Gaussian 16 GINC-N7004 ZW519 H-TS-propellane-allene-fo-4_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 40 40 224 (5D, 7F) def2SVP 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,.0181,.0496;-2.3014,-1.1898,.513;-3.1204,-.0206,-.0093;-2.2747,.1736,-1.2559;-2.3615,1.0156,.8072;-2.3348,-1.3851,1.5895;-2.2364,-2.0875,-.1109;-2.2114,-.6583,-1.9646;-2.2798,1.1659,-1.718;-2.3913,.9216,1.8973;-2.3594,2.048,.4423;.4529,-.0102,-.0379;1.0162,-1.2195,.106;1.0239,1.1805,-.2703;2.4463,-1.2282,-.386;.624,-2.0046,.7591;2.4835,1.3092,.1297;.5539,1.9714,-.8624;3.1744,-.0624,.3317;2.493,-1.0778,-1.4787;2.95,-2.1818,-.1661;2.6244,1.9318,1.0311;2.9785,1.8613,-.6882;3.2042,-.3033,1.4065;4.2231,.0006,-.0027; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542661.1.houk_pod_xgold.q/Gau-10227.inp" -scrdir="/work/9542661.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 H-TS-propellane-allene-fo-4_tight_redo 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 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 13 13 14 14 15 15 15 17 17 17 19 19 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 19 22 23 24 25 1.5155 1.6098 1.5198 1.5133 1.9672 1.5201 1.0946 1.0951 1.5188 1.522 1.0946 1.0946 1.0946 1.095 1.3419 1.3408 1.5124 1.0939 1.5189 1.0941 1.5506 1.104 1.1006 1.549 1.1045 1.104 1.1019 1.1025 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 A50 A51 2 2 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 13 12 12 15 12 12 17 13 13 13 19 19 20 14 14 14 19 19 22 15 15 15 17 17 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 19 22 23 22 23 23 17 24 25 24 25 25 94.7557 94.5894 121.4895 94.646 117.6731 126.3241 117.3114 116.6312 117.3058 117.8212 114.5727 94.6087 94.053 94.3345 116.7067 117.2388 117.8005 117.3702 114.5715 117.2095 116.9743 117.5311 117.6545 114.3849 115.3103 114.8556 129.8044 111.5457 124.0735 121.9478 116.0308 123.5592 119.6098 106.8032 111.1716 111.8808 109.6245 110.1232 107.2487 112.8247 112.6656 106.1497 109.6209 109.8407 105.3952 113.3284 107.4482 110.4367 109.4407 109.5232 106.4087 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 A52 A53 3 3 1 1 12 12 7 7 -1 -2 177.4441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2741 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 14 14 1 1 13 13 12 12 12 16 16 16 12 12 12 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 13 14 4 5 4 5 8 9 8 9 10 11 10 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 19 22 23 19 22 23 17 24 25 17 24 25 17 24 25 15 24 25 15 24 25 15 24 25 -156.1219 62.3875 -61.0608 157.4486 77.189 -64.3016 -62.2231 156.2842 -157.2324 61.2749 67.2322 -74.2606 61.4433 -157.0591 156.6053 -61.8971 -73.7453 67.7524 11.3344 -170.4506 -104.1974 74.0176 135.8635 -45.9215 156.1571 61.4693 -60.5593 -155.2471 60.7646 -155.8853 155.1935 -61.4564 -61.1899 155.7971 -156.1322 60.8548 162.5426 -34.9288 -15.3489 147.1797 159.2652 -31.0464 -22.8355 146.853 52.9019 -66.6483 173.4699 -110.0558 130.3941 10.5123 17.649 -107.141 137.9965 -152.4719 82.738 -32.1244 -55.4193 65.6109 -178.7234 65.1255 -173.8443 -58.1786 -177.1047 -56.0745 59.5912 20.9448 -98.9556 144.7497 147.3792 27.4788 -88.8159 -97.2638 142.8358 26.5411 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|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 235 A 224 A 373 235 580.0650704755 25 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 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07071 0.00008 0.00136 0.00226 0.00628 0.00655 0.00746 0.00835 0.01369 0.01678 0.02658 0.02792 0.02798 0.02820 0.03067 0.03115 0.03117 0.03683 0.03792 0.03836 0.03865 0.03903 0.04173 0.04402 0.05292 0.05669 0.05751 0.05758 0.06472 0.06823 0.07179 0.07510 0.07722 0.07887 0.09506 0.09967 0.10073 0.10283 0.10617 0.12212 0.13897 0.14065 0.15655 0.15774 0.18651 0.20647 0.24040 0.25799 0.25942 0.27436 0.27506 0.30407 0.30930 0.33045 0.33561 0.33618 0.33746 0.34050 0.34329 0.35709 0.35822 0.35850 0.35877 0.35931 0.35950 0.35976 0.36019 0.50758 0.53542 1.779132397e-14 0.00000000e+00 Linear search 1 2 0.00040194 0.00000007 0.00000005 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 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 A50 A51 A52 A53 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.85394 3.02098 2.85697 2.85139 4.05980 2.87765 2.06847 2.06889 2.87605 2.87890 2.06833 2.06855 2.06831 2.06878 2.53254 2.52961 2.86134 2.06718 2.87357 2.06754 2.93210 2.08496 2.07958 2.92867 2.08605 2.08603 2.08218 2.08269 1.66352 1.66271 2.10348 1.66296 2.07039 2.18225 2.05005 2.04293 2.04721 2.05196 1.99952 1.64727 1.64331 1.64529 2.04363 2.04932 2.05290 2.04777 1.99872 2.04839 2.04653 2.05051 2.05052 1.99705 2.00296 2.00541 2.27463 1.94515 2.16935 2.12910 2.02016 2.16076 2.08785 1.85708 1.94158 1.95479 1.91721 1.92132 1.87237 1.96697 1.96538 1.85162 1.91509 1.91825 1.84093 1.98582 1.87476 1.92313 1.90954 1.90925 1.85662 3.09924 3.08647 -2.73001 1.06927 -1.05764 2.74163 1.32210 -1.16181 -1.06924 2.73159 -2.74138 1.05945 1.18544 -1.29691 1.06285 -2.73815 2.73572 -1.06528 -1.26596 1.21622 0.23955 -2.92081 -1.79153 1.33130 2.38487 -0.77548 2.72556 1.07427 -1.06426 -2.71555 1.06562 -2.72341 2.71508 -1.07395 -1.07044 2.72123 -2.72357 1.06811 2.83629 -0.60002 -0.28298 2.56389 2.77546 -0.54903 -0.38848 2.57021 0.92610 -1.16158 3.02630 -1.92864 2.26687 0.17155 0.30967 -1.86826 2.40961 -2.65718 1.44808 -0.55724 -0.96195 1.15429 -3.11342 1.14151 -3.02543 -1.00996 -3.08361 -0.96738 1.04810 0.35878 -1.73795 2.51781 2.56395 0.46722 -1.56021 -1.70243 2.48402 0.45659 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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2.85394 3.02098 2.85697 2.85139 4.05980 2.87765 2.06847 2.06889 2.87605 2.87890 2.06833 2.06855 2.06831 2.06878 2.53254 2.52961 2.86134 2.06718 2.87356 2.06754 2.93210 2.08496 2.07958 2.92867 2.08605 2.08604 2.08218 2.08269 1.66352 1.66271 2.10355 1.66296 2.07035 2.18223 2.05005 2.04293 2.04721 2.05197 1.99952 1.64727 1.64331 1.64529 2.04363 2.04932 2.05290 2.04777 1.99872 2.04839 2.04653 2.05051 2.05052 1.99705 2.00297 2.00540 2.27463 1.94515 2.16935 2.12910 2.02016 2.16076 2.08785 1.85708 1.94158 1.95479 1.91721 1.92132 1.87237 1.96697 1.96538 1.85162 1.91509 1.91825 1.84093 1.98582 1.87476 1.92313 1.90954 1.90925 1.85662 3.09929 3.08642 -2.73001 1.06927 -1.05764 2.74164 1.32212 -1.16179 -1.06923 2.73159 -2.74138 1.05945 1.18551 -1.29685 1.06284 -2.73816 2.73571 -1.06529 -1.26605 1.21613 0.23889 -2.92147 -1.79221 1.33062 2.38427 -0.77608 2.72557 1.07428 -1.06426 -2.71555 1.06563 -2.72341 2.71509 -1.07395 -1.07045 2.72123 -2.72357 1.06810 2.83630 -0.60000 -0.28297 2.56391 2.77545 -0.54905 -0.38849 2.57020 0.92610 -1.16158 3.02629 -1.92865 2.26686 0.17154 0.30967 -1.86827 2.40961 -2.65717 1.44808 -0.55723 -0.96195 1.15429 -3.11342 1.14151 -3.02543 -1.00996 -3.08362 -0.96738 1.04810 0.35879 -1.73794 2.51781 2.56396 0.46723 -1.56020 -1.70242 2.48403 0.45660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001335 0.000402 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -9.784734e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 13 13 14 14 15 15 15 17 17 17 19 19 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 19 22 23 24 25 1.5102 1.5986 1.5118 1.5089 2.1484 1.5228 1.0946 1.0948 1.5219 1.5234 1.0945 1.0946 1.0945 1.0947 1.3402 1.3386 1.5142 1.0939 1.5206 1.0941 1.5516 1.1033 1.1005 1.5498 1.1039 1.1039 1.1018 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 2 2 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 13 12 12 15 12 12 17 13 13 13 19 19 20 14 14 14 19 19 22 15 15 15 17 17 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 19 22 23 22 23 23 17 24 25 24 25 25 95.3125 95.2665 120.5207 95.2807 118.6247 125.0337 117.4594 117.0515 117.2964 117.5688 114.5639 94.3816 94.1546 94.2682 117.0911 117.4174 117.6224 117.3287 114.5183 117.364 117.2577 117.4856 117.4861 114.4224 114.761 114.9014 130.3267 111.4487 124.2945 121.9885 115.7465 123.8025 119.6248 106.4028 111.2445 112.0011 109.8478 110.0834 107.2791 112.6992 112.608 106.0902 109.7268 109.9075 105.4773 113.7793 107.4159 110.1875 109.4087 109.3921 106.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 1 12 7 -1 177.5734 -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 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 14 14 1 1 13 13 12 12 12 16 16 16 12 12 12 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 13 14 4 5 4 5 8 9 8 9 10 11 10 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 19 22 23 19 22 23 17 24 25 17 24 25 17 24 25 15 24 25 15 24 25 15 24 -156.4179 61.2645 -60.5984 157.0841 75.7505 -66.5671 -61.263 156.5086 -157.0696 60.702 67.9208 -74.3076 60.8967 -156.8847 156.7451 -61.0363 -72.5342 69.6844 13.7251 -167.35 -102.6471 76.2778 136.6432 -44.4319 156.1633 61.5514 -60.9779 -155.5898 61.0558 -156.0397 155.5627 -61.5328 -61.3319 155.9152 -156.049 61.1982 162.5072 -34.3788 -16.2136 146.9003 159.022 -31.457 -22.2585 147.2624 53.0618 -66.5534 173.3939 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0160842938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,.0181,.0496;-2.3014,-1.1898,.513;-3.1204,-.0206,-.0093;-2.2747,.1736,-1.2559;-2.3615,1.0156,.8072;-2.3348,-1.3851,1.5895;-2.2364,-2.0875,-.1109;-2.2114,-.6582,-1.9646;-2.2798,1.1659,-1.718;-2.3913,.9216,1.8973;-2.3594,2.048,.4423;.4529,-.0102,-.0379;1.0162,-1.2195,.106;1.0239,1.1805,-.2703;2.4463,-1.2282,-.386;.624,-2.0046,.7591;2.4835,1.3092,.1297;.5539,1.9714,-.8624;3.1744,-.0624,.3317;2.493,-1.0778,-1.4787;2.95,-2.1818,-.166;2.6244,1.9318,1.031;2.9785,1.8613,-.6882;3.2042,-.3033,1.4065;4.2231,.0006,-.0027; 0.000000 1.515515 0.000000 1.609784 1.520082 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4.845122 2.188593 1.775010 0.000000 4.662294 5.854647 6.156104 5.685304 5.074354 5.992318 6.409876 6.250438 5.674126 5.189290 5.019845 3.103145 3.656931 2.195385 3.467788 4.423869 1.104469 2.806059 2.183618 3.920989 4.296550 0.000000 4.909961 6.215275 6.418652 5.546755 5.609515 6.630102 6.566703 5.908705 5.403163 6.033455 5.459485 3.209966 3.738037 2.111539 3.149562 4.752191 1.103997 2.433364 2.186094 3.082091 4.076755 1.756720 0.000000 4.918238 5.647698 6.487346 6.110176 5.751162 5.646663 5.923403 6.389060 6.480434 5.749020 6.116551 3.121249 2.705291 3.125251 2.154833 3.157741 2.179413 4.164924 1.101934 3.070937 2.463020 2.339352 3.020625 0.000000 5.735557 6.652251 7.343565 6.619809 6.711418 6.889227 6.789506 6.759202 6.825602 6.943257 6.907937 3.770398 3.432904 3.420369 2.194057 4.189831 2.180928 4.252853 1.102544 2.516962 2.531829 2.711805 2.341240 1.765295 0.000000 C11H14 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 0 132.1177 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5.321918 5.304805 5.075069 2.423345 2.923368 1.520625 2.597787 3.851754 0.000000 3.120002 4.590532 4.430689 3.572102 3.614235 5.140012 5.107408 4.169531 3.293887 4.243020 3.335712 2.149068 3.369699 1.094095 3.755959 4.296447 2.270275 0.000000 4.867546 5.730448 6.463432 5.858443 5.806098 5.912480 5.940729 6.070582 6.140389 5.984567 6.082232 2.739531 2.454995 2.555967 1.551603 3.233222 1.549787 3.525394 0.000000 4.588289 5.349772 6.068400 5.115580 5.895036 5.859044 5.205487 4.953598 5.451562 6.379531 6.216370 2.715102 2.172700 2.965042 1.103312 3.059253 2.893312 3.679277 2.187973 0.000000 5.136928 5.534702 6.598800 5.987485 6.411463 5.756348 5.350606 5.839458 6.547604 6.636860 6.950385 3.311314 2.179943 3.883159 1.100469 2.513155 3.539937 4.852845 2.188873 1.774712 0.000000 4.815754 5.960369 6.302608 5.862446 5.212822 6.061474 6.521554 6.428312 5.877748 5.286395 5.191232 3.097669 3.651312 2.195785 3.472788 4.417824 1.103892 2.808032 2.185252 3.933432 4.297657 0.000000 5.076125 6.349078 6.588147 5.752564 5.747150 6.725381 6.717660 6.129781 5.629945 6.128045 5.617904 3.206231 3.740971 2.112179 3.160582 4.755246 1.103882 2.433471 2.187566 3.102815 4.086613 1.757128 0.000000 5.087134 5.776334 6.639006 6.275493 5.903128 5.751657 6.053993 6.554084 6.656433 5.880121 6.283946 3.121379 2.703861 3.129975 2.155211 3.159944 2.179633 4.169121 1.101844 3.072320 2.458589 2.338562 3.019453 0.000000 5.906326 6.791077 7.504075 6.802027 6.855743 6.999709 6.942051 6.953814 7.017204 7.060660 7.065730 3.760200 3.427967 3.417423 2.191431 4.189245 2.179618 4.248674 1.102112 2.514977 2.531019 2.715520 2.339335 1.764503 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6134,-.0209,-.0342;-2.3734,1.1741,-.5588;-3.2112,.0248,-.0146;-2.3906,-.1248,1.2584;-2.4376,-1.0452,-.7745;-2.3809,1.3318,-1.6419;-2.3276,2.093,.0346;-2.346,.7328,1.9371;-2.4106,-1.0987,1.7577;-2.443,-.9919,-1.8677;-2.4535,-2.0627,-.3709;.533,.0044,.0546;1.0871,1.2144,-.103;1.1018,-1.186,.2809;2.5205,1.2348,.3845;.6853,1.9962,-.7542;2.5599,-1.3107,-.1325;.639,-1.9784,.8767;3.2442,.0652,-.3336;2.573,1.0933,1.4774;3.0209,2.1874,.1538;2.693,-1.9288,-1.0373;3.0618,-1.8651,.6795;3.2737,.3059,-1.4084;4.2928,.0046,.0002; 2.6219221 0.6104609 0.5547073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 1 0.5947 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.25D+02 9.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 3.58D+01 1.12D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.44D+00 2.13D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.52D-02 3.29D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 5.08D-04 2.75D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.02D-06 2.90D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.39D-08 2.63D-05. 39 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 3.97D-10 1.93D-06. 6 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 2.86D-12 1.62D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.12D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 9.09D-15 Solved reduced A of dimension 573 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.442 -0.736 116.997 1.576 -3.999 91.093 183.222 -1.439 137.736 1.649 -6.926 108.041 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 C C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.01378 -0.00544 -0.21981 -0.00702 -0.00605 0.00031 0.00024 0.00047 0.00041 0.00028 0.00018 -0.26767 0.10958 0.09569 -0.03274 -0.00861 -0.03586 -0.00923 0.04247 0.00536 -0.00056 0.00837 0.00658 -0.00023 0.00277 7.74502 -3.05777 -123.55592 -3.94788 -3.40135 0.68435 0.54696 1.05018 0.92329 0.62122 0.40907 -150.45767 61.59614 53.78423 -18.40131 -19.23825 -20.15526 -20.62690 23.87335 11.97908 -1.24774 18.70902 14.70974 -0.50350 6.18135 2.76361 -1.09109 -44.08783 -1.40870 -1.21369 0.24419 0.19517 0.37473 0.32945 0.22167 0.14597 -53.68704 21.97904 19.19155 -6.56605 -6.86468 -7.19190 -7.36019 8.51860 4.27444 -0.44522 6.67584 5.24880 -0.17966 2.20566 2.58346 -1.01996 -41.21382 -1.31687 -1.13457 0.22827 0.18245 0.35030 0.30798 0.20722 0.13645 -50.18728 20.54626 17.94049 -6.13802 -6.41719 -6.72307 -6.88039 7.96329 3.99579 -0.41620 6.24066 4.90664 -0.16795 2.06188 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 0.165364 -0.056060 -0.514377 -0.069690 -0.045165 0.002647 0.003410 0.001992 0.002589 0.002632 0.003607 -0.267951 -0.075778 -0.113970 -0.010153 -0.015076 -0.012057 -0.013448 0.008472 0.000444 0.003757 0.001810 0.003571 -0.000354 0.003153 -0.081481 0.024971 0.257336 0.040131 0.021692 0.002244 -0.006756 0.001763 -0.002497 0.003784 -0.007651 0.279963 -0.194114 -0.198975 0.006521 0.000884 0.002746 0.001907 0.002800 0.000578 -0.001553 -0.000724 -0.000383 -0.002018 -0.001621 -0.083884 0.031088 0.257041 0.029558 0.023473 -0.004892 0.003346 -0.003755 -0.000092 -0.006416 0.004044 -0.012012 0.269892 0.312946 0.003632 0.014192 0.009311 0.011541 -0.011272 -0.001022 -0.002204 -0.001086 -0.003188 0.002372 -0.001533 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 -0.005987 -0.003924 0.019798 -0.000309 0.007768 -0.002364 -0.005636 -0.002639 0.004208 0.001068 0.005499 -0.007810 -0.113092 0.104476 -0.003414 -0.023477 0.007416 0.026647 -0.014170 -0.000674 0.002367 -0.001395 -0.002220 -0.001211 0.000155 -0.011182 0.003905 0.019470 0.001408 0.008273 0.005658 -0.001365 -0.005028 -0.004008 0.005579 0.000197 -0.005834 -0.278270 0.260830 -0.008791 0.003740 0.010901 -0.006348 -0.009708 0.003897 0.000797 -0.003952 0.000523 -0.003340 0.000883 0.000268 0.004443 -0.000889 0.001814 -0.005865 0.005219 -0.002935 -0.006185 0.006872 -0.003270 -0.000489 -0.058365 0.171443 0.188611 -0.000030 -0.016082 0.000899 -0.013784 0.004404 0.000452 0.001711 0.001302 -0.000935 0.000275 0.000155 0.0447 1.0E-4 0.999 0.0242 0.9997 -0.0012 0.9987 -0.0242 -0.0447 -0.0844 -0.0816 0.166 -11.324 -10.953 22.277 -4.041 -3.908 7.949 -3.777 -3.654 7.431 1 C 13 0.9976 0.0507 -0.0471 -0.0666 0.888 -0.455 0.0188 0.4571 0.8892 -0.0564 0.023 0.0335 -7.574 3.085 4.489 -2.703 1.101 1.602 -2.526 1.029 1.497 2 C 13 0.9994 -0.0256 -0.0252 0.0353 0.5601 0.8277 0.0071 0.828 -0.5606 -0.5154 0.2573 0.2581 -69.159 34.523 34.636 -24.678 12.319 12.359 -23.069 11.516 11.553 3 C 13 0.9999 0.003 -0.0142 0.0145 -0.1644 0.9863 -7.0E-4 0.9864 0.1644 -0.0697 0.0293 0.0404 -9.354 3.929 5.426 -3.338 1.402 1.936 -3.12 1.31 1.81 4 C 13 0.9846 -0.1217 -0.1254 0.1737 0.7605 0.6257 0.0192 -0.6378 0.7699 -0.0472 0.0186 0.0285 -6.331 2.501 3.83 -2.259 0.893 1.366 -2.112 0.834 1.277 5 C 13 -0.422 -0.4098 0.8087 -0.4753 0.8596 0.1876 0.772 0.3052 0.5576 -0.0105 0.0047 0.0058 -5.597 2.503 3.094 -1.997 0.893 1.104 -1.867 0.835 1.032 6 H 1 0.3957 0.8878 0.2349 -0.0681 -0.2267 0.9716 0.9158 -0.4005 -0.0293 -0.01 0.0041 0.0059 -5.36 2.202 3.158 -1.912 0.786 1.127 -1.788 0.734 1.053 7 H 1 0.4166 0.4835 0.7698 0.8566 -0.4924 -0.1544 0.3044 0.7237 -0.6193 -0.0104 0.0044 0.0059 -5.528 2.355 3.172 -1.972 0.84 1.132 -1.844 0.786 1.058 8 H 1 -0.398 0.6967 -0.5968 0.8337 0.5462 0.0816 -0.3828 0.4651 0.7982 -0.0108 0.005 0.0058 -5.755 2.643 3.113 -2.054 0.943 1.111 -1.92 0.881 1.038 9 H 1 -0.4111 0.2417 0.879 0.494 0.8694 -0.0081 0.7661 -0.4309 0.4768 -0.0099 0.0044 0.0055 -5.295 2.359 2.936 -1.889 0.842 1.048 -1.766 0.787 0.979 10 H 1 -0.377 0.9254 0.0378 0.0155 -0.0345 0.9993 0.9261 0.3773 -0.0013 -0.0099 0.0041 0.0058 -5.288 2.168 3.12 -1.887 0.774 1.113 -1.764 0.723 1.041 11 H 1 0.9995 0.0171 0.0266 -0.0294 0.1883 0.9817 -0.0117 0.982 -0.1887 -0.2682 -0.023 0.2913 -35.995 -3.091 39.086 -12.844 -1.103 13.947 -12.007 -1.031 13.038 12 C 13 0.4931 0.8697 -0.0223 0.7315 -0.4007 0.5516 -0.4708 0.2883 0.8338 -0.2626 -0.2237 0.4863 -35.243 -30.014 65.258 -12.576 -10.71 23.286 -11.756 -10.012 21.768 13 C 13 -0.4515 0.8882 -0.0853 0.7903 0.3537 -0.5003 0.4142 0.2933 0.8616 -0.2702 -0.2324 0.5026 -36.259 -31.179 67.438 -12.938 -11.126 24.064 -12.095 -10.4 22.495 14 C 13 0.8939 0.1432 0.4248 0.148 0.8002 -0.5812 -0.4232 0.5824 0.6941 -0.0149 0.0059 0.009 -1.996 0.793 1.203 -0.712 0.283 0.429 -0.666 0.265 0.401 15 C 13 0.7774 0.6115 0.1473 -0.5048 0.4668 0.7262 0.3753 -0.6389 0.6716 -0.0328 0.0013 0.0316 -17.519 0.669 16.85 -6.251 0.239 6.012 -5.844 0.223 5.621 16 H 1 0.8933 -0.2955 -0.3388 0.143 0.9013 -0.4088 0.4262 0.3167 0.8474 -0.0186 0.0035 0.0151 -2.502 0.472 2.03 -0.893 0.168 0.724 -0.835 0.157 0.677 17 C 13 0.784 -0.6159 -0.0776 0.4089 0.4184 0.811 0.467 0.6676 -0.5799 -0.0338 0.0012 0.0325 -18.008 0.656 17.352 -6.426 0.234 6.192 -6.007 0.219 5.788 18 H 1 0.4357 0.1235 0.8916 0.4884 0.7996 -0.3494 0.756 -0.5877 -0.2881 -0.0154 -0.0078 0.0232 -2.067 -1.044 3.111 -0.738 -0.373 1.11 -0.69 -0.348 1.038 19 C 13 -0.6341 -0.1554 0.7575 -0.0408 0.985 0.1679 0.7722 -0.0755 0.6309 -0.0044 7.0E-4 0.0037 -2.335 0.364 1.971 -0.833 0.13 0.703 -0.779 0.121 0.657 20 H 1 -0.1467 0.7006 -0.6983 -0.4012 0.6031 0.6894 0.9042 0.3813 0.1926 -0.0038 -0.0012 0.0049 -2.003 -0.625 2.628 -0.715 -0.223 0.938 -0.668 -0.208 0.877 21 H 1 0.5519 -0.0978 0.8282 0.3069 0.9472 -0.0927 0.7754 -0.3053 -0.5527 -0.0039 -0.0013 0.0052 -2.067 -0.695 2.762 -0.737 -0.248 0.986 -0.689 -0.232 0.921 22 H 1 0.0258 0.3063 0.9516 0.4308 0.8556 -0.2871 0.9021 -0.4173 0.1099 -0.0035 -0.0012 0.0047 -1.854 -0.633 2.487 -0.661 -0.226 0.887 -0.618 -0.211 0.83 23 H 1 0.6984 0.6029 0.3857 -0.4387 0.7864 -0.435 -0.5656 0.1346 0.8137 -0.0032 -0.0015 0.0047 -1.731 -0.797 2.529 -0.618 -0.285 0.902 -0.577 -0.266 0.843 24 H 1 2.88607634e-01 -7.67219069e-02 -3.37339437e-02 1.99441892e+02 -7.36227968e-01 1.16997321e+02 1.57633777e+00 -3.99904693e+00 9.10929291e+01 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 6 6 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.040561219 -0.000232563 -0.001412907 0.001075001 0.001177737 -0.001177851 -0.023750995 -0.000323708 -0.000674257 0.000012000 -0.000508176 0.002376729 0.001318326 -0.000828618 -0.001179830 0.000015721 0.000027604 0.000128195 -0.000456588 0.000012625 -0.000036940 -0.000175250 -0.000061269 0.000010528 -0.000001335 0.000140217 0.000020749 -0.000068084 -0.000067305 0.000068478 -0.000305813 0.000002687 -0.000084604 -0.043387816 0.000161541 0.003558574 0.013102896 -0.006882508 0.001673304 0.013501206 0.008116123 -0.001850436 0.001899750 -0.000900253 0.004655037 -0.001951942 -0.001351599 -0.003234697 0.000879897 0.000208697 -0.006579308 -0.001731039 0.001404000 0.003463000 0.000038372 -0.000469091 -0.000071028 -0.000736377 -0.000205864 0.000216017 0.000468972 0.000304708 -0.000136536 -0.001464547 0.000042217 -0.000328693 0.001435836 0.000254679 0.000505457 0.000079315 -0.000010931 -0.000012591 -0.000358726 -0.000010949 0.000103609 0.043387816 0.007919456 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3101 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.39D+02 8.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.40D+01 1.32D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.42D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.02D-02 5.14D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.16D-04 3.88D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.79D-06 3.00D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.90D-08 2.76D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.46D-10 2.81D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.24D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.48D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2357 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.42D+02 8.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.57D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.92D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.97D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.97D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.46D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2314 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.42D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.44D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.90D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.42D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 9.25D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.09D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.09D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -426.787905706344 -426.832611776686 -0.044706070342 -426.888266809948 -0.055655033263 -426.897854843274 -0.009588033326 -426.900538884547 -0.002684041273 -426.902038534363 -0.001499649816 -426.902598229688 -0.000559695325 -426.902874221743 -0.000275992055 -426.903201941466 -0.000327719723 -426.903388582226 -0.000186640760 -426.903472227136 -0.000083644910 -426.903512719089 -0.000040491953 -426.903529297748 -0.000016578659 -426.903533422195 -0.000004124447 -426.903533798155 -0.000000375960 -426.903533846101 -0.000000047946 -426.903533855298 -0.000000009197 -426.903533856901 -0.000000001603 -426.903533857191 -0.000000000290 -426.903533857261 -0.000000000070 -426.903533857261 0.000000000000 -426.903533857265 -0.000000000004 -426.903533857272 -0.000000000007 -426.903533857 23 0.2315 4.218617385993e+02 -2.131125639692e+03 7.097710887201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.925 -1.068 118.319 1.479 -4.485 91.370 191.932 -1.949 140.461 1.983 -8.089 108.066 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 C C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.00380 0.00151 0.10349 0.00194 0.00165 -0.00010 -0.00007 -0.00017 -0.00015 -0.00009 -0.00004 0.20737 -0.06720 -0.05775 0.02584 0.00627 0.02774 0.00662 -0.02805 -0.00355 0.00053 -0.00523 -0.00398 0.00016 -0.00177 -2.13691 0.85063 58.16988 1.09195 0.92557 -0.23281 -0.16427 -0.38755 -0.32755 -0.20560 -0.10020 116.56083 -37.77440 -32.46049 14.52189 14.01565 15.59076 14.78995 -15.76643 -7.94021 1.18236 -11.68828 -8.88625 0.34937 -3.94680 -0.76250 0.30352 20.75646 0.38964 0.33027 -0.08307 -0.05861 -0.13829 -0.11688 -0.07336 -0.03575 41.59180 -13.47885 -11.58271 5.18177 5.00113 5.56317 5.27742 -5.62586 -2.83326 0.42189 -4.17067 -3.17084 0.12466 -1.40832 -0.71280 0.28374 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.004446 0.001239 -0.011371 0.000005 -0.003470 0.000896 0.002504 0.001223 -0.001804 -0.000483 -0.002504 0.007261 0.079625 -0.071921 0.002753 0.015521 -0.006646 -0.016660 0.009299 0.000829 -0.000980 0.000414 0.000815 0.000901 -0.000054 0.002880 -0.000890 -0.000784 0.001071 -0.002859 -0.002764 0.000682 0.002135 0.001802 -0.002658 0.000188 0.005227 0.178594 -0.164769 0.008598 -0.002787 -0.009531 0.003939 0.006118 -0.001867 -0.000455 0.002186 0.000014 0.001739 -0.000610 -0.000087 -0.002040 0.000171 -0.000646 0.002458 -0.002259 0.001099 0.002734 -0.003077 0.001725 0.000079 0.039149 -0.116693 -0.120201 0.000055 0.009314 -0.000019 0.007769 -0.002992 -0.000127 -0.001316 -0.000239 0.000197 -0.000237 -0.000083 0.9995 -0.027 -0.0173 0.0271 0.9996 0.0059 0.0171 -0.0063 0.9998 -0.1105 0.0544 0.0561 -14.834 7.305 7.529 -5.293 2.607 2.687 -4.948 2.437 2.511 1 C 13 0.0045 0.488 0.8729 -0.0448 0.8721 -0.4873 0.999 0.037 -0.0258 -0.0144 -0.0097 0.0241 -1.935 -1.303 3.238 -0.691 -0.465 1.155 -0.646 -0.435 1.08 2 C 13 0.0265 0.9172 -0.3976 0.0137 0.3973 0.9176 0.9996 -0.0298 -0.0021 -0.1276 -0.1272 0.2548 -17.121 -17.066 34.187 -6.109 -6.09 12.199 -5.711 -5.693 11.404 3 C 13 -0.0032 0.9913 0.1318 -0.0261 -0.1319 0.9909 0.9997 -3.0E-4 0.0263 -0.0168 -0.0119 0.0287 -2.257 -1.594 3.851 -0.806 -0.569 1.374 -0.753 -0.532 1.285 4 C 13 0.0051 -0.6079 0.794 0.1638 0.7838 0.5991 0.9865 -0.127 -0.1036 -0.0122 -0.0078 0.02 -1.631 -1.05 2.681 -0.582 -0.375 0.957 -0.544 -0.35 0.894 5 C 13 0.6414 0.4848 0.5947 -0.6149 0.7884 0.0205 -0.4589 -0.3788 0.8037 -0.0028 -0.0019 0.0047 -1.475 -1.033 2.508 -0.526 -0.369 0.895 -0.492 -0.345 0.837 6 H 1 0.8972 -0.3437 -0.2774 0.1777 -0.2942 0.9391 0.4044 0.8918 0.2029 -0.0026 -0.0019 0.0045 -1.363 -1.027 2.39 -0.486 -0.366 0.853 -0.455 -0.342 0.797 7 H 1 0.1288 0.8041 -0.5804 0.8948 -0.3466 -0.2816 0.4276 0.483 0.7641 -0.0027 -0.0018 0.0045 -1.427 -0.979 2.406 -0.509 -0.349 0.859 -0.476 -0.326 0.803 8 H 1 -0.0531 0.6812 0.7302 0.9102 0.3337 -0.2451 -0.4107 0.6516 -0.6378 -0.0026 -0.0021 0.0047 -1.388 -1.123 2.51 -0.495 -0.401 0.896 -0.463 -0.374 0.837 9 H 1 0.6291 -0.5779 0.5199 0.6354 0.7676 0.0844 -0.4478 0.2772 0.85 -0.0026 -0.0018 0.0045 -1.407 -0.972 2.379 -0.502 -0.347 0.849 -0.469 -0.324 0.794 10 H 1 0.884 0.3735 -0.2811 0.2589 0.1095 0.9597 -0.3892 0.9212 -1.0E-4 -0.0026 -0.0018 0.0044 -1.387 -0.985 2.372 -0.495 -0.351 0.846 -0.463 -0.328 0.791 11 H 1 -0.0124 0.982 -0.1886 -0.023 0.1883 0.9818 0.9997 0.0165 0.0202 -0.235 -0.0241 0.2591 -31.532 -3.238 34.77 -11.251 -1.156 12.407 -10.518 -1.08 11.598 12 C 13 -0.4656 0.2998 0.8327 0.7373 -0.389 0.5523 0.4895 0.8711 -0.04 -0.3201 0.1424 0.1777 -42.954 19.106 23.848 -15.327 6.818 8.51 -14.328 6.373 7.955 13 C 13 0.4212 0.2984 0.8565 0.7827 0.3575 -0.5095 -0.4582 0.885 -0.083 -0.3185 0.1419 0.1766 -42.734 19.042 23.692 -15.249 6.795 8.454 -14.255 6.352 7.903 14 C 13 -0.3699 0.4954 0.786 0.0967 0.8619 -0.4978 0.924 0.1081 0.3667 -0.0093 -0.0071 0.0164 -1.25 -0.948 2.198 -0.446 -0.338 0.784 -0.417 -0.316 0.733 15 C 13 0.4054 -0.6094 0.6813 -0.5154 0.4632 0.721 0.755 0.6435 0.1263 -0.0196 -0.0016 0.0212 -10.448 -0.862 11.31 -3.728 -0.308 4.036 -3.485 -0.288 3.773 16 H 1 0.3856 0.3125 0.8681 0.124 0.9148 -0.3844 0.9143 -0.2559 -0.314 -0.0131 -0.0058 0.0189 -1.76 -0.772 2.532 -0.628 -0.275 0.903 -0.587 -0.258 0.844 17 C 13 0.4879 0.6421 -0.5913 0.425 0.417 0.8034 0.7625 -0.6433 -0.0694 -0.0194 -0.0016 0.021 -10.351 -0.853 11.204 -3.694 -0.304 3.998 -3.453 -0.284 3.737 18 H 1 0.7328 -0.6153 -0.2907 0.4952 0.7751 -0.3924 0.4668 0.1436 0.8726 -0.0148 0.0051 0.0097 -1.989 0.687 1.303 -0.71 0.245 0.465 -0.664 0.229 0.435 19 C 13 0.7479 -0.476 0.4627 0.2833 0.8592 0.426 -0.6003 -0.1875 0.7775 -0.0019 -5.0E-4 0.0024 -1.023 -0.281 1.304 -0.365 -0.1 0.465 -0.341 -0.094 0.435 20 H 1 0.9294 0.2944 0.2226 -0.355 0.5475 0.7578 -0.1012 0.7833 -0.6133 -0.0027 2.0E-4 0.0025 -1.449 0.099 1.35 -0.517 0.035 0.482 -0.483 0.033 0.45 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 146.10955 688.32755 2956.35841 3253.50166 1.0 -0.0 -6.9E-4 -1.0E-5 0.99993 -0.01184 6.9E-4 0.01184 0.99993 asymmetric 1 0.12583 0.02930 0.02662 2.62192 0.61046 0.55471 563057.5 12.51 56.77 116.68 201.01 215.44 266.03 308.77 457.00 592.28 759.69 778.95 781.84 849.86 972.36 1004.06 1060.29 1065.38 1075.92 1161.12 1193.54 1247.65 1325.17 1332.12 1348.05 1380.82 1410.44 1514.35 1547.61 1556.21 1557.20 1562.32 1588.10 1589.57 1611.34 1634.37 1654.42 1655.80 1658.43 1721.25 1779.85 1785.83 1788.92 1835.04 1897.76 1919.93 1954.90 2034.56 2089.26 2100.30 2122.84 2127.56 2128.90 2197.22 2549.87 4376.47 4399.50 4407.75 4440.10 4484.45 4499.66 4511.77 4513.36 4517.77 4588.74 4592.72 4654.68 4657.13 4658.91 0.214457 0.225124 0.226068 0.175524 -426.689077 -426.678410 -426.677466 -426.728010 141.267 40.198 106.380 0.000 0.000 0.000 0.889 2.981 40.848 0.889 2.981 30.272 139.490 34.236 35.260 1 0.593 1.987 8.290 2 0.594 1.981 5.286 3 0.600 1.962 3.864 4 0.615 1.914 2.808 5 0.618 1.903 2.676 6 0.631 1.860 2.278 7 0.645 1.819 2.004 8 0.704 1.640 1.322 9 0.776 1.445 0.921 10 0.883 1.188 0.592 11 0.896 1.159 0.562 12 0.899 1.154 0.558 13 0.948 1.052 0.466 0.183977e-80 -80.735237 -185.899752 0.809412e+18 17.908169 41.235084 0.287736e-94 -94.541006 -217.688710 1 0.238384e+02 1.377278 3.171299 2 0.524439e+01 0.719695 1.657160 3 0.253900e+01 0.404663 0.931770 4 0.145552e+01 0.163018 0.375363 5 0.135427e+01 0.131705 0.303262 6 0.108440e+01 0.035188 0.081024 7 0.923779e+00 -0.034432 -0.079282 8 0.592660e+00 -0.227194 -0.523134 9 0.429250e+00 -0.367290 -0.845716 10 0.303447e+00 -0.517917 -1.192549 11 0.292252e+00 -0.534243 -1.230140 12 0.290618e+00 -0.536678 -1.235746 13 0.255209e+00 -0.593104 -1.365673 0.126590e+05 4.102400 9.446126 1 0.243437e+02 1.386386 3.192272 2 0.576817e+01 0.761038 1.752356 3 0.308776e+01 0.489644 1.127447 4 0.203901e+01 0.309418 0.712462 5 0.194362e+01 0.288612 0.664553 6 0.169412e+01 0.228944 0.527162 7 0.155041e+01 0.190447 0.438521 8 0.127540e+01 0.105647 0.243260 9 0.115898e+01 0.064076 0.147541 10 0.108488e+01 0.035380 0.081466 11 0.107915e+01 0.033081 0.076171 12 0.107832e+01 0.032749 0.075408 13 0.106137e+01 0.025865 0.059557 0.100000e+01 0.000000 0.000000 0.694180e+08 7.841472 18.055656 0.921080e+06 5.964297 13.733302 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6879 -0.1768 -0.0588 0.7127 -72.2799 -63.7927 -65.3189 0.0281 0.2828 -1.3785 -5.1494 3.3378 1.8116 0.0281 0.2828 -1.3785 55.0222 -0.6449 -1.7331 -3.3613 -1.8317 0.8737 -5.3309 -0.4186 0.3948 -0.6469 -2473.9930 -472.0743 -234.6655 3.1766 8.1273 2.9021 -8.0694 2.7470 0.0983 -441.3075 -403.9895 -117.3207 -1.6761 -3.2837 -2.3077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -426.9035339 0.231509 0. 0.021275 9.256E-9 3.544E-7 0.2144573 0.2251241 -426.6784098 -426.6774656 -426.7280101 C01 [X(C11H14)] 0.2705862 0.069261 0.0248287 0.0218621 -0.0253006 0.0064439 -0.0112979 -0.0965038 0.0044053 -0.0695495 0.0319325 -0.0802507 0.553788 0.0688135 -0.030233 0.2898758 0.1245175 -0.0313982 -0.0964544 -0.0364833 0.0682355 -2.3695023 -0.0215024 0.0193655 -0.0407513 -0.0280651 -0.0043693 0.0064135 -0.0379002 -0.0333176 0.561392 -0.0233038 0.0483706 0.0004411 0.0507018 -0.0093745 0.3270428 -0.0193709 0.1336504 0.5173697 -0.0173279 -0.0373901 -0.2420591 0.1087769 0.0524458 -0.188955 0.0383159 0.0976722 0.0779584 0.0085707 -0.0098248 -0.0176209 0.032602 -0.0030958 0.0179012 0.0479215 -0.0702475 0.0767466 0.0291471 0.0074388 -0.0186559 -0.0409146 -0.0207256 0.0080909 -0.0718516 0.0036776 0.0830612 0.0155804 0.0172547 -0.0004954 -0.0230028 -0.0835071 -0.0218158 -0.0247294 -0.0119147 0.0767054 -0.0122135 0.0069756 0.0138212 -0.047991 0.0769562 -0.0221949 0.0169097 0.0119726 0.0848209 -0.000203 -0.0101342 0.0132029 0.0372935 0.0288352 0.0248447 -0.0269753 -0.077357 0.0797802 -0.0202365 0.0051529 0.0261634 -0.0625911 0.0033867 0.0051676 0.0621339 0.0242528 -0.4709117 0.0305891 -0.0246507 -0.0464935 0.2270467 0.0037472 0.0239761 0.3407491 -0.1228141 0.4573676 -0.0158482 -0.1374933 0.2440006 -0.2060695 -0.1180746 0.035648 -0.382727 -0.0806681 0.4732737 -0.0207637 0.0997403 -0.0176442 -0.1384255 -0.110259 0.0528885 -0.283239 -0.1065312 0.2797435 -0.0895824 0.0368107 -0.2485631 0.1034935 0.0094353 -0.1078529 0.0921987 0.1130397 -0.0839318 -0.0370875 0.0594428 -0.0709504 0.0130461 0.0596301 -0.0331306 0.1396236 0.0599343 0.1503994 0.0386239 -0.0171638 -0.0073877 -0.0172268 0.0350446 0.0022904 0.060784 0.1429033 -0.0707858 0.0613773 -0.0538043 0.0744748 0.0026796 0.0585547 0.0233119 0.1200065 0.0711064 -0.1369503 0.0501284 -0.0330356 0.0286897 0.0308799 -0.0122056 0.0788058 -0.0372304 0.1061035 -0.0246289 0.022692 -0.0064123 -0.0636829 0.0440298 0.0459001 0.0769098 -0.0350716 -0.1263741 -0.0350641 0.1031951 -0.0093555 0.1035453 -0.120292 0.0018272 -0.044568 0.034765 0.0601446 -0.0535408 -0.0520885 -0.0179463 -0.0044033 -0.0243045 -0.0729954 -0.1279552 -0.1464276 -0.0588959 -0.0679044 -0.0914221 0.0431132 0.0099944 -0.0133199 0.0573096 0.0461324 0.0896162 -0.0376422 0.0624548 -0.0074367 0.0127518 0.0365979 -0.0153128 0.0295609 -0.0495305 0.0299831 -0.1348039 -0.2435035 0.0055991 0.0245829 -0.0508012 0.058952 -0.0010339 0.0325831 -0.0029336 0.0481238 196.9284906|1.1322382|118.4718259|-1.2783709|-3.9983979|91.2136056 -0.000000062 -0.000000210 0.000000164 0.000000163 -0.000000225 0.000000384 0.000000058 -0.000000467 0.000000225 -0.000000074 -0.000000670 0.000000152 -0.000000075 -0.000000014 -0.000000120 0.000000247 0.000000152 0.000000571 0.000000252 -0.000000286 0.000000732 -0.000000047 -0.000000891 0.000000355 -0.000000213 -0.000000813 -0.000000222 -0.000000015 0.000000252 -0.000000170 -0.000000233 -0.000000229 -0.000000503 0.000000096 0.000000114 -0.000000029 0.000000123 0.000000112 0.000000286 -0.000000131 -0.000000001 -0.000000357 0.000000204 0.000000176 0.000000287 0.000000279 0.000000241 0.000000607 -0.000000267 0.000000402 -0.000000503 -0.000000249 -0.000000182 -0.000000643 -0.000000110 0.000000403 -0.000000102 0.000000067 -0.000000168 0.000000187 0.000000255 0.000000255 0.000000503 -0.000000174 0.000000614 -0.000000750 -0.000000252 0.000000154 -0.000000748 0.000000147 0.000000790 -0.000000092 0.000000011 0.000000493 -0.000000217 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6147,.0204,.0304;-2.3752,-1.1841,.5322;-3.2126,-.0256,.0073;-2.3898,.147,-1.2614;-2.4407,1.0309,.7876;-2.3844,-1.3612,1.6123;-2.3279,-2.0922,-.0775;-2.3437,-.6982,-1.9553;-2.4094,1.1297,-1.7432;-2.4479,.958,1.8796;-2.4564,2.0555,.4022;.5318,-.0025,-.0552;1.0861,-1.2149,.0817;1.1005,1.1921,-.2592;2.5203,-1.226,-.4037;.6836,-2.0084,.7181;2.5577,1.3099,.1589;.6383,1.9948,-.8414;3.2423,-.0691,.3365;2.5747,-1.0649,-1.4938;3.0208,-2.1823,-.1892;2.6891,1.9118,1.0749;3.0608,1.8789,-.6422;3.2702,-.329,1.4069;4.2915,-.0021,.0056; Gaussian 16 GINC-N7004 ZW519 H-TS-propellane-allene-fo-4_tight_redo ES64L-G16RevC.02 69 C1[X(C11H14)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6147,.0204,.0304;-2.3752,-1.1841,.5322;-3.2126,-.0256,.0073;-2.3898,.147,-1.2614;-2.4407,1.0309,.7876;-2.3844,-1.3612,1.6123;-2.3279,-2.0922,-.0775;-2.3437,-.6982,-1.9553;-2.4094,1.1297,-1.7432;-2.4479,.958,1.8796;-2.4564,2.0555,.4022;.5318,-.0025,-.0552;1.0861,-1.2149,.0817;1.1005,1.1921,-.2592;2.5203,-1.226,-.4037;.6836,-2.0084,.7181;2.5577,1.3099,.1589;.6383,1.9948,-.8414;3.2423,-.0691,.3365;2.5747,-1.0649,-1.4938;3.0208,-2.1823,-.1892;2.6891,1.9118,1.0749;3.0608,1.8789,-.6422;3.2702,-.329,1.4069;4.2915,-.0021,.0056; H-TS-propellane-allene-fo-4_tight_redo 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 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542661.1.houk_pod_xgold.q/Gau-10228.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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 13 13 14 14 15 15 15 17 17 17 19 19 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 19 22 23 24 25 1.5102 1.5986 1.5118 1.5089 2.1484 1.5228 1.0946 1.0948 1.5219 1.5234 1.0945 1.0946 1.0945 1.0947 1.3402 1.3386 1.5142 1.0939 1.5206 1.0941 1.5516 1.1033 1.1005 1.5498 1.1039 1.1039 1.1018 1.1021 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 A50 A51 2 2 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 13 12 12 15 12 12 17 13 13 13 19 19 20 14 14 14 19 19 22 15 15 15 17 17 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 19 22 23 22 23 23 17 24 25 24 25 25 95.3125 95.2665 120.5207 95.2807 118.6247 125.0337 117.4594 117.0515 117.2964 117.5688 114.5639 94.3816 94.1546 94.2682 117.0911 117.4174 117.6224 117.3287 114.5183 117.364 117.2577 117.4856 117.4861 114.4224 114.761 114.9014 130.3267 111.4487 124.2945 121.9885 115.7465 123.8025 119.6248 106.4028 111.2445 112.0011 109.8478 110.0834 107.2791 112.6992 112.608 106.0902 109.7268 109.9075 105.4773 113.7793 107.4159 110.1875 109.4087 109.3921 106.3762 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 A52 A53 3 3 1 1 12 12 7 7 -1 -2 177.5734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8417 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 14 14 1 1 13 13 12 12 12 16 16 16 12 12 12 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 13 14 4 5 4 5 8 9 8 9 10 11 10 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 19 22 23 19 22 23 17 24 25 17 24 25 17 24 25 15 24 25 15 24 25 15 24 25 -156.4179 61.2645 -60.5984 157.0841 75.7505 -66.5671 -61.263 156.5086 -157.0696 60.702 67.9208 -74.3076 60.8967 -156.8847 156.7451 -61.0363 -72.5342 69.6844 13.7251 -167.35 -102.6471 76.2778 136.6432 -44.4319 156.1633 61.5514 -60.9779 -155.5898 61.0558 -156.0397 155.5627 -61.5328 -61.3319 155.9152 -156.049 61.1982 162.5072 -34.3788 -16.2136 146.9003 159.022 -31.457 -22.2585 147.2624 53.0618 -66.5534 173.3939 -110.5028 129.882 9.8293 17.7427 -107.0436 138.0605 -152.2451 82.9686 -31.9273 -55.1155 66.136 -178.3859 65.404 -173.3445 -57.8664 -176.6781 -55.4266 60.0515 20.5568 -99.577 144.2598 146.9036 26.7697 -89.3935 -97.5421 142.3241 26.1609 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|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. -0.07071 0.00008 0.00136 0.00226 0.00628 0.00655 0.00746 0.00835 0.01369 0.01678 0.02658 0.02792 0.02798 0.02820 0.03067 0.03115 0.03117 0.03683 0.03792 0.03836 0.03865 0.03903 0.04173 0.04402 0.05292 0.05669 0.05751 0.05758 0.06472 0.06823 0.07179 0.07510 0.07722 0.07887 0.09506 0.09967 0.10073 0.10283 0.10617 0.12212 0.13897 0.14065 0.15655 0.15774 0.18651 0.20647 0.24040 0.25799 0.25942 0.27436 0.27506 0.30407 0.30930 0.33045 0.33561 0.33618 0.33746 0.34050 0.34329 0.35709 0.35822 0.35850 0.35877 0.35931 0.35950 0.35976 0.36019 0.50758 0.53542 R5 R2 A27 R16 R15 1 -0.85398 0.20223 -0.16407 0.10661 0.10606 D54 D40 D42 A31 D38 Angle between quadratic step and forces= 66.90 degrees. 1 2 0.00040092 0.00000007 0.00000005 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 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 A50 A51 A52 A53 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.85394 3.02098 2.85697 2.85139 4.05980 2.87765 2.06847 2.06889 2.87605 2.87890 2.06833 2.06855 2.06831 2.06878 2.53254 2.52961 2.86134 2.06718 2.87357 2.06754 2.93210 2.08496 2.07958 2.92867 2.08605 2.08603 2.08218 2.08269 1.66352 1.66271 2.10348 1.66296 2.07039 2.18225 2.05005 2.04293 2.04721 2.05196 1.99952 1.64727 1.64331 1.64529 2.04363 2.04932 2.05290 2.04777 1.99872 2.04839 2.04653 2.05051 2.05052 1.99705 2.00296 2.00541 2.27463 1.94515 2.16935 2.12910 2.02016 2.16076 2.08785 1.85708 1.94158 1.95479 1.91721 1.92132 1.87237 1.96697 1.96538 1.85162 1.91509 1.91825 1.84093 1.98582 1.87476 1.92313 1.90954 1.90925 1.85662 3.09924 3.08647 -2.73001 1.06927 -1.05764 2.74163 1.32210 -1.16181 -1.06924 2.73159 -2.74138 1.05945 1.18544 -1.29691 1.06285 -2.73815 2.73572 -1.06528 -1.26596 1.21622 0.23955 -2.92081 -1.79153 1.33130 2.38487 -0.77548 2.72556 1.07427 -1.06426 -2.71555 1.06562 -2.72341 2.71508 -1.07395 -1.07044 2.72123 -2.72357 1.06811 2.83629 -0.60002 -0.28298 2.56389 2.77546 -0.54903 -0.38848 2.57021 0.92610 -1.16158 3.02630 -1.92864 2.26687 0.17155 0.30967 -1.86826 2.40961 -2.65718 1.44808 -0.55724 -0.96195 1.15429 -3.11342 1.14151 -3.02543 -1.00996 -3.08361 -0.96738 1.04810 0.35878 -1.73795 2.51781 2.56395 0.46722 -1.56021 -1.70243 2.48402 0.45659 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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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.85394 3.02098 2.85697 2.85139 4.05980 2.87765 2.06847 2.06889 2.87605 2.87890 2.06833 2.06855 2.06831 2.06878 2.53254 2.52961 2.86134 2.06718 2.87356 2.06754 2.93210 2.08496 2.07958 2.92867 2.08605 2.08604 2.08218 2.08269 1.66352 1.66271 2.10355 1.66296 2.07035 2.18223 2.05005 2.04293 2.04721 2.05197 1.99952 1.64727 1.64331 1.64529 2.04363 2.04932 2.05290 2.04777 1.99872 2.04839 2.04653 2.05051 2.05052 1.99705 2.00297 2.00540 2.27463 1.94515 2.16935 2.12910 2.02016 2.16076 2.08785 1.85708 1.94158 1.95479 1.91721 1.92132 1.87237 1.96697 1.96538 1.85162 1.91509 1.91825 1.84093 1.98582 1.87476 1.92313 1.90954 1.90925 1.85662 3.09929 3.08642 -2.73001 1.06927 -1.05764 2.74164 1.32212 -1.16179 -1.06923 2.73159 -2.74138 1.05945 1.18551 -1.29685 1.06284 -2.73816 2.73571 -1.06529 -1.26605 1.21613 0.23889 -2.92147 -1.79221 1.33063 2.38427 -0.77608 2.72557 1.07428 -1.06426 -2.71555 1.06563 -2.72341 2.71509 -1.07395 -1.07045 2.72123 -2.72357 1.06810 2.83630 -0.60000 -0.28297 2.56391 2.77545 -0.54905 -0.38849 2.57020 0.92610 -1.16158 3.02629 -1.92865 2.26686 0.17154 0.30967 -1.86827 2.40961 -2.65717 1.44808 -0.55723 -0.96195 1.15429 -3.11342 1.14151 -3.02543 -1.00996 -3.08362 -0.96738 1.04810 0.35879 -1.73794 2.51781 2.56396 0.46723 -1.56020 -1.70242 2.48403 0.45660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001332 0.000401 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -9.736923e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 13 13 14 14 15 15 15 17 17 17 19 19 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 19 22 23 24 25 1.5102 1.5986 1.5118 1.5089 2.1484 1.5228 1.0946 1.0948 1.5219 1.5234 1.0945 1.0946 1.0945 1.0947 1.3402 1.3386 1.5142 1.0939 1.5206 1.0941 1.5516 1.1033 1.1005 1.5498 1.1039 1.1039 1.1018 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 2 2 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 13 12 12 15 12 12 17 13 13 13 19 19 20 14 14 14 19 19 22 15 15 15 17 17 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 21 20 21 21 19 22 23 22 23 23 17 24 25 24 25 25 95.3125 95.2665 120.5207 95.2807 118.6247 125.0337 117.4594 117.0515 117.2964 117.5688 114.5639 94.3816 94.1546 94.2682 117.0911 117.4174 117.6224 117.3287 114.5183 117.364 117.2577 117.4856 117.4861 114.4224 114.761 114.9014 130.3267 111.4487 124.2945 121.9885 115.7465 123.8025 119.6248 106.4028 111.2445 112.0011 109.8478 110.0834 107.2791 112.6992 112.608 106.0902 109.7268 109.9075 105.4773 113.7793 107.4159 110.1875 109.4087 109.3921 106.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 1 12 7 -1 177.5734 -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 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 4 4 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 14 14 1 1 13 13 12 12 12 16 16 16 12 12 12 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 13 14 4 5 4 5 8 9 8 9 10 11 10 11 15 16 15 16 17 18 17 18 19 20 21 19 20 21 19 22 23 19 22 23 17 24 25 17 24 25 17 24 25 15 24 25 15 24 25 15 24 -156.4179 61.2645 -60.5984 157.0841 75.7505 -66.5671 -61.263 156.5086 -157.0696 60.702 67.9208 -74.3076 60.8967 -156.8847 156.7451 -61.0363 -72.5342 69.6844 13.7251 -167.35 -102.6471 76.2778 136.6432 -44.4319 156.1633 61.5514 -60.9779 -155.5898 61.0558 -156.0397 155.5627 -61.5328 -61.3319 155.9152 -156.049 61.1982 162.5072 -34.3788 -16.2136 146.9003 159.022 -31.457 -22.2585 147.2624 53.0618 -66.5534 173.3939 -110.5028 129.882 9.8293 17.7427 -107.0436 138.0605 -152.2451 82.9686 -31.9273 -55.1155 66.136 -178.3859 65.404 -173.3445 -57.8664 -176.6781 -55.4266 60.0515 20.5568 -99.577 144.2598 146.9036 26.7697 -89.3935 -97.5421 142.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 235 A 224 A 224 373 235 40 40 572.6047634284 25 25 25 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 -0.0154849128 0.000000 1.510241 0.000000 1.598636 1.522785 0.000000 1.511841 2.233673 1.521938 0.000000 1.508889 2.230673 1.523447 2.232109 0.000000 2.236848 1.094587 2.246282 3.245497 2.530910 0.000000 2.232344 1.094809 2.249587 2.533756 3.242704 1.842027 0.000000 2.234004 2.534719 2.249202 1.094513 3.243856 3.628945 2.338784 0.000000 2.237843 3.245405 2.245923 1.094629 2.532933 4.179120 3.628013 1.841344 0.000000 2.234473 2.531698 2.248987 3.244582 1.094504 2.335386 3.626090 4.178573 3.627132 0.000000 2.233450 3.243231 2.249190 2.532681 1.094750 3.625342 4.177351 3.626764 2.337155 1.840445 0.000000 2.148351 3.192445 3.744922 3.164346 3.257901 3.623650 3.541965 3.516077 3.575149 3.680286 3.656972 0.000000 2.970389 3.490623 4.460778 3.967511 4.240347 3.795873 3.528568 4.022467 4.587624 4.521412 4.831913 1.340162 0.000000 2.971372 4.283978 4.489522 3.778723 3.696159 4.708042 4.751147 4.279278 3.811215 4.149697 3.719407 1.338610 2.431010 0.000000 4.340579 4.984325 5.871594 5.170154 5.578946 5.304602 4.935820 5.132736 5.625460 5.887815 6.015397 2.360664 1.514154 2.807809 0.000000 3.141805 3.173299 4.429031 4.243823 4.359276 3.260506 3.115929 4.245947 5.046994 4.467048 5.145282 2.155158 1.093906 3.372175 2.290018 0.000000 4.369088 5.540119 5.924758 5.277115 5.045550 5.802722 5.958180 5.703188 5.321918 5.304805 5.075069 2.423345 2.923368 1.520625 2.597787 3.851754 0.000000 3.120002 4.590532 4.430689 3.572102 3.614235 5.140012 5.107408 4.169531 3.293887 4.243020 3.335712 2.149068 3.369699 1.094095 3.755959 4.296447 2.270275 0.000000 4.867546 5.730448 6.463432 5.858443 5.806098 5.912480 5.940729 6.070582 6.140389 5.984567 6.082232 2.739531 2.454995 2.555967 1.551603 3.233222 1.549787 3.525394 0.000000 4.588289 5.349772 6.068400 5.115580 5.895036 5.859044 5.205487 4.953598 5.451562 6.379531 6.216370 2.715102 2.172700 2.965042 1.103312 3.059253 2.893312 3.679277 2.187973 0.000000 5.136928 5.534702 6.598800 5.987485 6.411463 5.756348 5.350606 5.839458 6.547604 6.636860 6.950385 3.311314 2.179943 3.883159 1.100469 2.513155 3.539937 4.852845 2.188873 1.774712 0.000000 4.815754 5.960369 6.302608 5.862446 5.212822 6.061474 6.521554 6.428312 5.877748 5.286395 5.191232 3.097669 3.651312 2.195785 3.472788 4.417824 1.103892 2.808032 2.185252 3.933432 4.297657 0.000000 5.076125 6.349078 6.588147 5.752564 5.747150 6.725381 6.717660 6.129781 5.629945 6.128045 5.617904 3.206231 3.740971 2.112179 3.160582 4.755246 1.103882 2.433471 2.187566 3.102815 4.086613 1.757128 0.000000 5.087134 5.776334 6.639006 6.275493 5.903128 5.751657 6.053993 6.554084 6.656433 5.880121 6.283946 3.121379 2.703861 3.129975 2.155211 3.159944 2.179633 4.169121 1.101844 3.072320 2.458589 2.338562 3.019453 0.000000 5.906326 6.791077 7.504075 6.802027 6.855743 6.999709 6.942051 6.953814 7.017204 7.060660 7.065730 3.760200 3.427967 3.417423 2.191431 4.189245 2.179618 4.248674 1.102112 2.514977 2.531019 2.715520 2.339335 1.764503 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;17;19;6;7;8;9;10;11;16;18;20;21;22;23;24;25/rA:25nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6134,-.0209,-.0342;-2.3734,1.1741,-.5588;-3.2112,.0248,-.0146;-2.3906,-.1248,1.2584;-2.4376,-1.0452,-.7745;-2.3809,1.3318,-1.6419;-2.3276,2.093,.0346;-2.346,.7328,1.9371;-2.4106,-1.0987,1.7577;-2.443,-.9919,-1.8677;-2.4535,-2.0627,-.3709;.533,.0044,.0546;1.0871,1.2144,-.103;1.1018,-1.186,.2809;2.5205,1.2348,.3845;.6853,1.9962,-.7542;2.5599,-1.3107,-.1325;.639,-1.9784,.8767;3.2442,.0652,-.3336;2.573,1.0933,1.4774;3.0209,2.1874,.1538;2.693,-1.9288,-1.0373;3.0618,-1.8651,.6795;3.2737,.3059,-1.4084;4.2928,.0046,.0002; 2.6219221 0.6104609 0.5547073 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -426.903533857268 -426.903533857 1 0.2315 4.218617384418e+02 -2.131125639236e+03 7.097710884211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.2315 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.43D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.58D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 1.63D+00 2.43D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 3.91D-02 5.40D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 6.08D-04 3.98D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 6.60D-06 2.98D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 5.72D-08 2.43D-05. 40 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.36D-10 2.82D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 3.21D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 2.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.98D-15 Solved reduced A of dimension 575 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.925 -1.068 118.319 1.479 -4.485 91.370 191.932 -1.949 140.461 1.983 -8.089 108.066 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 C C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.00380 0.00151 0.10349 0.00194 0.00165 -0.00010 -0.00007 -0.00017 -0.00015 -0.00009 -0.00004 0.20737 -0.06720 -0.05775 0.02584 0.00627 0.02774 0.00662 -0.02805 -0.00355 0.00053 -0.00523 -0.00398 0.00016 -0.00177 -2.13686 0.85062 58.16986 1.09195 0.92557 -0.23281 -0.16426 -0.38755 -0.32756 -0.20560 -0.10020 116.56082 -37.77441 -32.46051 14.52191 14.01565 15.59078 14.78995 -15.76645 -7.94021 1.18236 -11.68829 -8.88625 0.34937 -3.94679 -0.76248 0.30352 20.75645 0.38964 0.33026 -0.08307 -0.05861 -0.13829 -0.11688 -0.07336 -0.03575 41.59180 -13.47885 -11.58272 5.18178 5.00113 5.56318 5.27742 -5.62586 -2.83326 0.42189 -4.17067 -3.17084 0.12467 -1.40831 -0.71278 0.28374 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.004446 0.001239 -0.011371 0.000005 -0.003470 0.000896 0.002504 0.001223 -0.001804 -0.000483 -0.002504 0.007261 0.079625 -0.071921 0.002753 0.015521 -0.006646 -0.016660 0.009299 0.000829 -0.000980 0.000414 0.000815 0.000901 -0.000054 0.002880 -0.000890 -0.000784 0.001071 -0.002859 -0.002764 0.000682 0.002135 0.001802 -0.002658 0.000188 0.005227 0.178594 -0.164769 0.008598 -0.002787 -0.009531 0.003939 0.006118 -0.001867 -0.000455 0.002186 0.000014 0.001739 -0.000610 -0.000087 -0.002040 0.000171 -0.000646 0.002458 -0.002259 0.001099 0.002734 -0.003077 0.001725 0.000079 0.039149 -0.116693 -0.120201 0.000055 0.009314 -0.000019 0.007769 -0.002992 -0.000127 -0.001316 -0.000239 0.000197 -0.000237 -0.000083 0.9995 -0.027 -0.0173 0.0271 0.9996 0.0059 0.0171 -0.0063 0.9998 -0.1105 0.0544 0.0561 -14.834 7.305 7.529 -5.293 2.607 2.687 -4.948 2.437 2.511 1 C 13 0.0045 0.488 0.8729 -0.0448 0.8721 -0.4873 0.999 0.037 -0.0258 -0.0144 -0.0097 0.0241 -1.935 -1.303 3.238 -0.691 -0.465 1.155 -0.646 -0.435 1.08 2 C 13 0.0265 0.9172 -0.3976 0.0137 0.3973 0.9176 0.9996 -0.0298 -0.0021 -0.1276 -0.1272 0.2548 -17.121 -17.066 34.187 -6.109 -6.09 12.199 -5.711 -5.693 11.404 3 C 13 -0.0032 0.9913 0.1318 -0.0261 -0.1319 0.9909 0.9997 -3.0E-4 0.0263 -0.0168 -0.0119 0.0287 -2.257 -1.594 3.851 -0.806 -0.569 1.374 -0.753 -0.532 1.285 4 C 13 0.0051 -0.6079 0.794 0.1638 0.7838 0.5991 0.9865 -0.127 -0.1036 -0.0122 -0.0078 0.02 -1.631 -1.05 2.681 -0.582 -0.375 0.957 -0.544 -0.35 0.894 5 C 13 0.6414 0.4848 0.5947 -0.6149 0.7884 0.0205 -0.4589 -0.3788 0.8037 -0.0028 -0.0019 0.0047 -1.475 -1.033 2.508 -0.526 -0.369 0.895 -0.492 -0.345 0.837 6 H 1 0.8972 -0.3437 -0.2774 0.1777 -0.2942 0.9391 0.4044 0.8918 0.2029 -0.0026 -0.0019 0.0045 -1.363 -1.027 2.39 -0.486 -0.366 0.853 -0.455 -0.342 0.797 7 H 1 0.1288 0.8041 -0.5804 0.8948 -0.3466 -0.2816 0.4276 0.483 0.7641 -0.0027 -0.0018 0.0045 -1.427 -0.979 2.406 -0.509 -0.349 0.859 -0.476 -0.326 0.803 8 H 1 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-0.0093 -0.0071 0.0164 -1.25 -0.948 2.198 -0.446 -0.338 0.784 -0.417 -0.316 0.733 15 C 13 0.4054 -0.6094 0.6813 -0.5154 0.4632 0.721 0.755 0.6435 0.1263 -0.0196 -0.0016 0.0212 -10.448 -0.862 11.31 -3.728 -0.308 4.036 -3.485 -0.288 3.773 16 H 1 0.3856 0.3125 0.8681 0.124 0.9148 -0.3844 0.9143 -0.2559 -0.314 -0.0131 -0.0058 0.0189 -1.76 -0.772 2.532 -0.628 -0.275 0.903 -0.587 -0.258 0.844 17 C 13 0.4879 0.6421 -0.5913 0.425 0.417 0.8034 0.7625 -0.6433 -0.0694 -0.0194 -0.0016 0.021 -10.351 -0.853 11.204 -3.694 -0.304 3.998 -3.453 -0.284 3.737 18 H 1 0.7328 -0.6153 -0.2907 0.4952 0.7751 -0.3924 0.4668 0.1436 0.8726 -0.0148 0.0051 0.0097 -1.989 0.687 1.303 -0.71 0.245 0.465 -0.664 0.229 0.435 19 C 13 0.7479 -0.476 0.4627 0.2833 0.8592 0.426 -0.6003 -0.1875 0.7775 -0.0019 -5.0E-4 0.0024 -1.023 -0.281 1.304 -0.365 -0.1 0.465 -0.341 -0.094 0.435 20 H 1 0.9294 0.2944 0.2226 -0.355 0.5475 0.7578 -0.1012 0.7833 -0.6133 -0.0027 2.0E-4 0.0025 -1.449 0.099 1.35 -0.517 0.035 0.482 -0.483 0.033 0.45 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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)|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) 0 1-A -426.9035339 0.231509 0. 0.021275 7.27E-10 3.543E-7 0.2144573 0.2251241 -426.6784098 -426.6774656 -426.7280102 -3.827695,2.517853,1.3098421,-0.0180027,-0.2189242,-1.0040639 C01 [X(C11H14)] 0.2705863 0.069261 0.0248285 0.0218618 -0.0253007 0.0064439 -0.011298 -0.0965038 0.0044054 -0.0695495 0.0319326 -0.0802507 0.553788 0.0688135 -0.030233 0.2898758 0.1245177 -0.0313982 -0.0964544 -0.0364833 0.0682356 -2.369502 -0.0215024 0.0193655 -0.0407512 -0.0280651 -0.0043692 0.0064135 -0.0379001 -0.0333175 0.561392 -0.0233038 0.0483706 0.0004411 0.0507018 -0.0093745 0.3270428 -0.0193709 0.1336505 0.5173696 -0.0173279 -0.0373901 -0.242059 0.1087767 0.0524457 -0.1889549 0.0383158 0.0976721 0.0779584 0.0085707 -0.0098248 -0.0176209 0.032602 -0.0030958 0.0179012 0.0479215 -0.0702475 0.0767466 0.0291471 0.0074388 -0.0186559 -0.0409146 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