Gaussian 16 GINC-N6033 ZW519 L-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 50 50 276 (5D, 7F) def2SVP 84 84 84 C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2514,.0268,-.0001;1.8514,-1.2242,0;1.8181,1.1792,0;3.2514,-1.1547,0;1.334,-2.1862,0;3.2102,1.2907,0;3.9188,.0808,0;3.8308,-2.0816,0;3.749,2.2436,0;5.0125,.0946,.0001;-.8191,-.0089,0;-1.016,-.7743,-1.3387;-1.0159,-.7745,1.3384;-.9949,1.53,.0001;-2.5603,-.7271,-1.3197;-.5947,-1.7891,-1.3049;-.5466,-.2457,-2.1813;-2.5602,-.7265,1.3201;-.5953,-1.7896,1.304;-.5458,-.2467,2.1811;-2.5449,1.5477,-.0003;-.5144,1.9721,-.8857;-.5149,1.9718,.8864;-2.5345,.0359,0;-3.0179,-.164,-2.1461;-3.0553,-1.7073,-1.2536;-3.0558,-1.7063,1.2549;-3.017,-.1626,2.1464;-3.0012,1.9955,-.8943;-3.0018,1.996,.8932; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697249.1.houk_pod_xgold.q/Gau-25353.inp" -scrdir="/work/9697249.1.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 L-TS-benzyne-fo_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 26 27 28 29 30 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 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 -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 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 21 2 3 11 4 5 6 7 8 7 9 10 12 13 14 24 15 16 17 18 19 20 21 22 23 24 25 26 24 27 28 24 29 30 1.3874 1.2842 2.0709 1.4017 1.0923 1.3965 1.4043 1.0931 1.4021 1.0947 1.0937 1.5545 1.5545 1.5489 1.7159 1.5451 1.0993 1.0999 1.5451 1.0993 1.0999 1.5501 1.1004 1.1004 1.5246 1.0997 1.1 1.5246 1.1 1.0997 1.5118 1.0991 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 15 15 16 11 11 11 18 18 19 11 11 11 21 21 22 12 12 12 24 24 25 13 13 13 24 24 27 14 14 14 24 24 29 11 11 11 15 15 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 24 14 24 24 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 24 29 30 29 30 30 15 18 21 18 21 21 128.1931 114.6359 117.171 112.7798 126.104 121.1163 120.7644 121.221 119.1715 119.6074 115.7793 124.0646 120.156 121.2624 119.1014 119.6363 97.7632 97.7597 95.53 118.8746 118.3542 83.4716 118.3546 83.4715 81.9884 95.7938 112.3068 111.6569 114.257 114.9122 107.677 95.7939 112.2996 111.6647 114.2506 114.9175 107.6775 97.1673 110.4576 110.4505 115.5835 115.5802 107.2536 90.516 114.9818 115.0389 113.6555 113.6735 108.3083 90.516 115.0462 114.9744 113.6806 113.6483 108.3084 88.9527 114.8304 114.8372 114.2362 114.242 108.8145 90.2182 90.2185 91.8916 119.9293 120.0087 120.0073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 1 1 11 11 24 24 12 12 -1 -2 181.2349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1694 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 13 13 13 14 14 14 24 24 24 1 1 1 12 12 12 14 14 14 24 24 24 1 1 1 12 12 12 13 13 13 24 24 24 12 12 12 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 13 13 13 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 15 16 17 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 22 23 15 18 21 15 18 21 15 18 21 24 25 26 24 25 26 24 25 26 24 27 28 24 27 28 24 27 28 24 29 30 24 29 30 24 29 30 11 18 21 11 18 21 11 18 21 11 15 21 11 15 21 11 15 21 11 15 18 11 15 18 11 15 18 0.0001 -179.9999 -179.9979 0.0021 0.0003 179.9982 -60.3532 60.34 179.9932 119.6486 -119.6582 -0.0049 -0.0001 180.0 179.9998 0.0 -0.0006 179.9998 -0.0002 179.9997 179.9997 -0.0004 0.0006 -179.9994 -179.9998 0.0003 -177.9598 62.8329 -58.2347 78.6965 -40.5108 -161.5784 -77.3517 163.4409 42.3734 -0.1292 -119.3365 119.5959 177.9199 -62.8826 58.1861 -78.7344 40.4632 161.5318 77.3138 -163.4887 -42.42 0.0914 119.289 -119.6423 179.9844 59.225 -59.2626 78.0693 -42.6901 -161.1776 -78.1046 161.136 42.6485 -0.0178 -120.7772 120.7353 0.1303 120.061 -119.9051 -120.023 -0.0922 119.9417 120.0534 -120.0158 0.0181 0.1445 116.6871 -116.4324 117.8018 -125.6555 1.225 -116.9928 -0.4502 126.4303 -0.1023 116.4845 -116.635 -117.749 -1.1622 125.7183 117.0459 -126.3673 0.5132 0.02 -116.3349 116.3828 116.8126 0.4577 -126.8245 -116.7631 126.882 -0.4002 -0.1302 -90.508 92.1805 -117.8427 151.7795 -25.532 117.6505 27.2728 -150.0388 0.0922 90.4698 -92.2186 -117.6985 -27.3209 149.9907 117.7947 -151.8277 25.4839 -0.0179 -91.3631 91.3275 116.878 25.5328 -151.7766 -116.9227 151.7322 -25.5773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 290 A 276 A 462 290 864.4727283748 30 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 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02702 0.00030 0.00309 0.00391 0.00446 0.00812 0.01647 0.01686 0.01722 0.01758 0.01869 0.01916 0.02202 0.02377 0.02431 0.02562 0.02700 0.02861 0.03263 0.03343 0.03463 0.03541 0.04009 0.04187 0.04200 0.04422 0.04475 0.04532 0.04840 0.04856 0.04988 0.05210 0.05219 0.05377 0.05461 0.05849 0.06274 0.06446 0.06478 0.06745 0.07623 0.08782 0.08884 0.09890 0.10672 0.10787 0.11046 0.11424 0.11939 0.12063 0.17015 0.19575 0.20346 0.20608 0.21131 0.21726 0.22161 0.23513 0.24871 0.28295 0.28993 0.29374 0.30583 0.33981 0.34095 0.34166 0.34234 0.34293 0.34310 0.34322 0.34366 0.34395 0.34473 0.34498 0.34527 0.35589 0.36112 0.36242 0.36382 0.42167 0.42352 0.49535 0.51353 0.70135 1.040834086e-17 0.00000000e+00 Linear search 1 2 0.00002039 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.62183 2.42685 3.91344 2.64882 2.06423 2.63901 2.65377 2.06566 2.64965 2.06861 2.06685 2.93762 2.93762 2.92700 3.24265 2.91991 2.07734 2.07848 2.91990 2.07734 2.07848 2.92935 2.07954 2.07954 2.88116 2.07822 2.07878 2.88116 2.07878 2.07822 2.85683 2.07696 2.07696 2.23737 2.00079 2.04502 1.96838 2.20093 2.11387 2.10776 2.11571 2.07994 2.08754 2.02072 2.16534 2.09712 2.11643 2.07871 2.08805 1.70626 1.70626 1.66729 2.07477 2.06567 1.45685 2.06567 1.45685 1.43098 1.67192 1.96008 1.94883 1.99412 2.00563 1.87932 1.67192 1.96007 1.94884 1.99412 2.00564 1.87932 1.69588 1.92779 1.92778 2.01728 2.01728 1.87195 1.57980 2.00676 2.00786 1.98362 1.98403 1.89034 1.57979 2.00787 2.00675 1.98403 1.98361 1.89034 1.55252 2.00423 2.00423 1.99385 1.99385 1.89917 1.57462 1.57462 1.60381 2.09315 2.09454 2.09454 3.16312 3.17948 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -1.05328 1.05324 3.14158 2.08832 -2.08835 -0.00001 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.10567 1.09702 -1.01601 1.37380 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2.00676 2.00787 1.98362 1.98403 1.89034 1.57979 2.00787 2.00675 1.98403 1.98361 1.89034 1.55252 2.00423 2.00423 1.99385 1.99385 1.89917 1.57462 1.57462 1.60381 2.09315 2.09454 2.09454 3.16312 3.17948 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -1.05326 1.05326 3.14159 2.08833 -2.08834 -0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.10564 1.09704 -1.01599 1.37382 -0.70667 -2.81970 -1.34975 2.85294 0.73991 -0.00194 -2.08244 2.08772 3.10564 -1.09705 1.01598 -1.37383 0.70667 2.81970 1.34974 -2.85295 -0.73992 0.00194 2.08243 -2.08772 3.14159 1.03401 -1.03401 1.36288 -0.74470 -2.81272 -1.36289 2.81272 0.74470 -0.00000 -2.10759 2.10758 0.00196 2.09513 -2.09305 -2.09513 -0.00195 2.09305 2.09501 -2.09500 0.00000 0.00217 2.03616 -2.03255 2.05561 -2.19359 0.02089 -2.04233 -0.00835 2.20613 -0.00217 2.03255 -2.03615 -2.05560 -0.02088 2.19360 2.04234 -2.20612 0.00836 0.00000 -2.03084 2.03085 2.03833 0.00748 -2.21401 -2.03832 2.21402 -0.00747 -0.00196 -1.57936 1.60917 -2.05635 2.64943 -0.44522 2.05378 0.47637 -2.61828 0.00195 1.57936 -1.60918 -2.05378 -0.47638 2.61827 2.05635 -2.64944 0.44522 -0.00000 -1.59429 1.59428 2.04029 0.44601 -2.64861 -2.04030 2.64860 -0.44602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000081 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.090960e-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 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 21 2 3 11 4 5 6 7 8 7 9 10 12 13 14 24 15 16 17 18 19 20 21 22 23 24 25 26 24 27 28 24 29 30 1.3874 1.2842 2.0709 1.4017 1.0923 1.3965 1.4043 1.0931 1.4021 1.0947 1.0937 1.5545 1.5545 1.5489 1.7159 1.5451 1.0993 1.0999 1.5451 1.0993 1.0999 1.5501 1.1004 1.1004 1.5246 1.0997 1.1 1.5246 1.1 1.0997 1.5118 1.0991 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 15 15 16 11 11 11 18 18 19 11 11 11 21 21 22 12 12 12 24 24 25 13 13 13 24 24 27 14 14 14 24 24 29 11 11 11 15 15 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 24 14 24 24 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 24 29 30 29 30 30 15 18 21 18 21 21 128.1919 114.6368 117.1712 112.7801 126.1039 121.116 120.7656 121.2211 119.1715 119.6074 115.7789 124.0649 120.1562 121.2623 119.1014 119.6362 97.7617 97.7617 95.5287 118.8756 118.3539 83.4716 118.3541 83.4716 81.9891 95.7937 112.3043 111.6597 114.2549 114.9143 107.6769 95.7938 112.3037 111.6603 114.2544 114.9147 107.6769 97.1665 110.4542 110.4538 115.5818 115.5815 107.2546 90.5156 114.9789 115.042 113.653 113.6763 108.3082 90.5156 115.0425 114.9783 113.6768 113.6525 108.3082 88.9529 114.8336 114.8341 114.2389 114.2393 108.8143 90.2188 90.2189 91.8915 119.9285 120.0084 120.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 1 11 24 12 -1 181.2333 -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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 13 13 13 14 14 14 24 24 24 1 1 1 12 12 12 14 14 14 24 24 24 1 1 1 12 12 12 13 13 13 24 24 24 12 12 12 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 13 13 13 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 15 16 17 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 22 23 15 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246958562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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C14H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1863,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5146,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 1.6262533 0.4521741 0.4206359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0268,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1862,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7269,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5147,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 0.000000 1.387413 0.000000 1.284236 2.403643 0.000000 2.322854 1.401696 2.738847 0.000000 2.214540 1.092343 3.400083 2.177260 0.000000 2.331154 2.858521 1.396505 2.445766 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2.218574 1.099283 2.862372 3.588852 2.234150 0.000000 2.839701 3.385756 3.518466 4.472756 3.472360 4.607657 4.980159 5.223608 5.422678 5.981120 2.210977 1.099882 3.590052 2.848445 2.242559 1.775511 0.000000 4.103535 4.631683 4.954314 5.974990 4.363194 6.253831 6.661324 6.665143 7.097293 7.730682 2.299775 3.074848 1.545147 3.047227 2.639809 3.446600 4.067560 0.000000 2.899916 2.829532 4.041975 4.110906 2.362281 5.066403 5.057144 4.623397 6.069357 6.057704 2.218567 2.862343 1.099283 3.588855 3.446502 2.609016 3.812352 2.234144 0.000000 2.839669 3.385676 3.518464 4.472673 3.472263 4.607637 4.980102 5.223510 5.422673 5.981060 2.210985 3.590050 1.099882 2.848479 4.067553 3.812354 4.362411 2.242564 1.775511 0.000000 4.089698 5.197236 4.378611 6.395326 5.384069 5.760858 6.628130 7.336362 6.332265 7.695847 2.324032 3.085691 3.085723 1.550146 2.629729 4.079154 3.459747 2.629728 4.079159 3.459842 0.000000 2.772686 4.074148 2.618271 4.974326 4.636050 3.888888 4.900726 6.008277 4.363165 5.904110 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1.787485 0.000000 C14H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1863,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5146,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 1.6262533 0.4521741 0.4206359 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 1 0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 8997 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624947. 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= 38226 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.89D+02 8.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 3.72D+01 6.15D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 6.84D-01 9.68D-02. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 6.32D-03 7.28D-03. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 5.21D-05 5.45D-04. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.84D-07 4.50D-05. 83 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 1.34D-09 3.51D-06. 33 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 6.15D-12 2.26D-07. 4 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 3.57D-14 3.21D-08. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 3.43D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 663 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.284 11.641 141.421 0.001 -0.001 100.699 242.983 25.603 187.990 0.001 -0.001 118.796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H C C H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 0.00015 0.00111 -0.00009 -0.00005 0.00005 0.00008 0.00001 0.00001 0.00002 -0.00005 -0.00017 -0.00017 -0.00023 0.00005 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00036 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00005 0.00040 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00006 -0.00006 -0.00008 0.00002 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0.0019 1.0 -0.5164 0.8564 -0.0022 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 -0.6984 0.7157 -0.0 1.0E-4 1.0E-4 1.0 0.7157 0.6984 -1.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 -2.0E-4 7.0E-4 1.0 -0.2869 0.9579 -7.0E-4 0.9579 0.2869 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.1806 0.9836 3.0E-4 -1.0E-4 -3.0E-4 1.0 0.9836 -0.1806 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 0.0 -1.0E-4 1.0 9.0E-4 1.0 1.0E-4 1.0 -9.0E-4 -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 -0.5508 0.4809 0.6822 0.8289 0.2196 0.5144 0.0975 0.8488 -0.5196 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.5507 -0.4816 0.6818 0.829 0.2197 -0.5144 0.098 0.8484 0.5202 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 0.239 0.971 8.0E-4 0.971 -0.239 0.0054 -0.0055 5.0E-4 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 14 C 13 0.538 0.3896 0.7475 0.0634 0.8656 -0.4968 0.8406 -0.3147 -0.441 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 -0.518 0.8066 0.2847 -0.1656 -0.4211 0.8918 0.8392 0.4148 0.3517 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 -0.4936 -0.1295 0.86 -0.6689 0.6886 -0.2802 0.5558 0.7135 0.4265 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 -0.538 -0.3895 0.7476 0.0641 0.8654 0.497 0.8405 -0.3153 0.4406 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 -0.5177 0.8069 -0.2845 0.1668 0.4213 0.8915 0.8392 0.414 -0.3527 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 0.4939 0.1291 0.8599 -0.669 0.6881 0.2809 0.5554 0.714 -0.4263 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 -0.5676 0.8233 -1.0E-4 -1.0E-4 0.0 1.0 0.8233 0.5676 1.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.2814 0.8924 -0.3527 -0.295 0.4302 0.8532 0.9131 -0.136 0.3843 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 0.2815 0.8922 0.3533 0.2952 -0.4308 0.8528 0.913 -0.1358 -0.3847 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 1.0 -0.003 -0.0 0.0 -5.0E-4 1.0 0.003 1.0 5.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 C 13 0.2023 0.1375 0.9696 0.9285 -0.3419 -0.1452 0.3116 0.9296 -0.1969 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 0.2172 0.7329 0.6447 0.9002 -0.4058 0.158 -0.3775 -0.5461 0.7479 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 0.2173 0.7324 -0.6452 0.9001 -0.4061 -0.1579 0.3776 0.5465 0.7475 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 -0.202 -0.1369 0.9698 0.9287 -0.3411 0.1453 0.3109 0.93 0.196 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 H 1 -0.1917 0.9252 -0.3276 -0.4608 0.2098 0.8623 0.8665 0.3163 0.3861 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 29 H 1 -1.16311141e+00 -5.76328431e-01 4.33741871e-05 2.36283563e+02 1.16405687e+01 1.41420711e+02 5.07925485e-04 -6.37947408e-04 1.00699463e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 1 6 6 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000006166 -0.000001414 -0.000001792 0.000001411 -0.000000681 0.000000367 0.000003866 0.000000716 -0.000000380 -0.000000287 -0.000002197 -0.000000058 -0.000000297 -0.000000553 0.000000091 0.000000454 -0.000001821 0.000000384 0.000000141 -0.000001432 -0.000000050 -0.000000881 -0.000001771 -0.000000013 0.000001095 -0.000001913 -0.000000036 -0.000000082 -0.000002424 -0.000000198 0.000004050 0.000000204 -0.000000884 0.000001517 0.000000152 0.000000730 -0.000001651 -0.000000851 0.000000183 0.000007499 0.000002917 0.000000652 -0.000003537 0.000002339 0.000000746 -0.000000888 0.000000730 -0.000000674 0.000000314 0.000000118 0.000000239 -0.000004107 0.000001553 0.000001302 0.000000167 0.000001114 0.000000488 -0.000000297 0.000000520 -0.000000677 -0.000001768 0.000000650 -0.000000131 0.000000739 -0.000002551 0.000000293 -0.000000642 -0.000000177 -0.000000910 0.000000342 0.000000398 -0.000000061 -0.000000268 0.000001022 0.000000139 -0.000001197 0.000001387 -0.000000022 -0.000000680 0.000001495 -0.000000401 -0.000000659 0.000000140 -0.000000029 0.000000687 0.000001515 0.000000947 0.000001126 0.000000816 -0.000000245 0.000007499 0.000001651 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -542.154931822890 -542.216495316792 -0.061563493902 -542.284886128506 -0.068390811714 -542.301955200585 -0.017069072079 -542.305232744991 -0.003277544406 -542.307890792439 -0.002658047448 -542.308972679138 -0.001081886699 -542.309727951345 -0.000755272207 -542.310004397790 -0.000276446445 -542.310260899828 -0.000256502038 -542.310483629361 -0.000222729533 -542.310618978449 -0.000135349089 -542.310713742142 -0.000094763692 -542.310812266584 -0.000098524442 -542.310847075622 -0.000034809038 -542.310864264530 -0.000017188908 -542.310872372392 -0.000008107862 -542.310876166727 -0.000003794334 -542.310878489649 -0.000002322922 -542.310880531841 -0.000002042192 -542.310881351830 -0.000000819989 -542.310882164370 -0.000000812540 -542.310883020127 -0.000000855757 -542.310883531267 -0.000000511139 -542.310883863691 -0.000000332425 -542.310883637215 0.000000226476 -542.310883879262 -0.000000242047 -542.310883900616 -0.000000021354 -542.310883906284 -0.000000005669 -542.310883910996 -0.000000004712 -542.310883914488 -0.000000003491 -542.310883914517 -0.000000000030 -542.310883914567 -0.000000000050 -542.310883914584 -0.000000000017 -542.310883914582 0.000000000002 -542.310883914579 0.000000000003 -542.310883915 36 -0.0000 5.358674436169e+02 -2.982004096263e+03 1.039379653888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049798 LenY= 3220965257 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. -0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 8997 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624947. 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= 38226 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.89D+02 8.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 3.72D+01 6.15D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 6.84D-01 9.68D-02. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 6.32D-03 7.28D-03. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 5.21D-05 5.44D-04. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.84D-07 4.50D-05. 85 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 1.33D-09 3.51D-06. 32 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 5.41D-12 2.71D-07. 3 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 3.17D-14 2.88D-08. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 7.30D-16 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. 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1.00783 1.00783 1.00783 1.00783 184.12520 1109.75406 3991.25287 4290.50704 1.0 -0.00262 1.0E-5 0.00262 1.0 5.0E-5 -1.0E-5 -5.0E-5 1.0 asymmetric 1 0.07805 0.02170 0.02019 1.62625 0.45217 0.42064 677337.5 65.52 83.63 109.17 182.99 285.96 305.85 355.78 431.13 440.45 536.50 536.95 595.82 715.17 777.83 792.88 819.22 894.25 927.52 968.00 1066.12 1083.24 1085.44 1094.79 1100.05 1276.64 1289.22 1311.83 1327.47 1352.32 1356.31 1382.33 1423.63 1428.18 1445.61 1461.10 1498.37 1530.32 1536.76 1543.94 1555.17 1623.63 1675.90 1719.99 1731.01 1778.71 1797.07 1810.26 1826.74 1837.20 1837.50 1848.21 1872.57 1884.57 1905.86 1944.96 1950.78 1972.93 2040.04 2071.98 2083.58 2086.42 2114.10 2115.47 2136.03 2178.13 2260.15 2668.60 4422.06 4424.61 4424.97 4435.49 4435.90 4438.35 4518.26 4520.82 4528.13 4539.51 4544.42 4546.56 4571.69 4596.24 4608.74 4628.37 0.257984 0.269915 0.270859 0.219509 -542.052900 -542.040969 -542.040025 -542.091375 169.374 48.143 108.076 0.000 0.000 0.000 0.889 2.981 41.538 0.889 2.981 31.319 167.597 42.182 35.219 1 0.595 1.979 5.002 2 0.596 1.974 4.520 3 0.599 1.965 3.995 4 0.611 1.926 2.988 5 0.637 1.842 2.145 6 0.644 1.822 2.021 7 0.661 1.767 1.750 8 0.692 1.674 1.419 9 0.697 1.662 1.383 10 0.744 1.528 1.068 11 0.745 1.527 1.067 12 0.778 1.440 0.912 13 0.853 1.257 0.665 14 0.896 1.160 0.564 15 0.906 1.137 0.542 16 0.925 1.097 0.505 0.498169e+18 17.697376 40.749715 0.325076e+04 3.511985 8.086644 0.100000e+01 0.000000 0.000000 0.982028e+08 7.992124 18.402545 0.156051e+07 6.193268 14.260526 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9561 -1.4648 0.0001 3.2991 -81.0128 -82.2385 -85.2929 -2.0078 0.0001 -0.0001 1.8353 0.6096 -2.4448 -2.0078 0.0001 -0.0001 7.5105 -12.3365 0.0003 -2.6313 -2.0507 -0.0003 -16.2282 2.8981 0.0009 -0.0006 -2764.8086 -665.0727 -430.2306 -2.0700 0.0144 -7.3588 0.0050 0.0186 0.0070 -560.7715 -575.7559 -189.0325 -0.0009 0.0042 -7.2528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -542.3108839 0. 0. 0. 5.049E-9 7.673E-7 0.2579842 0.2699152 -542.0409687 -542.0400245 -542.0913749 C01 [X(C14H16)] -1.1630162 -0.5762847 0.0000473 1.3879347 -0.1201277 -0.0000153 1.3837333 0.2584269 -0.0000323 -0.0000909 -0.0000138 -0.0143676 -0.1058908 0.1406649 -0.0000055 -0.2151908 0.2043938 -0.0000124 0.0000123 -0.0000167 -0.1005386 -0.3556832 0.2063678 -0.0000069 -2.0989984 -0.9580565 0.0000696 0.0001061 0.0000383 -0.1496622 -0.0372749 -0.0573866 0.0000021 0.1372645 0.0136745 -0.0000099 -0.0000073 -0.0000071 -0.1487483 0.0390449 -0.1083277 0.0000045 -0.0274044 -0.0438756 0.0000075 -0.0000005 0.000008 0.1037428 0.3899527 0.1267522 -0.000012 0.8816274 0.4566199 -0.00004 -0.0000482 -0.0000289 -0.1152723 -0.1454102 -0.0362579 0.0000031 -0.1348436 -0.0960332 0.0000007 0.000007 -0.0000005 -0.118336 -0.0271919 0.0877184 -0.0000025 0.0781109 -0.0402551 0.0000075 -0.0000023 0.0000074 0.1289009 -0.041211 -0.0853931 0.0000058 -0.1580285 -0.0799168 0.0000104 0.0000092 0.0000092 0.092653 -0.1735786 -0.0153741 0.000004 0.0837843 0.090569 0.0000006 -0.0000015 0.0000017 0.1255027 -3.1210027 -0.365486 0.0000602 0.0608711 -0.2001296 0.0000008 0.0000448 0.0000037 -0.1643375 0.3987206 0.0388493 -0.0115752 -0.0772584 0.0322895 0.0762977 -0.1492132 0.0694513 0.1242282 0.3987183 0.0388476 0.0115653 -0.0772343 0.0322757 -0.0762911 0.1492182 -0.0694355 0.1242387 0.4504114 0.0815375 -0.000011 0.2456385 0.1429713 -0.0000139 -0.0000249 -0.0000011 -0.0568255 0.1106565 0.0534932 0.0642309 0.0784143 0.0762985 -0.0022104 0.1419145 0.0092248 0.0523497 0.0474083 0.063505 0.0092321 0.0494764 -0.087325 -0.0328807 -0.0630021 0.004391 0.0495811 0.048561 -0.0109176 0.0505398 -0.0727804 0.0280765 0.069542 -0.0094192 0.0137949 -0.0585642 0.1106505 0.0534992 -0.0642315 0.078401 0.0762996 0.0022067 -0.1419237 -0.0092331 0.0523525 0.0474102 0.0634987 -0.0092295 0.0494764 -0.087327 0.0328818 0.0629964 -0.0043891 0.0495767 0.0485607 -0.0109164 -0.0505503 -0.0727881 0.0280745 -0.0695395 0.0094179 -0.013796 -0.0585602 0.1586992 -0.0760137 -0.0000034 -0.1158107 0.0441223 0.0000043 0.0000071 -0.0000004 0.0640441 0.0366372 -0.0356419 0.0360325 0.0617014 0.0190827 0.0359336 0.0413176 0.0188804 -0.0172429 0.036638 -0.0356424 -0.0360322 0.0616922 0.0190803 -0.0359391 -0.041321 -0.0188865 -0.0172436 0.4260286 0.0003773 -0.000004 -0.1823065 0.193503 0.0000037 0.0000054 -0.0000015 0.1868447 -0.0179624 0.0136253 -0.0536152 0.051367 0.0184412 0.0933163 -0.1287586 0.030263 -0.0675153 -0.0236788 -0.0586018 -0.0132062 -0.1429096 -0.1024049 -0.0333892 -0.0244032 0.0172997 0.0570068 -0.0236869 -0.0586086 0.0132207 -0.1429128 -0.102397 0.033418 0.0244275 -0.0172743 0.0570046 -0.0179479 0.0136299 0.0536023 0.0513799 0.0184207 -0.093332 0.1287415 -0.0302791 -0.0675058 -0.0227549 0.0461603 -0.0397599 0.0827557 0.0225589 0.0432756 -0.1039423 0.0958752 -0.0566632 -0.0227587 0.0461686 0.0397573 0.0827723 0.0225421 -0.0432859 0.1039334 -0.0958851 -0.0566433 236.2833938|11.6407276|141.4206715|-0.0023108|-0.0021737|100.6994809 0.000000040 -0.000000682 -0.000000001 -0.000000550 -0.000000975 -0.000000002 0.000000592 -0.000000950 -0.000000001 -0.000000519 -0.000001618 -0.000000007 -0.000001003 -0.000000727 -0.000000001 0.000000623 -0.000001603 -0.000000004 0.000000061 -0.000001935 -0.000000006 -0.000000955 -0.000001898 -0.000000008 0.000001072 -0.000001865 -0.000000003 0.000000065 -0.000002452 -0.000000008 0.000000030 0.000000285 0.000000013 -0.000000354 0.000000373 0.000000002 -0.000000346 0.000000391 -0.000000003 0.000000738 0.000000367 0.000000002 -0.000000320 0.000001144 -0.000000008 -0.000000823 0.000000173 0.000000011 -0.000000084 0.000000118 0.000000007 -0.000000295 0.000001061 -0.000000012 -0.000000810 0.000000179 0.000000014 -0.000000103 0.000000209 0.000000013 0.000000756 0.000001097 0.000000006 0.000000940 0.000000137 0.000000003 0.000000951 0.000000148 -0.000000009 0.000000041 0.000001094 -0.000000014 -0.000000056 0.000001355 -0.000000005 -0.000000774 0.000001323 0.000000001 -0.000000784 0.000001342 0.000000000 -0.000000051 0.000001285 -0.000000002 0.000000949 0.000001324 0.000000009 0.000000970 0.000001299 0.000000016 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0268,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1863,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7269,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5147,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.254;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; Gaussian 16 GINC-N6033 ZW519 L-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 84 C1[X(C14H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0268,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1862,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7269,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5147,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; L-TS-benzyne-fo_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 26 27 28 29 30 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 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/9697249.1.houk_pod_xgold.q/Gau-25354.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 21 2 3 11 4 5 6 7 8 7 9 10 12 13 14 24 15 16 17 18 19 20 21 22 23 24 25 26 24 27 28 24 29 30 1.3874 1.2842 2.0709 1.4017 1.0923 1.3965 1.4043 1.0931 1.4021 1.0947 1.0937 1.5545 1.5545 1.5489 1.7159 1.5451 1.0993 1.0999 1.5451 1.0993 1.0999 1.5501 1.1004 1.1004 1.5246 1.0997 1.1 1.5246 1.1 1.0997 1.5118 1.0991 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 15 15 16 11 11 11 18 18 19 11 11 11 21 21 22 12 12 12 24 24 25 13 13 13 24 24 27 14 14 14 24 24 29 11 11 11 15 15 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 24 14 24 24 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 24 29 30 29 30 30 15 18 21 18 21 21 128.1919 114.6368 117.1712 112.7801 126.1039 121.116 120.7656 121.2211 119.1715 119.6074 115.7789 124.0649 120.1562 121.2623 119.1014 119.6362 97.7617 97.7617 95.5287 118.8756 118.3539 83.4716 118.3541 83.4716 81.9891 95.7937 112.3043 111.6597 114.2549 114.9143 107.6769 95.7938 112.3037 111.6603 114.2544 114.9147 107.6769 97.1665 110.4542 110.4538 115.5818 115.5815 107.2546 90.5156 114.9789 115.042 113.653 113.6763 108.3082 90.5156 115.0425 114.9783 113.6768 113.6525 108.3082 88.9529 114.8336 114.8341 114.2389 114.2393 108.8143 90.2188 90.2189 91.8915 119.9285 120.0084 120.0083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 1 1 11 11 24 24 12 12 -1 -2 181.2333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.171 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 13 13 13 14 14 14 24 24 24 1 1 1 12 12 12 14 14 14 24 24 24 1 1 1 12 12 12 13 13 13 24 24 24 12 12 12 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 13 13 13 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 15 16 17 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 22 23 15 18 21 15 18 21 15 18 21 24 25 26 24 25 26 24 25 26 24 27 28 24 27 28 24 27 28 24 29 30 24 29 30 24 29 30 11 18 21 11 18 21 11 18 21 11 15 21 11 15 21 11 15 21 11 15 18 11 15 18 11 15 18 0.0 -180.0 -179.9997 0.0003 0.0 179.9997 -60.3482 60.3462 179.999 119.652 -119.6536 -0.0007 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0001 -179.9999 -180.0 0.0 -177.9416 62.8544 -58.2133 78.713 -40.491 -161.5587 -77.336 163.46 42.3923 -0.1127 -119.3166 119.6157 177.9387 -62.8581 58.2097 -78.7159 40.4874 161.5551 77.3331 -163.4637 -42.396 0.1098 119.313 -119.6193 179.9987 59.2429 -59.2459 78.0862 -42.6696 -161.1584 -78.0888 161.1554 42.6666 -0.0013 -120.7572 120.754 0.1136 120.0436 -119.9215 -120.0407 -0.1107 119.9243 120.0364 -120.0336 0.0013 0.126 116.6649 -116.4546 117.7796 -125.6815 1.199 -117.0152 -0.4763 126.4042 -0.1227 116.4585 -116.6609 -117.7755 -1.1943 125.6863 117.0193 -126.3994 0.4811 0.0015 -116.3573 116.3607 116.789 0.4302 -126.8518 -116.7855 126.8558 -0.4263 -0.1135 -90.4921 92.1974 -117.822 151.7995 -25.5111 117.6711 27.2926 -150.018 0.1106 90.4892 -92.2003 -117.6747 -27.2962 150.0143 117.8184 -151.8031 25.5074 -0.0013 -91.3471 91.3445 116.8989 25.5531 -151.7553 -116.9021 151.7521 -25.5563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02702 0.00030 0.00309 0.00391 0.00446 0.00812 0.01647 0.01686 0.01722 0.01758 0.01869 0.01916 0.02202 0.02377 0.02431 0.02562 0.02700 0.02861 0.03263 0.03343 0.03463 0.03541 0.04009 0.04187 0.04200 0.04422 0.04475 0.04532 0.04840 0.04856 0.04988 0.05210 0.05219 0.05377 0.05461 0.05849 0.06274 0.06446 0.06478 0.06745 0.07623 0.08782 0.08884 0.09890 0.10672 0.10787 0.11046 0.11424 0.11939 0.12063 0.17015 0.19575 0.20346 0.20608 0.21131 0.21726 0.22161 0.23513 0.24871 0.28295 0.28993 0.29374 0.30583 0.33981 0.34095 0.34166 0.34234 0.34293 0.34310 0.34322 0.34366 0.34395 0.34473 0.34498 0.34527 0.35589 0.36112 0.36242 0.36382 0.42167 0.42352 0.49535 0.51353 0.70135 R3 R15 D35 D47 D59 1 -0.70361 0.29255 0.14339 -0.14339 0.14031 D55 D45 D33 D43 D31 Angle between quadratic step and forces= 51.21 degrees. 1 2 0.00002039 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.62183 2.42685 3.91344 2.64882 2.06423 2.63901 2.65377 2.06566 2.64965 2.06861 2.06685 2.93762 2.93762 2.92700 3.24265 2.91991 2.07734 2.07848 2.91990 2.07734 2.07848 2.92935 2.07954 2.07954 2.88116 2.07822 2.07878 2.88116 2.07878 2.07822 2.85683 2.07696 2.07696 2.23737 2.00079 2.04502 1.96838 2.20093 2.11387 2.10776 2.11571 2.07994 2.08754 2.02072 2.16534 2.09712 2.11643 2.07871 2.08805 1.70626 1.70626 1.66729 2.07477 2.06567 1.45685 2.06567 1.45685 1.43098 1.67192 1.96008 1.94883 1.99412 2.00563 1.87932 1.67192 1.96007 1.94884 1.99412 2.00564 1.87932 1.69588 1.92779 1.92778 2.01728 2.01728 1.87195 1.57980 2.00676 2.00786 1.98362 1.98403 1.89034 1.57979 2.00787 2.00675 1.98403 1.98361 1.89034 1.55252 2.00423 2.00423 1.99385 1.99385 1.89917 1.57462 1.57462 1.60381 2.09315 2.09454 2.09454 3.16312 3.17948 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -1.05328 1.05324 3.14158 2.08832 -2.08835 -0.00001 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.10567 1.09702 -1.01601 1.37380 -0.70670 -2.81973 -1.34977 2.85292 0.73989 -0.00197 -2.08247 2.08769 3.10562 -1.09708 1.01595 -1.37385 0.70664 2.81967 1.34972 -2.85298 -0.73995 0.00192 2.08240 -2.08775 3.14157 1.03398 -1.03404 1.36286 -0.74473 -2.81275 -1.36291 2.81269 0.74467 -0.00002 -2.10761 2.10756 0.00198 2.09516 -2.09302 -2.09510 -0.00193 2.09307 2.09503 -2.09498 0.00002 0.00220 2.03619 -2.03252 2.05564 -2.19356 0.02093 -2.04230 -0.00831 2.20617 -0.00214 2.03258 -2.03612 -2.05557 -0.02084 2.19364 2.04237 -2.20609 0.00840 0.00003 -2.03082 2.03088 2.03835 0.00751 -2.21398 -2.03829 2.21405 -0.00744 -0.00198 -1.57938 1.60915 -2.05638 2.64940 -0.44525 2.05375 0.47635 -2.61831 0.00193 1.57933 -1.60920 -2.05381 -0.47641 2.61824 2.05632 -2.64946 0.44519 -0.00002 -1.59431 1.59426 2.04027 0.44598 -2.64863 -2.04033 2.64857 -0.44604 0.00000 0.00000 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.62183 2.42685 3.91344 2.64882 2.06423 2.63901 2.65377 2.06566 2.64965 2.06861 2.06685 2.93762 2.93762 2.92700 3.24265 2.91991 2.07734 2.07848 2.91990 2.07734 2.07848 2.92935 2.07954 2.07954 2.88116 2.07822 2.07878 2.88116 2.07878 2.07822 2.85683 2.07696 2.07696 2.23737 2.00079 2.04502 1.96838 2.20093 2.11387 2.10776 2.11571 2.07994 2.08754 2.02072 2.16534 2.09712 2.11643 2.07871 2.08805 1.70626 1.70626 1.66729 2.07477 2.06567 1.45685 2.06567 1.45685 1.43098 1.67192 1.96007 1.94883 1.99412 2.00564 1.87932 1.67192 1.96007 1.94883 1.99412 2.00564 1.87932 1.69588 1.92779 1.92779 2.01728 2.01728 1.87195 1.57979 2.00676 2.00787 1.98362 1.98403 1.89034 1.57979 2.00787 2.00675 1.98403 1.98361 1.89034 1.55252 2.00423 2.00423 1.99385 1.99385 1.89917 1.57462 1.57462 1.60381 2.09315 2.09454 2.09454 3.16312 3.17948 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -1.05326 1.05326 3.14159 2.08833 -2.08834 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.10564 1.09704 -1.01599 1.37382 -0.70667 -2.81970 -1.34975 2.85294 0.73991 -0.00194 -2.08244 2.08772 3.10564 -1.09705 1.01598 -1.37383 0.70667 2.81970 1.34974 -2.85295 -0.73992 0.00194 2.08243 -2.08772 3.14159 1.03401 -1.03401 1.36288 -0.74470 -2.81272 -1.36289 2.81272 0.74470 -0.00000 -2.10759 2.10758 0.00196 2.09513 -2.09305 -2.09513 -0.00195 2.09305 2.09501 -2.09500 0.00000 0.00217 2.03616 -2.03255 2.05561 -2.19359 0.02089 -2.04233 -0.00835 2.20613 -0.00217 2.03255 -2.03615 -2.05560 -0.02088 2.19360 2.04234 -2.20612 0.00836 0.00000 -2.03084 2.03085 2.03833 0.00748 -2.21401 -2.03832 2.21402 -0.00747 -0.00196 -1.57936 1.60917 -2.05635 2.64943 -0.44522 2.05378 0.47637 -2.61828 0.00195 1.57936 -1.60918 -2.05378 -0.47638 2.61827 2.05635 -2.64944 0.44522 -0.00000 -1.59429 1.59428 2.04029 0.44601 -2.64861 -2.04030 2.64860 -0.44602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000081 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.090978e-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 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 21 2 3 11 4 5 6 7 8 7 9 10 12 13 14 24 15 16 17 18 19 20 21 22 23 24 25 26 24 27 28 24 29 30 1.3874 1.2842 2.0709 1.4017 1.0923 1.3965 1.4043 1.0931 1.4021 1.0947 1.0937 1.5545 1.5545 1.5489 1.7159 1.5451 1.0993 1.0999 1.5451 1.0993 1.0999 1.5501 1.1004 1.1004 1.5246 1.0997 1.1 1.5246 1.1 1.0997 1.5118 1.0991 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 12 13 13 14 11 11 11 15 15 16 11 11 11 18 18 19 11 11 11 21 21 22 12 12 12 24 24 25 13 13 13 24 24 27 14 14 14 24 24 29 11 11 11 15 15 18 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 24 14 24 24 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 24 29 30 29 30 30 15 18 21 18 21 21 128.1919 114.6368 117.1712 112.7801 126.1039 121.116 120.7656 121.2211 119.1715 119.6074 115.7789 124.0649 120.1562 121.2623 119.1014 119.6362 97.7617 97.7617 95.5287 118.8756 118.3539 83.4716 118.3541 83.4716 81.9891 95.7937 112.3043 111.6597 114.2549 114.9143 107.6769 95.7938 112.3037 111.6603 114.2544 114.9147 107.6769 97.1665 110.4542 110.4538 115.5818 115.5815 107.2546 90.5156 114.9789 115.042 113.653 113.6763 108.3082 90.5156 115.0425 114.9783 113.6768 113.6525 108.3082 88.9529 114.8336 114.8341 114.2389 114.2393 108.8143 90.2188 90.2189 91.8915 119.9285 120.0084 120.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 1 11 24 12 -1 181.2333 -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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 13 13 13 14 14 14 24 24 24 1 1 1 12 12 12 14 14 14 24 24 24 1 1 1 12 12 12 13 13 13 24 24 24 12 12 12 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 23 23 23 12 12 12 25 25 25 26 26 26 13 13 13 27 27 27 28 28 28 14 14 14 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 15 16 17 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 22 23 15 18 21 15 18 21 15 18 21 24 25 26 24 25 26 24 25 26 24 27 28 24 27 28 24 27 28 24 29 30 24 29 30 24 29 30 11 18 21 11 18 21 11 18 21 11 15 21 11 15 21 11 15 21 11 15 18 11 15 18 11 15 0.0 -180.0 -179.9997 0.0003 0.0 179.9997 -60.3482 60.3462 179.999 119.652 -119.6536 -0.0007 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0001 -179.9999 -180.0 0.0 -177.9416 62.8544 -58.2133 78.713 -40.491 -161.5587 -77.336 163.46 42.3923 -0.1127 -119.3166 119.6157 177.9387 -62.8581 58.2097 -78.7159 40.4874 161.5551 77.3331 -163.4637 -42.396 0.1098 119.313 -119.6193 179.9987 59.2429 -59.2459 78.0862 -42.6696 -161.1584 -78.0888 161.1554 42.6666 -0.0013 -120.7572 120.754 0.1136 120.0436 -119.9215 -120.0407 -0.1107 119.9243 120.0364 -120.0336 0.0013 0.126 116.6649 -116.4546 117.7796 -125.6815 1.199 -117.0152 -0.4763 126.4042 -0.1227 116.4585 -116.6609 -117.7755 -1.1943 125.6863 117.0193 -126.3994 0.4811 0.0015 -116.3573 116.3607 116.789 0.4302 -126.8518 -116.7855 126.8558 -0.4263 -0.1135 -90.4921 92.1974 -117.822 151.7995 -25.5111 117.6711 27.2926 -150.018 0.1106 90.4892 -92.2003 -117.6747 -27.2962 150.0143 117.8184 -151.8031 25.5074 -0.0013 -91.3471 91.3445 116.8989 25.5531 -151.7553 -116.9021 151.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 290 A 276 A 276 462 290 50 50 864.4708105854 30 30 30 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 -0.0246957412 0.000000 1.387413 0.000000 1.284236 2.403643 0.000000 2.322854 1.401696 2.738847 0.000000 2.214540 1.092343 3.400083 2.177260 0.000000 2.331154 2.858521 1.396505 2.445766 3.950863 0.000000 2.667961 2.444891 2.370515 1.404316 3.438195 1.402133 0.000000 3.331438 2.157145 3.831920 1.093098 2.499067 3.428920 2.164201 0.000000 3.339471 3.953037 2.204781 3.434544 5.045358 1.094663 2.169417 4.325942 0.000000 3.761670 3.425177 3.373446 2.159256 4.328259 2.163074 1.093732 2.476315 2.492892 0.000000 2.070904 2.934116 2.892553 4.228745 3.062191 4.233741 4.738860 5.091052 5.093275 5.832574 0.000000 2.752222 3.196245 3.693296 4.488508 3.050802 4.890480 5.184170 5.195408 5.796954 6.236133 1.554521 0.000000 2.752221 3.196225 3.693306 4.488490 3.050771 4.890486 5.184163 5.195384 5.796964 6.236124 1.554521 2.677127 0.000000 2.702928 3.960725 2.834827 5.023812 4.385703 4.211883 5.122986 6.027567 4.797229 6.176489 1.548903 2.665080 2.665082 0.000000 4.103536 4.631680 4.954323 5.974991 4.363183 6.253842 6.661331 6.665142 7.097307 7.730691 2.299774 1.545147 3.074814 3.047259 0.000000 2.899884 2.829518 4.041928 4.110882 2.362298 5.066353 5.057104 4.623383 6.069302 6.057663 2.218574 1.099283 2.862372 3.588852 2.234150 0.000000 2.839701 3.385756 3.518466 4.472756 3.472360 4.607657 4.980159 5.223608 5.422678 5.981120 2.210977 1.099882 3.590052 2.848445 2.242559 1.775511 0.000000 4.103535 4.631683 4.954314 5.974990 4.363194 6.253831 6.661324 6.665143 7.097293 7.730682 2.299775 3.074848 1.545147 3.047227 2.639809 3.446600 4.067560 0.000000 2.899916 2.829532 4.041975 4.110906 2.362281 5.066403 5.057144 4.623397 6.069357 6.057704 2.218567 2.862343 1.099283 3.588855 3.446502 2.609016 3.812352 2.234144 0.000000 2.839669 3.385676 3.518464 4.472673 3.472263 4.607637 4.980102 5.223510 5.422673 5.981060 2.210985 3.590050 1.099882 2.848479 4.067553 3.812354 4.362411 2.242564 1.775511 0.000000 4.089698 5.197236 4.378611 6.395326 5.384069 5.760858 6.628130 7.336362 6.332265 7.695847 2.324032 3.085691 3.085723 1.550146 2.629729 4.079154 3.459747 2.629728 4.079159 3.459842 0.000000 2.772686 4.074148 2.618271 4.974326 4.636050 3.888888 4.900726 6.008277 4.363165 5.904110 2.191202 2.828161 3.569674 1.100444 3.414082 3.785324 2.568700 4.041490 4.353406 3.785356 2.255460 0.000000 2.772716 4.074162 2.618327 4.974349 4.636051 3.888940 4.900763 6.008293 4.363224 5.904148 2.191198 3.569676 2.828140 1.100444 4.041499 4.353406 3.785350 3.413996 3.785329 2.568712 2.255456 1.772104 0.000000 3.785960 4.563369 4.500292 5.907135 4.461324 5.880138 6.453518 6.708342 6.660024 7.547235 1.715936 2.180462 2.180462 2.145400 1.524644 2.965649 2.964845 1.524644 2.965612 2.964880 1.511768 2.934792 2.934762 0.000000 4.781916 5.425740 5.458260 6.699908 5.256850 6.745761 7.264960 7.428786 7.495695 8.315923 3.076217 2.243230 4.064921 3.400738 1.099749 3.036609 2.472906 3.541298 4.518833 4.984079 2.785165 3.523078 4.474212 2.208932 0.000000 4.809207 5.087659 5.801292 6.454099 4.590317 7.058169 7.308293 7.009732 7.967460 8.361328 3.075297 2.244215 3.428052 4.036896 1.100042 2.462453 3.047888 2.798528 3.550708 4.497997 3.524956 4.486097 4.956791 2.209441 1.783140 0.000000 4.809251 5.087718 5.801323 6.454153 4.590388 7.058201 7.308336 7.009791 7.967485 8.361370 3.075333 3.428145 2.244221 4.036887 2.798551 3.550888 4.498071 1.100042 2.462453 3.047875 3.524948 4.956820 4.486027 2.209448 3.734556 2.508413 0.000000 4.781866 5.425705 5.458193 6.699862 5.256835 6.745689 7.264898 7.428746 7.495615 8.315857 3.076182 4.064931 2.243223 3.400648 3.541305 4.518914 4.984047 1.099749 3.036621 2.472904 2.785141 4.474138 3.522911 2.208925 4.292496 3.734566 1.783140 0.000000 4.771032 5.892133 4.969306 7.058475 6.089652 6.315085 7.235756 8.006484 6.813838 8.284701 3.095105 3.437098 4.074223 2.245443 2.790768 4.504034 3.565273 3.536534 4.995002 4.528783 1.099080 2.486930 3.058181 2.204018 2.496095 3.720448 4.280820 3.728709 0.000000 4.771071 5.892174 4.969344 7.058517 6.089691 6.315122 7.235796 8.006525 6.813873 8.284741 3.095136 4.074213 3.437182 2.245448 3.536528 4.995032 4.528704 2.790784 4.504100 3.565441 1.099080 3.058170 2.486933 2.204022 3.728703 4.280821 3.720432 2.496088 1.787485 0.000000 C14H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;21;24;5;8;9;10;16;17;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2515,.0267,0;1.8514,-1.2242,0;1.8182,1.1792,-.0001;3.2514,-1.1547,0;1.334,-2.1863,.0001;3.2102,1.2907,-.0001;3.9189,.0808,-.0001;3.8309,-2.0816,.0001;3.749,2.2436,-.0002;5.0125,.0946,-.0001;-.8191,-.0089,0;-1.016,-.7745,-1.3385;-1.0159,-.7744,1.3386;-.9949,1.53,0;-2.5603,-.7268,-1.3198;-.595,-1.7894,-1.3045;-.5463,-.2462,-2.1812;-2.5602,-.7267,1.32;-.595,-1.7893,1.3046;-.5462,-.2461,2.1812;-2.5449,1.5477,-.0001;-.5146,1.9719,-.8861;-.5146,1.9719,.886;-2.5345,.0359,0;-3.0176,-.1634,-2.1462;-3.0556,-1.7069,-1.2541;-3.0556,-1.7067,1.2544;-3.0174,-.1631,2.1463;-3.0014,1.9957,-.8938;-3.0015,1.9958,.8937; 1.6262533 0.4521741 0.4206359 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -542.310883914577 -542.310883915 1 0.0000 5.358674435509e+02 -2.982004096245e+03 1.039379653935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049798 LenY= 3220965257 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. 0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 8997 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624947. 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= 38226 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.89D+02 8.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 3.72D+01 6.15D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 6.84D-01 9.68D-02. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 6.32D-03 7.28D-03. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 5.21D-05 5.44D-04. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.84D-07 4.50D-05. 85 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 1.33D-09 3.51D-06. 32 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 5.42D-12 2.77D-07. 3 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 3.21D-14 2.85D-08. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 7.19D-16 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 663 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. 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