 5.775038 4.397010 4.670679 5.363974 3.354213 4.415899 2.878417 3.366847 3.974661 3.288854 1.389691 2.423285 2.792804 2.420350 1.396397 0.000000 3.150553 3.906949 3.965357 3.659199 3.241682 3.429942 4.707868 4.238850 3.582398 4.086054 5.094323 4.352957 4.956009 5.801520 4.784831 5.458610 3.508409 3.305732 2.163378 1.092687 2.162890 3.411345 3.887113 3.413845 0.000000 4.763939 4.987573 4.355173 3.869601 4.132762 5.343377 4.657870 3.811556 4.293706 6.142743 7.017189 6.612023 5.999455 6.996277 6.028719 6.068400 5.167631 5.429817 3.393751 2.158262 1.093347 2.161241 3.407765 3.886120 2.486594 0.000000 6.144723 5.343107 4.600952 4.703072 5.554277 6.973722 4.324078 4.521971 6.026957 7.053982 7.599258 7.854101 5.861332 6.940110 5.882390 5.505053 6.072713 6.232509 3.868095 3.410776 2.160239 1.092240 2.160722 3.410013 4.312856 2.490506 0.000000 6.334343 4.762656 4.498400 5.273237 6.177206 7.209942 4.036114 5.473873 6.980855 6.383885 6.555468 7.408431 4.619631 5.671625 4.406154 4.102265 5.719270 5.436662 3.394794 3.887834 3.407363 2.161700 1.093298 2.159166 4.980332 4.311731 2.490336 0.000000 5.221471 3.598550 4.106703 5.109678 5.611629 5.926179 4.076423 5.769333 6.560785 4.430385 4.424036 5.480649 3.126019 4.087317 2.420496 3.106427 4.267494 3.317152 2.163685 3.415177 3.887092 3.412228 2.163267 1.094294 4.317787 4.980397 4.313639 2.488172 0.000000 C12H14BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6213,-2.2965,-1.0997;-.9158,-1.4575,1.0923;-2.2731,-1.2944,.8236;-2.8116,-1.6224,-.4117;-1.9515,-2.1557,-1.3888;.094,-2.6824,-1.8253;-2.9052,-.8812,1.6104;-3.8728,-1.4751,-.6151;-2.3168,-2.4485,-2.3734;1.4185,-1.9623,.2546;1.8513,-2.0956,1.3686;1.9753,-2.5307,-.6535;-.352,-1.149,2.4394;.0461,-2.0566,2.9193;.4808,-.432,2.3719;-1.1318,-.7209,3.0811;-.0833,-1.9552,.1142;2.0945,.4054,-.2154;-.1564,1.1865,-.1063;-.9165,1.1798,-1.2701;-2.1519,1.8317,-1.2782;-2.6009,2.5014,-.1397;-1.8047,2.5353,1.0066;-.5699,1.8835,1.0227;-.5607,.6671,-2.1671;-2.7651,1.8176,-2.1833;-3.5661,3.0124,-.1503;-2.1468,3.0727,1.8951;.0515,1.9075,1.9231; 0.5541722 0.3884081 0.2981050 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -842.464641722559 -842.464641723 1 0.7692 6.519776632586e+02 -4.221786229134e+03 1.561669540479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7692 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8699 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.15D-14 1.11D-09 XBig12= 4.28D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.15D-14 1.11D-09 XBig12= 4.45D+01 1.23D+00. 87 vectors produced by pass 2 Test12= 3.15D-14 1.11D-09 XBig12= 2.35D+00 2.14D-01. 87 vectors produced by pass 3 Test12= 3.15D-14 1.11D-09 XBig12= 5.69D-02 3.65D-02. 87 vectors produced by pass 4 Test12= 3.15D-14 1.11D-09 XBig12= 1.02D-03 4.48D-03. 87 vectors produced by pass 5 Test12= 3.15D-14 1.11D-09 XBig12= 1.34D-05 5.61D-04. 87 vectors produced by pass 6 Test12= 3.15D-14 1.11D-09 XBig12= 1.38D-07 4.50D-05. 60 vectors produced by pass 7 Test12= 3.15D-14 1.11D-09 XBig12= 1.23D-09 3.92D-06. 16 vectors produced by pass 8 Test12= 3.15D-14 1.11D-09 XBig12= 1.06D-11 2.45D-07. 3 vectors produced by pass 9 Test12= 3.15D-14 1.11D-09 XBig12= 8.77D-14 2.98D-08. 1 vectors produced by pass 10 Test12= 3.15D-14 1.11D-09 XBig12= 8.57D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 689 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.966 292.920 561.860 -22.458 -24.552 162.965 298.704 24.641 222.062 6.050 18.112 206.964 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 C C C C C H H H H B H H C H H H N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 13 1 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 0.01861 0.02949 -0.02481 0.03501 -0.01667 -0.00180 0.00107 -0.00299 0.00056 0.03352 -0.00109 -0.00065 -0.00785 0.00301 0.00208 0.00008 0.00852 0.00004 0.33477 -0.00373 0.02016 0.00243 0.01292 -0.00240 0.00292 0.00054 -0.00016 0.00097 0.00230 20.91834 33.15401 -27.89573 39.35412 -18.73746 -8.02810 4.76445 -13.36984 2.49780 48.08166 -4.88540 -2.88465 -8.82223 13.45381 9.30141 0.35192 2.75441 0.03970 376.34876 -4.19157 22.66522 2.73704 14.52841 -2.69564 13.04777 2.42481 -0.71651 4.34429 10.29005 7.46418 11.83018 -9.95389 14.04253 -6.68599 -2.86463 1.70008 -4.77069 0.89128 17.15673 -1.74323 -1.02931 -3.14799 4.80065 3.31897 0.12557 0.98284 0.01417 134.29060 -1.49566 8.08751 0.97664 5.18410 -0.96187 4.65577 0.86523 -0.25567 1.55015 3.67175 6.97761 11.05899 -9.30501 13.12712 -6.25014 -2.67789 1.58925 -4.45970 0.83318 16.03831 -1.62959 -0.96221 -2.94278 4.48771 3.10262 0.11739 0.91877 0.01324 125.53643 -1.39816 7.56030 0.91298 4.84615 -0.89917 4.35227 0.80883 -0.23900 1.44910 3.43239 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 -0.060059 -0.087091 0.039349 -0.088067 0.023690 -0.001133 0.003323 0.014294 0.002364 -0.013364 -0.000441 0.000613 -0.001821 -0.001974 -0.002460 -0.002578 -0.074577 0.012008 0.219321 -0.009574 0.012015 -0.000263 0.013380 -0.021824 -0.002324 0.000886 0.000981 -0.000008 -0.003566 0.097200 0.154370 -0.064945 0.162972 -0.033663 0.000672 -0.002978 -0.001636 -0.001666 0.031065 0.000217 0.003232 -0.002319 -0.001278 -0.001685 -0.001241 0.117663 0.029246 -0.022191 -0.013774 -0.004685 0.005971 -0.006099 0.024510 -0.004517 -0.001021 0.000699 -0.000059 -0.001110 -0.037142 -0.067279 0.025596 -0.074905 0.009973 0.000461 -0.000345 -0.012658 -0.000697 -0.017701 0.000223 -0.003844 0.004141 0.003252 0.004145 0.003819 -0.043086 -0.041254 -0.197131 0.023347 -0.007330 -0.005708 -0.007282 -0.002686 0.006841 0.000135 -0.001680 0.000068 0.004676 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 0.027755 0.044558 -0.017383 0.055817 -0.007924 -0.002590 0.001277 -0.000470 -0.000150 0.002618 -0.001409 -0.002826 0.000177 0.000141 0.000371 0.000369 -0.045878 -0.075891 -0.227489 -0.015904 -0.008116 0.000745 -0.005104 -0.005123 0.000592 -0.001094 -0.002111 -0.001848 -0.000051 -0.011184 -0.013927 0.011110 -0.018284 0.002179 -0.007545 0.002480 0.004734 0.000607 -0.000275 0.003546 -0.002653 0.000702 0.001134 0.001597 -0.001593 0.015837 0.009416 -0.000015 0.017602 -0.000467 -0.001435 -0.002292 0.003609 0.003277 0.002441 0.000190 -0.001501 0.000034 -0.064236 -0.079670 0.035891 -0.096295 0.021317 0.003598 -0.000326 -0.005253 0.001314 -0.011197 -0.004603 0.003023 -0.000833 -0.001625 -0.000536 0.000462 -0.063094 -0.004202 -0.015840 -0.011304 -0.000425 -0.004192 0.002072 0.033307 -0.000351 -0.001003 -0.000210 0.001987 0.005756 0.9873 -0.1373 0.0804 -0.0232 0.3757 0.9264 0.1574 0.9165 -0.3677 -0.0648 -0.0629 0.1277 -8.699 -8.442 17.141 -3.104 -3.012 6.116 -2.902 -2.816 5.718 1 C 13 0.9692 -0.2128 -0.1242 0.1808 0.272 0.9452 0.1673 0.9385 -0.3021 -0.0951 -0.0929 0.188 -12.76 -12.462 25.222 -4.553 -4.447 9.0 -4.256 -4.157 8.413 2 C 13 0.165 0.9292 -0.3307 -0.5215 0.3668 0.7704 0.8371 0.0453 0.5451 -0.0808 0.0352 0.0456 -10.843 4.718 6.125 -3.869 1.684 2.185 -3.617 1.574 2.043 3 C 13 -0.1397 0.3556 0.9241 0.971 -0.1337 0.1983 0.1941 0.925 -0.3266 -0.1092 -0.0995 0.2087 -14.653 -13.35 28.004 -5.229 -4.764 9.992 -4.888 -4.453 9.341 4 C 13 0.1209 0.92 -0.3728 0.153 0.3538 0.9227 0.9808 -0.1686 -0.098 -0.0433 0.0185 0.0248 -5.816 2.484 3.333 -2.075 0.886 1.189 -1.94 0.828 1.112 5 C 13 0.7289 -0.0654 0.6815 0.3497 0.8913 -0.2886 -0.5885 0.4487 0.6726 -0.008 -0.0015 0.0095 -4.244 -0.805 5.049 -1.514 -0.287 1.802 -1.416 -0.268 1.684 6 H 1 -0.285 0.9043 0.3179 -0.3477 -0.4066 0.8449 0.8932 0.1303 0.4303 -0.0035 -0.0012 0.0047 -1.865 -0.645 2.51 -0.666 -0.23 0.896 -0.622 -0.215 0.837 7 H 1 -0.1423 0.3494 0.9261 0.1416 0.9332 -0.3303 0.9796 -0.0841 0.1823 -0.0154 2.0E-4 0.0152 -8.199 0.081 8.118 -2.926 0.029 2.897 -2.735 0.027 2.708 8 H 1 0.0949 0.8087 -0.5805 -0.1765 0.5876 0.7897 0.9797 0.0275 0.1985 -0.0026 1.0E-4 0.0025 -1.402 0.077 1.325 -0.5 0.028 0.473 -0.468 0.026 0.442 9 H 1 -0.0435 0.2154 0.9755 0.9975 -0.0449 0.0544 0.0556 0.9755 -0.213 -0.0202 -0.0135 0.0337 -3.452 -2.311 5.763 -1.232 -0.825 2.056 -1.151 -0.771 1.922 10 B 11 -0.4042 0.5376 0.74 0.7937 0.6083 -0.0084 0.4546 -0.5839 0.6726 -0.0051 -0.0016 0.0066 -2.699 -0.831 3.53 -0.963 -0.297 1.26 -0.9 -0.277 1.177 11 H 1 0.3012 -0.2248 0.9267 0.7953 0.5954 -0.1141 -0.5261 0.7713 0.3582 -0.0054 -0.0011 0.0066 -2.903 -0.599 3.502 -1.036 -0.214 1.25 -0.968 -0.2 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(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -842.4646417 0.769209 0. 0.750281 1.27E-9 4.094E-6 0.2312799 0.2452938 -842.2193479 -842.2184038 -842.2767185 -0.0220241,-4.2921807,4.3142047,1.1678128,1.0291854,3.16138 C01 [X(C12H14B1I1N1)] -1.734337 -0.3924515 0.1352471 -3.2256862 -4.3861208 0.3508968 -0.7109187 -0.8672008 0.1229504 -3.9482212 -5.1368822 0.6048637 -4.9904589 -6.4798981 0.9216912 1.8041715 2.3672068 -0.2280105 3.0115235 3.7390364 -0.0818053 2.9258687 3.7339005 -0.5602784 -0.0113067 -0.0235152 0.0653111 1.2467557 1.6725932 -0.2494994 -3.3197103 -4.3306119 0.4056241 0.6747151 0.8252847 -0.0653606 -0.4269413 -0.5456778 0.0640418 2.918236 3.8796444 -0.2409729 -0.6767711 -0.9210348 0.1004433 -0.7007841 -0.8205996 0.1434165 -0.1129593 -0.1770346 0.0617262 -0.1796255 -0.1311767 0.0119585 -0.0599611 -0.1002815 0.0700326 -0.0082626 -0.074902 0.0351305 -0.0079276 0.0222548 -0.048846 0.2137784 0.1852841 -0.0177159 -0.0112142 0.0304472 -0.0164776 -0.0131527 0.0408161 0.0008065 -0.0090078 -0.0021652 0.0738657 0.0852275 0.0109756 -0.0315991 -0.1095753 -0.0320087 -0.014857 -0.1207407 -0.1506287 -0.0004127 -5.6180779 -7.9592401 0.8238098 -4.6649284 -4.8621748 0.539549 0.7494248 0.8678377 0.3039441 0.4572478 0.744634 -0.0844083 0.9009081 0.8738523 -0.0584009 -0.0897743 0.1214235 -0.2238103 0.4473657 0.7319148 -0.0642512 0.6987234 0.4832118 -0.1379608 -0.1441366 -0.4087391 -0.1470836 -0.1353086 -0.1735848 -0.0891701 -0.378477 -0.4303221 0.1050418 -0.4466127 -0.5192007 0.0058942 0.2412649 0.2581852 -0.0742904 0.0652923 -0.0005584 0.0505474 0.2854233 0.4059962 -0.0403375 0.2695886 0.2663221 -0.0622958 0.0570009 0.1573497 -0.0724049 0.398616 0.4800805 -0.0007221 -0.0226743 0.0299083 0.0993283 0.0408503 0.0693311 -0.0669236 0.1393432 0.1293905 0.0019715 9.3943551 12.6775444 -1.3384451 -1.068605 -1.79759 0.1183452 0.5520689 0.9300152 -0.4374293 -9.1042748 -10.9256941 1.2148844 6.0154238 7.2403305 -0.7867956 0.2981534 0.3869527 -0.1453328 6.5583599 7.0995054 -0.8672927 -0.6225642 0.032222 0.0648638 -1.0234662 -1.332211 0.0087161 1.1277385 1.9600112 -0.2425028 -1.0794095 -1.79327 0.2541685 -1.3011303 -1.6694131 0.1902579 0.0426802 -0.0871795 0.1020512 0.0625435 0.0371408 0.0098658 0.9050575 1.2413436 -0.0579414 0.3218661 0.3791 -0.0465537 -0.1251022 -0.1843417 0.0153195 -0.1575728 -0.1847798 -0.0838242 -0.0648264 -0.2892454 -0.0167551 -0.5060508 -0.6741346 0.1617083 -0.5823132 -0.7355278 0.1523256 1.6193457 2.6258619 -0.1527425 -0.1284592 -0.6335071 0.0076728 1.1774966 1.5224418 -0.1216308 -0.1655589 -0.2478563 0.0646945 0.2424399 0.3772191 -0.114326 0.3822324 0.4172142 -0.0426975 0.3083652 0.4645509 -0.1281231 -0.2129405 -0.172997 0.0064733 0.0317307 0.1250038 -0.0460424 0.0220308 0.1899468 -0.0136998 0.0317045 0.0071493 -0.0083148 -0.0069924 -0.0223722 0.0784902 0.2973636 0.405481 -0.002578 -0.1737033 -0.2239925 -0.0438377 -0.0198093 -0.172485 -0.0322467 -0.2578916 -0.3565659 -0.0474007 0.0757444 0.2144553 0.0110132 -0.3541401 -0.4236499 0.0307121 462.5618679|293.7237415|555.4981123|-27.5564955|-27.069814|163.7314625 -0.000007196 -0.000006618 -0.000009691 -0.000013685 -0.000005420 0.000010443 0.000009366 0.000004919 0.000003887 -0.000007632 -0.000001087 -0.000001227 0.000005081 -0.000002740 0.000000070 -0.000000879 0.000000129 -0.000000503 0.000000236 -0.000001967 0.000001955 -0.000000308 -0.000001242 0.000001801 -0.000000885 -0.000000713 0.000000667 -0.000002867 0.000006681 -0.000002556 0.000002338 -0.000001600 -0.000001326 0.000000966 -0.000000345 -0.000000212 -0.000000014 0.000002762 -0.000000481 0.000002797 0.000000686 -0.000000408 0.000001379 -0.000000249 0.000000763 0.000001069 -0.000000711 0.000000600 0.000016855 0.000008529 -0.000000630 -0.000011626 -0.000001012 0.000001201 -0.000000157 -0.000000599 -0.000002392 0.000002105 -0.000002558 -0.000005087 0.000000876 0.000003112 0.000001098 0.000000070 -0.000000078 -0.000000495 0.000001104 0.000001856 -0.000002295 0.000005188 0.000001304 0.000002836 -0.000003013 -0.000000128 0.000001335 -0.000000356 -0.000000848 0.000000487 -0.000001020 -0.000001563 0.000001101 0.000000819 -0.000000508 0.000000030 -0.000000611 0.000000010 -0.000000969 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6722,-2.267,-1.1605;-.8816,-1.4647,1.055;-2.2451,-1.2802,.8356;-2.8292,-1.579,-.3863;-2.0096,-2.1048,-1.4015;.0131,-2.6482,-1.9168;-2.8448,-.8739,1.6507;-3.8947,-1.4153,-.5508;-2.4117,-2.3751,-2.3782;1.4163,-1.9824,.1293;1.885,-2.1413,1.2253;1.9348,-2.5408,-.8073;-.2686,-1.1877,2.3873;.1339,-2.1086,2.837;.5704,-.4797,2.3042;-1.0208,-.762,3.0627;-.0891,-1.9545,.0403;2.1062,.3852,-.3212;-.1296,1.1914,-.1215;-.9287,1.2151,-1.2587;-2.1552,1.882,-1.2131;-2.5569,2.5362,-.0481;-1.7219,2.5395,1.0707;-.4957,1.8726,1.0332;-.61,.7147,-2.1763;-2.7989,1.8918,-2.0968;-3.5154,3.059,-.0167;-2.0269,3.0647,1.9798;.1561,1.8726,1.9122; Gaussian 16 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C12H14BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6722,-2.267,-1.1605;-.8816,-1.4647,1.055;-2.2451,-1.2802,.8356;-2.8292,-1.579,-.3863;-2.0096,-2.1048,-1.4015;.0131,-2.6482,-1.9168;-2.8448,-.8739,1.6507;-3.8947,-1.4153,-.5508;-2.4117,-2.3751,-2.3782;1.4163,-1.9824,.1293;1.885,-2.1413,1.2253;1.9348,-2.5408,-.8073;-.2686,-1.1877,2.3873;.1339,-2.1086,2.837;.5704,-.4797,2.3042;-1.0208,-.762,3.0627;-.0891,-1.9545,.0403;2.1062,.3852,-.3212;-.1296,1.1914,-.1215;-.9287,1.2151,-1.2587;-2.1552,1.882,-1.2131;-2.5569,2.5362,-.0481;-1.7219,2.5395,1.0707;-.4957,1.8726,1.0332;-.61,.7147,-2.1763;-2.7989,1.8918,-2.0968;-3.5154,3.059,-.0167;-2.0269,3.0647,1.9798;.1561,1.8726,1.9122; chk=40_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 11 1 1 12 1 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 0 1 1 1 2 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "40_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 773 A 680 A 680 1061 773 62 61 1165.7013981831 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0270145089 0.000000 2.365495 0.000000 2.726092 1.393222 0.000000 2.392678 2.425518 1.386880 0.000000 1.368499 2.777757 2.395774 1.406684 0.000000 1.089549 3.321540 3.813965 3.400617 2.156874 0.000000 3.816243 2.134976 1.090570 2.155699 3.395416 4.903418 0.000000 3.388392 3.414564 2.159044 1.090501 2.180092 4.319383 2.498408 0.000000 2.126065 3.867317 3.399203 2.185294 1.090274 2.483380 4.321265 2.541618 0.000000 2.471157 2.530927 3.794433 4.295679 3.754325 2.568808 4.658453 5.384334 4.592963 0.000000 3.499596 2.853216 4.236787 5.013629 4.697737 3.692404 4.915085 6.089822 5.612586 1.202574 0.000000 2.645089 3.543759 4.664682 4.878290 4.012637 2.221605 5.627195 5.942692 4.624643 1.207361 2.072096 0.000000 3.730207 1.492545 2.514504 3.795050 4.269280 4.553885 2.697736 4.672519 5.358389 2.927350 2.626288 4.109904 0.000000 4.081058 2.149838 3.217395 4.410238 4.749678 4.785902 3.435791 5.309203 5.809426 2.998758 2.380095 4.087914 1.101048 0.000000 4.091770 2.153923 3.274854 4.472652 4.798890 4.778072 3.499477 5.381770 5.866020 2.775610 2.377552 3.973775 1.101025 1.768569 0.000000 4.496889 2.131764 2.593791 3.979167 4.765510 5.424274 2.309416 4.663015 5.842967 4.004272 3.704295 5.184270 1.096900 1.788207 1.785211 0.000000 1.370901 1.377545 2.394841 2.798351 2.406075 2.078872 3.369772 3.888749 3.379335 1.508354 2.310048 2.271193 2.475669 2.809899 2.781306 3.380183 0.000000 3.931707 3.774015 4.800547 5.312300 4.930192 4.016035 5.476012 6.269386 5.679967 2.506857 2.970452 2.971012 3.930652 4.481456 3.162176 4.748161 3.228700 0.000000 3.651600 3.000711 3.391119 3.877220 4.004667 4.240983 3.844272 4.599401 4.797946 3.539173 4.120546 4.319859 3.460279 4.439841 3.027618 3.840433 3.150324 2.385134 0.000000 3.492907 3.540696 3.513595 3.490015 3.494365 4.030547 4.062066 4.027057 4.042562 4.201144 5.035086 4.744476 4.416178 5.380628 4.220642 4.753104 3.526858 3.283032 1.390062 0.000000 4.406346 4.238656 3.768866 3.621647 3.993890 5.071443 4.033830 3.786298 4.421086 5.430602 6.201240 6.037709 5.093636 6.129300 5.037648 5.153633 4.534138 4.603900 2.402413 1.396869 0.000000 5.278222 4.475528 3.929761 4.138065 4.865179 6.080693 3.820699 4.201945 5.437925 6.019603 6.574965 6.821088 5.003503 6.094151 4.940551 4.786951 5.124863 5.142564 2.775874 2.421108 1.395138 0.000000 5.402115 4.091498 3.862577 4.506848 5.269211 6.232863 3.639902 4.794865 6.043555 5.584181 5.911299 6.535164 4.211656 5.307475 3.986492 3.919138 4.891289 4.607981 2.402993 2.794564 2.415768 1.396073 0.000000 4.688191 3.359591 3.611005 4.401548 4.902941 5.422053 3.666459 4.987175 5.775038 4.397010 4.670679 5.363974 3.354213 4.415899 2.878417 3.366847 3.974661 3.288854 1.389691 2.423285 2.792804 2.420350 1.396397 0.000000 3.150553 3.906949 3.965357 3.659199 3.241682 3.429942 4.707868 4.238850 3.582398 4.086054 5.094323 4.352957 4.956009 5.801520 4.784831 5.458610 3.508409 3.305732 2.163378 1.092687 2.162890 3.411345 3.887113 3.413845 0.000000 4.763939 4.987573 4.355173 3.869601 4.132762 5.343377 4.657870 3.811556 4.293706 6.142743 7.017189 6.612023 5.999455 6.996277 6.028719 6.068400 5.167631 5.429817 3.393751 2.158262 1.093347 2.161241 3.407765 3.886120 2.486594 0.000000 6.144723 5.343107 4.600952 4.703072 5.554277 6.973722 4.324078 4.521971 6.026957 7.053982 7.599258 7.854101 5.861332 6.940110 5.882390 5.505053 6.072713 6.232509 3.868095 3.410776 2.160239 1.092240 2.160722 3.410013 4.312856 2.490506 0.000000 6.334343 4.762656 4.498400 5.273237 6.177206 7.209942 4.036114 5.473873 6.980855 6.383885 6.555468 7.408431 4.619631 5.671625 4.406154 4.102265 5.719270 5.436662 3.394794 3.887834 3.407363 2.161700 1.093298 2.159166 4.980332 4.311731 2.490336 0.000000 5.221471 3.598550 4.106703 5.109678 5.611629 5.926179 4.076423 5.769333 6.560785 4.430385 4.424036 5.480649 3.126019 4.087317 2.420496 3.106427 4.267494 3.317152 2.163685 3.415177 3.887092 3.412228 2.163267 1.094294 4.317787 4.980397 4.313639 2.488172 0.000000 C12H14BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.8505699999999 AuxInfo=1/0/N:13,22,21,23,4,5,3,20,24,1,2,19,10,18,17/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.2/rA:29nC3C3C3C3C3HHHHB4HHCHHHNI2C3C3C3C3C3C3HHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s2;s13;s13;s13;s1s2s10;s10;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:-.6213,-2.2965,-1.0997;-.9158,-1.4575,1.0923;-2.2731,-1.2944,.8236;-2.8116,-1.6224,-.4117;-1.9515,-2.1557,-1.3888;.094,-2.6824,-1.8253;-2.9052,-.8812,1.6104;-3.8728,-1.4751,-.6151;-2.3168,-2.4485,-2.3734;1.4185,-1.9623,.2546;1.8513,-2.0956,1.3686;1.9753,-2.5307,-.6535;-.352,-1.149,2.4394;.0461,-2.0566,2.9193;.4808,-.432,2.3719;-1.1318,-.7209,3.0811;-.0833,-1.9552,.1142;2.0945,.4054,-.2154;-.1564,1.1865,-.1063;-.9165,1.1798,-1.2701;-2.1519,1.8317,-1.2782;-2.6009,2.5014,-.1397;-1.8047,2.5353,1.0066;-.5699,1.8835,1.0227;-.5607,.6671,-2.1671;-2.7651,1.8176,-2.1833;-3.5661,3.0124,-.1503;-2.1468,3.0727,1.8951;.0515,1.9075,1.9231; 0.5541722 0.3884081 0.2981050 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 768 768 768 768 768 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -842.773748849861 -842.910484574568 -0.136735724707 -843.051987545736 -0.141502971168 -843.052267911204 -0.000280365468 -843.052341806325 -0.000073895121 -843.052360140989 -0.000018334665 -843.052364659495 -0.000004518505 -843.052369991786 -0.000005332291 -843.052373107382 -0.000003115596 -843.052384517512 -0.000011410130 -843.052401224619 -0.000016707107 -843.052418500464 -0.000017275845 -843.052433669578 -0.000015169115 -843.052438765981 -0.000005096402 -843.052440010007 -0.000001244026 -843.052440071606 -0.000000061599 -843.052440086415 -0.000000014810 -843.052440096750 -0.000000010335 -843.052440098392 -0.000000001641 -843.052440099371 -0.000000000980 -843.052440099459 -0.000000000088 -843.052440099470 -0.000000000011 -843.052440099483 -0.000000000013 -843.052440099 23 0.7659 6.556829783442e+02 -4.226717027755e+03 1.562307225637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571652362 LenY= 1571054060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7659 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 C C C C C H H H H B H H C H H H N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 13 1 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 0.00393 0.00755 -0.00954 0.00894 -0.00673 -0.00129 0.00078 -0.00213 0.00038 0.02256 -0.00106 -0.00055 -0.00405 0.00227 0.00144 0.00006 0.00333 0.00010 0.30240 -0.00252 0.01916 0.00124 0.01361 -0.00306 0.00344 0.00086 -0.00012 0.00131 0.00274 4.41263 8.48371 -10.72169 10.05350 -7.56627 -5.77822 3.47577 -9.50614 1.71167 32.35325 -4.72927 -2.45947 -4.55402 10.15431 6.45203 0.27374 1.07720 0.09001 339.95406 -2.83370 21.54415 1.39324 15.29831 -3.44450 15.39361 3.83131 -0.55495 5.87113 12.24253 1.57454 3.02720 -3.82577 3.58734 -2.69983 -2.06181 1.24024 -3.39203 0.61076 11.54444 -1.68752 -0.87760 -1.62499 3.62331 2.30225 0.09768 0.38437 0.03212 121.30406 -1.01114 7.68749 0.49714 5.45882 -1.22908 5.49282 1.36711 -0.19802 2.09496 4.36844 1.47190 2.82986 -3.57637 3.35349 -2.52383 -1.92741 1.15939 -3.17091 0.57095 10.79188 -1.57751 -0.82039 -1.51906 3.38711 2.15217 0.09131 0.35932 0.03003 113.39647 -0.94522 7.18635 0.46474 5.10297 -1.14896 5.13476 1.27799 -0.18511 1.95840 4.08367 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 -0.045579 -0.067952 0.030352 -0.065533 0.017001 -0.001100 0.002791 0.010104 0.001763 -0.012522 -0.001016 -0.000154 -0.001613 -0.001756 -0.002633 -0.002111 -0.051589 0.021286 0.280615 -0.010703 0.014965 0.001330 0.016161 -0.025314 -0.002451 0.001119 0.000997 -0.000044 -0.003971 0.072663 0.120930 -0.049453 0.121595 -0.023642 0.001215 -0.002398 -0.000700 -0.001158 0.027857 0.000973 0.004019 -0.001966 -0.000830 -0.001697 -0.001101 0.081827 0.025963 -0.031708 -0.020518 -0.005110 0.003326 -0.006388 0.024220 -0.005660 -0.001430 0.000513 -0.000197 -0.001745 -0.027085 -0.052978 0.019101 -0.056062 0.006641 -0.000115 -0.000394 -0.009404 -0.000605 -0.015335 0.000042 -0.003865 0.003579 0.002586 0.004330 0.003213 -0.030238 -0.047250 -0.248907 0.031221 -0.009855 -0.004656 -0.009773 0.001094 0.008111 0.000311 -0.001510 0.000241 0.005716 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 0.021444 0.033530 -0.012441 0.041968 -0.004403 -0.001586 0.001372 0.000200 0.000200 0.002868 -0.001346 -0.002423 0.000414 0.000224 0.000095 0.000487 -0.050234 -0.083073 -0.288951 -0.020458 -0.008845 -0.001556 -0.005891 -0.010396 0.000637 -0.001127 -0.002194 -0.002056 -0.000204 -0.008488 -0.010501 0.007885 -0.013563 0.001514 -0.005219 0.001492 0.003426 0.000765 -0.000660 0.002661 -0.001989 0.000469 0.000575 0.000883 -0.001639 0.017395 0.008806 0.001162 0.023441 -0.001396 -0.000771 -0.002777 0.003664 0.004107 0.002788 0.000260 -0.001694 -0.000272 -0.049491 -0.061164 0.027160 -0.071137 0.015479 0.002985 -0.000456 -0.003995 0.001182 -0.010144 -0.004839 0.003010 -0.001298 -0.001697 -0.001502 -0.000129 -0.042971 -0.003570 -0.019872 -0.012286 -0.000882 -0.002730 0.001164 0.042483 0.000246 -0.000843 -0.000162 0.002168 0.006640 0.9737 -0.2084 -0.0918 0.1621 0.3511 0.9222 0.1599 0.9129 -0.3757 -0.0494 -0.0474 0.0968 -6.625 -6.363 12.988 -2.364 -2.271 4.634 -2.21 -2.123 4.332 1 C 13 0.9841 -0.1765 -0.0222 0.0735 0.2893 0.9544 0.162 0.9408 -0.2977 -0.0737 -0.0723 0.1461 -9.894 -9.706 19.599 -3.53 -3.463 6.994 -3.3 -3.237 6.538 2 C 13 0.155 0.9311 -0.3303 -0.4831 0.3631 0.7968 0.8618 0.036 0.506 -0.0612 0.0267 0.0345 -8.207 3.583 4.624 -2.928 1.278 1.65 -2.738 1.195 1.543 3 C 13 -0.1528 0.3551 0.9222 0.9687 -0.131 0.211 0.1957 0.9256 -0.324 -0.0812 -0.0742 0.1554 -10.897 -9.952 20.849 -3.888 -3.551 7.439 -3.635 -3.32 6.955 4 C 13 0.0971 0.9177 -0.3853 0.0713 0.3797 0.9224 0.9927 -0.117 -0.0285 -0.0306 0.0131 0.0175 -4.107 1.762 2.345 -1.466 0.629 0.837 -1.37 0.588 0.782 5 C 13 0.7043 -0.1342 0.6971 0.4508 0.8431 -0.2932 -0.5483 0.5208 0.6543 -0.006 -7.0E-4 0.0066 -3.182 -0.358 3.54 -1.135 -0.128 1.263 -1.061 -0.119 1.181 6 H 1 -0.2957 0.8984 0.3246 -0.2316 -0.3971 0.8881 0.9268 0.1874 0.3255 -0.003 -6.0E-4 0.0036 -1.608 -0.309 1.917 -0.574 -0.11 0.684 -0.536 -0.103 0.639 7 H 1 -0.1503 0.3467 0.9258 0.1024 0.9369 -0.3342 0.9833 -0.0445 0.1764 -0.0115 7.0E-4 0.0107 -6.113 0.398 5.714 -2.181 0.142 2.039 -2.039 0.133 1.906 8 H 1 0.0865 0.7645 -0.6388 -0.3772 0.6186 0.6892 0.9221 0.1813 0.3419 -0.0021 0.0 0.0021 -1.133 0.02 1.113 -0.404 0.007 0.397 -0.378 0.007 0.371 9 H 1 0.0039 0.2176 0.976 0.9976 -0.0677 0.0111 0.0685 0.9737 -0.2173 -0.0176 -0.0127 0.0303 -3.013 -2.179 5.192 -1.075 -0.777 1.853 -1.005 -0.727 1.732 10 B 11 -0.3376 0.5609 0.7559 0.8719 0.489 0.0266 -0.3547 0.668 -0.6542 -0.0047 -0.0017 0.0064 -2.527 -0.901 3.429 -0.902 -0.322 1.223 -0.843 -0.301 1.144 11 H 1 0.2556 -0.2393 0.9367 0.8732 0.4731 -0.1174 -0.415 0.8479 0.3299 -0.0052 -0.0012 0.0064 -2.762 -0.64 3.402 -0.986 -0.228 1.214 -0.921 -0.213 1.135 12 H 1 -0.4884 0.8453 0.2168 0.8701 0.4908 0.0465 0.0671 -0.2113 0.9751 -0.0025 -0.0014 0.0039 -0.341 -0.182 0.522 -0.122 -0.065 0.186 -0.114 -0.061 0.174 13 C 13 0.8029 -0.5224 -0.2872 0.5896 0.767 0.2531 0.0881 -0.3725 0.9238 -0.0021 -0.0012 0.0033 -1.124 -0.65 1.774 -0.401 -0.232 0.633 -0.375 -0.217 0.592 14 H 1 0.9312 -0.3162 -0.181 0.3466 0.9221 0.172 0.1125 -0.2229 0.9683 -0.0028 -0.0019 0.0048 -1.514 -1.036 2.55 -0.54 -0.37 0.91 -0.505 -0.346 0.85 15 H 1 0.9308 -0.2641 0.2526 0.2399 0.963 0.1229 -0.2757 -0.0538 0.9597 -0.0027 -0.001 0.0037 -1.438 -0.532 1.969 -0.513 -0.19 0.703 -0.48 -0.177 0.657 16 H 1 0.9518 0.2859 -0.111 0.0124 0.3257 0.9454 -0.3065 0.9012 -0.3065 -0.0687 -0.0448 0.1135 -2.65 -1.728 4.378 -0.946 -0.617 1.562 -0.884 -0.577 1.46 17 N 14 0.6977 0.6577 -0.284 0.1661 0.2372 0.9572 -0.6969 0.715 -0.0563 -0.0606 -0.0466 0.1072 -6.516 -5.01 11.525 -2.325 -1.788 4.113 -2.173 -1.671 3.844 18 I 127 0.146 0.2742 0.9505 0.4914 0.8138 -0.3102 0.8586 -0.5124 0.0159 -0.2545 -0.1986 0.4531 -34.146 -26.653 60.799 -12.184 -9.51 21.695 -11.39 -8.89 20.28 19 C 13 0.6599 0.7457 -0.0923 0.6073 -0.6016 -0.5189 0.4424 -0.2863 0.8499 -0.0371 -0.0105 0.0476 -4.979 -1.404 6.383 -1.776 -0.501 2.277 -1.661 -0.468 2.129 20 C 13 0.2079 0.467 0.8594 0.2856 0.8114 -0.51 0.9355 -0.3515 -0.0353 -0.0107 -0.0077 0.0183 -1.432 -1.029 2.461 -0.511 -0.367 0.878 -0.478 -0.343 0.821 21 C 13 0.1713 0.3119 0.9345 0.9146 0.3023 -0.2686 -0.3663 0.9008 -0.2335 -0.0057 0.001 0.0047 -0.766 0.14 0.626 -0.273 0.05 0.223 -0.256 0.047 0.209 22 C 13 0.0551 -0.2136 0.9754 0.2559 0.9472 0.193 0.9651 -0.2389 -0.1068 -0.0102 -0.0077 0.0179 -1.367 -1.039 2.406 -0.488 -0.371 0.858 -0.456 -0.347 0.802 23 C 13 -0.5937 -0.5181 0.6157 0.8013 -0.3104 0.5115 -0.0739 0.797 0.5994 -0.0382 -0.0189 0.0571 -5.124 -2.543 7.667 -1.828 -0.907 2.736 -1.709 -0.848 2.557 24 C 13 -0.2535 0.9656 0.0577 0.911 0.2583 -0.3216 0.3254 0.029 0.9451 -0.0058 -0.0037 0.0095 -3.101 -1.985 5.086 -1.107 -0.708 1.815 -1.034 -0.662 1.697 25 H 1 -0.6792 -0.2715 0.6819 0.0028 0.9281 0.3723 0.734 -0.2547 0.6296 -0.0021 -0.0018 0.0039 -1.137 -0.945 2.082 -0.406 -0.337 0.743 -0.379 -0.315 0.694 26 H 1 -0.3458 -0.2972 0.89 0.572 0.6851 0.451 0.7438 -0.6651 0.0669 -0.0016 -0.0014 0.003 -0.831 -0.761 1.592 -0.296 -0.271 0.568 -0.277 -0.254 0.531 27 H 1 0.4315 0.8105 -0.396 0.713 -0.0374 0.7002 -0.5527 0.5845 0.594 -0.0024 -0.0016 0.004 -1.254 -0.853 2.108 -0.448 -0.305 0.752 -0.418 -0.285 0.703 28 H 1 PT10834.400S 2024-07-20T02:32:17.000 -14.50923 -10.36744 -10.35520 -10.32837 -10.31888 -10.31783 -10.29925 -10.29838 -10.29050 -10.29008 -10.28724 -10.28652 -10.28617 -6.93580 -6.84788 -4.95147 -4.94787 -4.94377 -1.98645 -1.98612 -1.98268 -1.97964 -1.97905 -1.09676 -0.95455 -0.93773 -0.91662 -0.84331 -0.84175 -0.82402 -0.77074 -0.75874 -0.74097 -0.69444 -0.67966 -0.66181 -0.61150 -0.60218 -0.59585 -0.57205 -0.55853 -0.53446 -0.53353 -0.53118 -0.50802 -0.50409 -0.49751 -0.49285 -0.47425 -0.47014 -0.45803 -0.44948 -0.42545 -0.42159 -0.40624 -0.38522 -0.36486 -0.34709 -0.32946 -0.32242 -0.31781 -0.18162 -0.03115 0.02774 0.05627 0.05755 0.08468 0.10360 0.12001 0.12495 0.13582 0.15028 0.15722 0.15964 0.16212 0.16746 0.17247 0.17573 0.18363 0.18551 0.19558 0.20448 0.20662 0.21571 0.21998 0.22151 0.23268 0.23792 0.24509 0.24897 0.25524 0.26510 0.27163 0.27589 0.28273 0.29127 0.29312 0.30026 0.30560 0.30736 0.31519 0.31792 0.32139 0.32349 0.33749 0.33927 0.34426 0.35061 0.36225 0.36620 0.37476 0.38524 0.39406 0.39767 0.40272 0.40542 0.41278 0.41936 0.42786 0.43313 0.43757 0.44521 0.45116 0.45689 0.45936 0.46662 0.46944 0.47537 0.48104 0.48239 0.48938 0.49461 0.50325 0.50692 0.51278 0.51821 0.52199 0.52847 0.53106 0.53735 0.54615 0.55016 0.55697 0.55905 0.56141 0.56956 0.57316 0.58012 0.58369 0.58549 0.59372 0.60172 0.61378 0.61930 0.63279 0.63496 0.63895 0.64886 0.66730 0.67684 0.68529 0.69308 0.70325 0.70802 0.72678 0.73288 0.73779 0.74847 0.75760 0.76172 0.76389 0.77008 0.77530 0.78015 0.78783 0.79545 0.80553 0.81475 0.82004 0.82348 0.83299 0.84281 0.85344 0.85891 0.86743 0.87868 0.88745 0.89260 0.89824 0.90358 0.92465 0.92944 0.93993 0.94412 0.94738 0.95973 0.96911 0.97453 0.98038 0.98270 0.99372 0.99931 1.00388 1.02093 1.02759 1.03337 1.04041 1.05137 1.05946 1.06123 1.06367 1.08255 1.08942 1.09444 1.10570 1.11271 1.11358 1.11674 1.13172 1.13790 1.14501 1.15435 1.15671 1.17212 1.17978 1.18476 1.19170 1.19521 1.20043 1.21527 1.22287 1.22461 1.23645 1.24416 1.25000 1.25765 1.26929 1.28471 1.28883 1.29964 1.30476 1.30766 1.32617 1.33427 1.34134 1.34944 1.35649 1.36427 1.36882 1.37316 1.37724 1.37972 1.38695 1.39509 1.39808 1.40284 1.41516 1.42167 1.42449 1.43649 1.44061 1.44419 1.44773 1.45529 1.46170 1.47870 1.48598 1.49475 1.49686 1.51394 1.52657 1.53318 1.53551 1.54367 1.55098 1.56092 1.56482 1.57448 1.57938 1.59249 1.59776 1.60170 1.61953 1.63311 1.63681 1.64939 1.65507 1.66310 1.67055 1.68038 1.69185 1.70309 1.70554 1.70656 1.72177 1.74184 1.74235 1.74982 1.75837 1.76454 1.77134 1.78295 1.78888 1.80715 1.81684 1.81892 1.83073 1.83842 1.84354 1.86762 1.87875 1.90089 1.90676 1.92445 1.93041 1.94460 1.95080 1.97014 1.97766 1.98894 1.99171 2.02553 2.03457 2.04687 2.05050 2.06222 2.07959 2.09597 2.10783 2.11171 2.12247 2.12956 2.13512 2.14843 2.17724 2.19234 2.20367 2.20940 2.24472 2.25290 2.26216 2.28904 2.30404 2.31736 2.33612 2.35167 2.37327 2.38430 2.38933 2.40378 2.41352 2.42025 2.43719 2.44085 2.45255 2.46086 2.46774 2.47494 2.48806 2.51571 2.51873 2.53861 2.56558 2.59200 2.60713 2.61963 2.62971 2.67186 2.68113 2.69969 2.71512 2.72897 2.73488 2.74555 2.75841 2.76798 2.78017 2.79825 2.81084 2.81301 2.82487 2.83454 2.83910 2.85127 2.87096 2.87492 2.88833 2.89669 2.90159 2.90628 2.91067 2.91666 2.92756 2.93720 2.95810 2.96605 2.97643 2.98976 3.01388 3.01827 3.03561 3.03974 3.06082 3.06476 3.07025 3.07555 3.07815 3.09060 3.09809 3.11246 3.12412 3.12672 3.13696 3.14219 3.14548 3.14832 3.15364 3.16761 3.16819 3.16849 3.18654 3.18918 3.19242 3.19836 3.20227 3.21263 3.22674 3.23054 3.23624 3.24077 3.24438 3.24797 3.25784 3.26830 3.27638 3.28827 3.29352 3.29929 3.30105 3.31567 3.32615 3.34143 3.34443 3.34845 3.35590 3.36057 3.37482 3.38276 3.39093 3.39793 3.40605 3.41460 3.41950 3.42428 3.42911 3.43584 3.44527 3.45445 3.46019 3.46859 3.48365 3.49222 3.49502 3.50595 3.51156 3.51723 3.52969 3.53329 3.54887 3.55664 3.55980 3.57023 3.57761 3.58824 3.58967 3.59731 3.61031 3.62040 3.62524 3.63349 3.63775 3.65154 3.65972 3.66535 3.67652 3.69509 3.70702 3.70973 3.71844 3.72730 3.73351 3.74612 3.75610 3.76687 3.77111 3.77538 3.81755 3.82141 3.84683 3.85395 3.85643 3.86280 3.86602 3.87750 3.88787 3.89335 3.89733 3.90914 3.91354 3.92562 3.93791 3.94710 3.96819 3.97321 3.98187 3.98747 3.99635 4.00213 4.01252 4.02080 4.02764 4.03807 4.04232 4.05842 4.07560 4.08535 4.09248 4.10548 4.11411 4.12805 4.14997 4.15146 4.16269 4.18996 4.19720 4.20104 4.20788 4.21505 4.22061 4.24496 4.25373 4.26642 4.27806 4.28515 4.28860 4.29796 4.30195 4.31126 4.32342 4.33341 4.34384 4.34729 4.34992 4.36244 4.37983 4.38384 4.39907 4.40195 4.40486 4.41157 4.41784 4.42792 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(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)|(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)|(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) GINC-NODO02 NSF 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-843.0524401 S2=0.765909 S2-1=0. 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