Gaussian 16 GINC-N7004 ZW519 G-TS-ABO-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 49 282 (5D, 7F) def2SVP 93 93 93 C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1036,-.3806;-1.5743,1.3045,.5116;-3.1049,1.1705,.4686;-3.1041,.1467,-.6547;-3.0647,-1.3204,-.2823;-1.5909,-1.2972,.1479;-.8826,.2256,-1.4073;-1.1139,1.2483,1.5126;-1.2246,2.231,.0339;-3.6342,2.1026,.2252;-3.5406,.7759,1.4022;-3.5242,.4423,-1.6236;-3.7892,-1.632,.4909;-3.2218,-1.9575,-1.1649;-.9729,-2.0957,-.2877;-1.4583,-1.3393,1.2402;.8338,.0819,-.019;1.2668,-.6446,1.2633;1.5782,-.708,-1.102;1.4627,1.376,-.0301;2.7942,-.8341,.9407;1.0999,-.0459,2.1705;.7716,-1.6175,1.3993;2.9552,-.3522,-.5308;1.4142,-.3208,-2.1196;1.3537,-1.7861,-1.0879;2.8597,1.1941,-.5914;1.2604,2.1139,.7523;3.4359,-.2619,1.6284;3.0859,-1.8917,1.0268;3.8346,-.7772,-1.0377;2.9998,1.5518,-1.6295;3.6113,1.7094,.0285; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542682.1.houk_pod_xgold.q/Gau-21819.inp" -scrdir="/work/9542682.1.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 G-TS-ABO-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 31 32 33 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 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 -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 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 24 24 27 27 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 23 18 19 20 21 22 23 24 25 26 27 28 24 29 30 27 31 32 33 1.5354 1.5402 1.0905 2.0946 1.537 1.1032 1.0995 1.5198 1.0992 1.1033 1.5142 1.0967 1.5355 1.1044 1.0998 1.0998 1.1011 2.2123 2.2527 1.5361 1.5333 1.4389 1.5725 1.0997 1.1001 1.5327 1.1011 1.1013 1.5165 1.0943 1.5567 1.101 1.1004 1.5504 1.1005 1.1069 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 6 1 1 1 7 7 7 18 18 19 17 17 17 21 21 22 17 17 17 24 24 25 17 17 27 18 18 18 24 24 29 16 19 19 19 21 21 27 20 20 20 24 24 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 23 24 24 24 24 24 24 27 27 27 27 27 27 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 23 18 19 20 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 24 29 30 29 30 30 18 21 27 31 27 31 31 24 32 33 32 33 33 117.3318 122.0753 97.421 119.9671 99.3633 98.0108 113.1831 109.5798 115.8825 112.2102 107.7213 94.5272 114.3182 113.6215 114.0706 112.6265 107.486 118.096 118.1172 119.2326 94.542 115.3718 111.1158 115.9561 111.7588 107.7413 98.2255 113.1083 110.2976 114.6697 113.1423 107.3043 101.189 115.2531 111.1934 114.8228 140.6489 88.0987 106.0094 102.0733 107.9795 104.2243 99.1775 112.8526 113.2358 112.4736 110.8589 108.1327 93.0526 113.5345 113.3453 113.3698 113.9325 109.0117 107.3116 121.3409 121.0511 104.897 112.0412 110.9311 111.6687 110.1261 107.2249 109.1305 100.8069 99.3009 117.1682 109.838 113.4855 114.6081 99.3196 115.1462 111.3446 110.5583 113.7207 106.8629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 5 15 6 1 1 1 7 7 7 19 19 19 20 20 20 1 1 1 7 7 7 18 18 18 20 20 20 1 1 7 7 18 18 19 19 17 17 17 22 22 22 23 23 23 17 21 22 17 17 17 25 25 25 26 26 26 17 17 17 28 28 28 18 18 18 29 29 29 30 30 30 19 19 19 21 21 21 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 23 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 23 23 23 18 21 22 23 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 24 25 26 27 28 27 28 27 28 27 28 24 29 30 24 29 30 24 29 30 16 16 16 21 27 31 21 27 31 21 27 31 24 32 33 24 32 33 19 27 31 19 27 31 19 27 31 20 32 33 20 32 33 20 32 33 -65.3041 57.3674 177.6171 105.6163 -131.7122 -11.4625 -169.9003 -47.2288 73.0209 83.0251 -155.6294 -35.4553 -88.0957 33.2498 153.4239 -173.5262 -52.1806 67.9934 83.1545 -161.3184 -43.3023 -36.2355 79.2916 -162.6923 -11.4572 -130.4537 105.6623 -132.1315 108.872 -15.012 103.5672 -15.4292 -139.3133 90.945 -113.142 -149.8586 6.0544 -26.9897 128.9233 -73.2053 48.369 171.3707 131.1562 -107.2695 15.7322 -10.2678 -130.4516 106.025 -131.3812 108.435 -15.0884 104.6185 -15.5653 -139.0887 -79.7779 171.3187 43.8312 79.6965 163.1295 -77.6425 45.6205 144.4557 -96.3164 26.9466 42.4889 161.7168 -75.0202 -66.998 52.2299 175.4929 175.0585 57.8974 -67.2005 156.8462 39.6851 -85.4128 -61.5161 -178.6772 56.2249 50.8091 -66.352 168.5501 -146.1647 68.5104 -116.4105 98.2646 83.7233 -61.6016 -24.283 -169.6079 -6.7871 114.5391 -125.666 -126.2963 -4.9701 114.8248 112.5025 -126.1713 -6.3764 -52.7374 -163.1845 73.089 54.5882 -57.8294 178.2296 171.8881 59.4705 -64.4704 -62.659 -175.0766 60.9824 -12.8313 105.2127 -132.9512 132.6146 -109.3413 12.4948 -30.6807 73.4293 -156.8218 -152.2512 -48.1412 81.6077 88.7387 -167.1513 -37.4024 45.0495 -76.3801 163.4082 -60.084 178.4864 58.2747 170.776 49.3464 -70.8653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 282 A 465 295 835.8693750208 33 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 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16796 0.00083 0.00121 0.00305 0.00353 0.00468 0.00598 0.00881 0.00941 0.01114 0.01234 0.01547 0.01603 0.01954 0.01999 0.02205 0.02637 0.02834 0.03021 0.03137 0.03279 0.03470 0.03591 0.03810 0.03898 0.04030 0.04070 0.04247 0.04309 0.04418 0.04543 0.04586 0.04628 0.04834 0.05293 0.05614 0.05757 0.05991 0.06175 0.06292 0.06362 0.06403 0.06500 0.06831 0.07098 0.07341 0.07476 0.07816 0.07886 0.08303 0.08770 0.09158 0.09541 0.10679 0.11104 0.11473 0.15388 0.17289 0.18120 0.19679 0.19877 0.21350 0.21770 0.22888 0.23125 0.25259 0.25666 0.25948 0.27631 0.28022 0.29388 0.29883 0.31040 0.32043 0.32441 0.32680 0.32905 0.33177 0.33368 0.33679 0.33800 0.33906 0.33981 0.34103 0.34159 0.34189 0.34287 0.34313 0.34374 0.34417 0.34501 0.35217 0.35933 6.734890423e-14 0.00000000e+00 Linear search 1 2 0.00000151 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 R34 R35 R36 R37 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 A70 A71 A72 A73 A74 A75 A76 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.90136 2.91054 2.06073 3.95837 2.90460 2.08475 2.07776 2.87195 2.07722 2.08495 2.86140 2.07237 2.90163 2.08708 2.07827 2.07826 2.08076 4.18066 4.25631 2.90282 2.89754 2.71908 2.97166 2.07819 2.07881 2.89638 2.08070 2.08115 2.86571 2.06794 2.94182 2.08061 2.07950 2.92988 2.07961 2.09175 2.08276 2.04784 2.13066 1.70027 2.09377 1.73418 1.71067 1.97538 1.91257 2.02249 1.95845 1.88007 1.64984 1.99516 1.98311 1.99086 1.96573 1.87600 2.06112 2.06159 2.08102 1.65011 2.01351 1.93941 2.02377 1.95061 1.88044 1.71442 1.97402 1.92515 2.00129 1.97473 1.87281 1.76635 2.01154 1.94062 2.00409 2.45470 1.53752 1.85034 1.78149 1.88463 1.81907 1.73097 1.96968 1.97629 1.96304 1.93485 1.88728 1.62407 1.98156 1.97825 1.97867 1.98849 1.90261 1.87294 2.11777 2.11271 1.83079 1.95546 1.93614 1.94895 1.92210 1.87143 1.90470 1.75941 1.73312 2.04498 1.91702 1.98070 2.00030 1.73345 2.00966 1.94335 1.92960 1.98481 1.86512 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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 2.90136 2.91054 2.06073 3.95837 2.90460 2.08475 2.07776 2.87195 2.07722 2.08495 2.86140 2.07237 2.90163 2.08708 2.07827 2.07826 2.08076 4.18066 4.25632 2.90282 2.89754 2.71908 2.97166 2.07819 2.07881 2.89638 2.08070 2.08115 2.86571 2.06794 2.94182 2.08061 2.07950 2.92988 2.07961 2.09175 2.08276 2.04784 2.13066 1.70027 2.09377 1.73418 1.71067 1.97538 1.91257 2.02249 1.95845 1.88007 1.64984 1.99516 1.98311 1.99086 1.96573 1.87600 2.06112 2.06159 2.08102 1.65011 2.01351 1.93941 2.02377 1.95061 1.88044 1.71442 1.97402 1.92515 2.00129 1.97473 1.87281 1.76635 2.01154 1.94062 2.00409 2.45470 1.53752 1.85034 1.78149 1.88463 1.81907 1.73097 1.96968 1.97629 1.96304 1.93485 1.88728 1.62407 1.98156 1.97825 1.97867 1.98849 1.90261 1.87294 2.11777 2.11271 1.83079 1.95546 1.93614 1.94895 1.92210 1.87143 1.90470 1.75941 1.73312 2.04498 1.91702 1.98070 2.00030 1.73345 2.00966 1.94335 1.92960 1.98481 1.86512 -1.13992 1.00108 3.09981 1.84333 -2.29886 -0.20013 -2.96540 -0.82441 1.27432 1.44880 -2.71659 -0.61916 -1.53795 0.57984 2.67727 -3.02893 -0.91114 1.18629 1.45151 -2.81543 -0.75566 -0.63224 1.38401 -2.83940 -0.19976 -2.27658 1.84442 -2.30590 1.90047 -0.26172 1.80788 -0.26894 -2.43113 1.58711 -1.97481 -2.61578 0.10548 -0.47131 2.24995 -1.27790 0.84390 2.99067 2.28881 -1.87258 0.27419 -0.17892 -2.27641 1.85092 -2.29262 1.89307 -0.26278 1.82634 -0.27115 -2.42700 -1.39228 2.99005 0.76504 1.39107 2.84710 -1.35514 0.79620 2.52105 -1.68119 0.47016 0.74163 2.82257 -1.30927 -1.16929 0.91165 3.06299 3.05537 1.01053 -1.17285 2.73758 0.69274 -1.49064 -1.07369 -3.11853 0.98127 0.88678 -1.15806 2.94174 -2.55099 1.19590 -2.03166 1.71523 1.46126 -1.07504 -0.42380 -2.96009 -0.11852 1.99896 -2.19340 -2.20439 -0.08691 2.00392 1.96342 -2.20228 -0.11146 -0.92055 -2.84819 1.27554 0.95274 -1.00930 3.11069 3.00001 1.03797 -1.12522 -1.09362 -3.05566 1.06434 -0.22397 1.83626 -2.32047 2.31444 -1.90851 0.21794 -0.53543 1.28162 -2.73702 -2.65718 -0.84013 1.42442 1.54888 -2.91725 -0.65270 0.78627 -1.33304 2.85205 -1.04865 3.11522 1.01713 2.98062 0.86131 -1.23679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.895726e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 24 24 27 27 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 23 18 19 20 21 22 23 24 25 26 27 28 24 29 30 27 31 32 33 1.5353 1.5402 1.0905 2.0947 1.537 1.1032 1.0995 1.5198 1.0992 1.1033 1.5142 1.0966 1.5355 1.1044 1.0998 1.0998 1.1011 2.2123 2.2523 1.5361 1.5333 1.4389 1.5725 1.0997 1.1001 1.5327 1.1011 1.1013 1.5165 1.0943 1.5567 1.101 1.1004 1.5504 1.1005 1.1069 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 6 1 1 1 7 7 7 18 18 19 17 17 17 21 21 22 17 17 17 24 24 25 17 17 27 18 18 18 24 24 29 16 19 19 19 21 21 27 20 20 20 24 24 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 23 24 24 24 24 24 24 27 27 27 27 27 27 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 23 18 19 20 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 24 29 30 29 30 30 18 21 27 31 27 31 31 24 32 33 32 33 33 117.3328 122.078 97.4183 119.9644 99.3614 98.014 113.1809 109.5822 115.8803 112.2108 107.7201 94.5289 114.3145 113.624 114.0679 112.6278 107.4869 118.0932 118.1202 119.2338 94.5443 115.3657 111.12 115.9532 111.7617 107.7415 98.2289 113.1029 110.3028 114.6656 113.1438 107.3041 101.2042 115.2527 111.1894 114.8256 140.6437 88.0933 106.0164 102.0719 107.9811 104.2253 99.1773 112.8543 113.2332 112.4742 110.8589 108.1333 93.0525 113.535 113.3456 113.3695 113.9323 109.0116 107.3114 121.3394 121.0493 104.8968 112.0394 110.9329 111.6668 110.128 107.2252 109.1312 100.807 99.3005 117.1684 109.8373 113.4856 114.6087 99.3196 115.1449 111.3456 110.5577 113.7211 106.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 5 15 6 1 1 1 7 7 7 19 19 19 20 20 20 1 1 1 7 7 7 18 18 18 20 20 20 1 1 7 7 18 18 19 19 17 17 17 22 22 22 23 23 23 17 21 22 17 17 17 25 25 25 26 26 26 17 17 17 28 28 28 18 18 18 29 29 29 30 30 30 19 19 19 21 21 21 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 23 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 23 23 23 18 21 22 23 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 24 25 26 27 28 27 28 27 28 27 28 24 29 30 24 29 30 24 29 30 16 16 16 21 27 31 21 27 31 21 27 31 24 32 33 24 32 33 19 27 31 19 27 31 19 27 31 20 32 33 20 32 33 20 32 -65.3123 57.3575 177.606 105.6154 -131.7148 -11.4664 -169.905 -47.2352 73.0133 83.0103 -155.6493 -35.4754 -88.118 33.2224 153.3963 -173.5448 -52.2044 67.9695 83.1652 -161.3126 -43.2962 -36.2246 79.2976 -162.686 -11.4455 -130.4386 105.6771 -132.1182 108.8888 -14.9956 103.5835 -15.4095 -139.2939 90.9347 -113.1485 -149.8732 6.0437 -27.0041 128.9127 -73.218 48.352 171.3526 131.1392 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0293812229 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 0 0 0 156.13909999999998 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0.4876021 0.4504900 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 0.7449 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.99D+02 6.54D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.66D+01 6.81D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.62D-01 1.13D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 8.79D-03 1.38D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 8.59D-05 8.50D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 7.72D-07 8.05D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 6.30D-09 5.73D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 45 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 4.67D-11 4.93D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 5 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 3.55D-13 4.39D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 2.60D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.74 Bohr**3. 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0.000002008 -0.000001305 -0.000001565 0.000022163 0.000004771 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -506.591165801486 -506.636762686339 -0.045596884853 -506.686859041056 -0.050096354717 -506.693588517291 -0.006729476235 -506.694648303446 -0.001059786154 -506.695381433860 -0.000733130414 -506.695595335895 -0.000213902035 -506.695683986493 -0.000088650599 -506.695712015610 -0.000028029116 -506.695722942135 -0.000010926525 -506.695724910257 -0.000001968121 -506.695725370891 -0.000000460634 -506.695725416839 -0.000000045948 -506.695725425668 -0.000000008829 -506.695725428453 -0.000000002785 -506.695725429399 -0.000000000946 -506.695725429689 -0.000000000290 -506.695725429698 -0.000000000008 -506.695725429714 -0.000000000016 -506.695725430 19 0.7448 5.003929691538e+02 -2.841855287889e+03 9.989316083129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043678 LenY= 3220956212 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. 0.7448 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.99D+02 6.54D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.66D+01 6.81D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.62D-01 1.13D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 8.79D-03 1.38D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 8.59D-05 8.50D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 7.72D-07 8.05D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 6.30D-09 5.74D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 45 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 4.67D-11 4.93D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 5 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 3.55D-13 4.38D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 2.60D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.64D-15 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.183 8.418 126.792 3.215 0.232 115.254 193.898 8.020 144.879 5.793 0.362 138.688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00280 -0.09184 0.03157 -0.20728 0.03665 -0.06274 -0.02078 0.00087 0.00075 -0.00028 -0.00355 0.00554 -0.00465 -0.00041 0.00045 0.00088 -0.30150 0.06973 0.01041 0.20745 -0.03393 -0.00027 0.00158 -0.01524 -0.00076 -0.00044 -0.04973 -0.00845 0.00022 -0.00067 0.00008 0.01723 0.00599 1.57660 -51.62565 17.74511 -116.50858 20.59812 -35.26616 -46.44043 1.94946 1.67816 -0.62631 -7.94178 12.39088 -10.40177 -0.92464 0.99870 1.96768 -169.47032 39.19696 5.85188 116.60730 -19.06962 -0.60363 3.53007 -8.56528 -1.68970 -0.98966 -27.95556 -18.89542 0.48354 -1.50079 0.17978 38.51066 13.39252 0.56257 -18.42132 6.33190 -41.57316 7.34992 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1300.6324 36.9189 104.5381 111.8928 125.1998 181.9005 195.4092 216.9884 259.4632 328.8738 361.7583 380.3621 409.8839 485.5853 546.1423 572.5165 623.6234 673.2195 722.1426 761.3779 778.7642 786.4901 810.8765 821.8995 832.2500 888.8461 902.5370 918.5362 925.1245 933.5605 938.6667 955.5206 971.0379 980.6068 991.0604 995.0066 1013.7096 1027.1504 1044.4381 1052.2030 1066.6998 1073.4212 1114.3311 1121.2110 1132.9546 1138.9645 1160.8050 1195.2040 1228.4424 1237.0157 1238.7871 1240.7051 1260.0864 1265.4252 1269.2926 1279.8596 1292.6018 1309.4838 1311.0618 1320.5990 1322.5484 1329.0820 1357.7946 1365.7977 1371.2280 1449.5960 1453.3852 1454.9100 1466.7610 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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-0.000001210 -0.000000955 -0.000000127 -0.000000629 -0.000001082 -0.000000298 -0.000000850 0.000000214 -0.000000932 -0.000000895 0.000001072 -0.000000596 -0.000000101 0.000000545 -0.000001535 -0.000001401 -0.000000283 -0.000001292 -0.000001548 -0.000000687 -0.000001206 -0.000001650 -0.000000083 -0.000000794 -0.000000920 0.000000632 -0.000001313 -0.000001117 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3044,.5115;-3.1049,1.1706,.4683;-3.1042,.1466,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.6341,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.4419,-1.6237;-3.789,-1.6317,.4916;-3.2222,-1.9578,-1.1642;-.973,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8917,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7095,.0287; Gaussian 16 GINC-N7004 ZW519 G-TS-ABO-fo_tight_redo ES64L-G16RevC.02 93 C1[X(C13H20)] 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 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3044,.5115;-3.1049,1.1706,.4683;-3.1042,.1466,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.6341,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.4419,-1.6237;-3.789,-1.6317,.4916;-3.2222,-1.9578,-1.1642;-.973,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8917,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; G-TS-ABO-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 31 32 33 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 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/9542682.1.houk_pod_xgold.q/Gau-21820.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 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 24 24 27 27 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 23 18 19 20 21 22 23 24 25 26 27 28 24 29 30 27 31 32 33 1.5353 1.5402 1.0905 2.0947 1.537 1.1032 1.0995 1.5198 1.0992 1.1033 1.5142 1.0966 1.5355 1.1044 1.0998 1.0998 1.1011 2.2123 2.2523 1.5361 1.5333 1.4389 1.5725 1.0997 1.1001 1.5327 1.1011 1.1013 1.5165 1.0943 1.5567 1.101 1.1004 1.5504 1.1005 1.1069 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 6 1 1 1 7 7 7 18 18 19 17 17 17 21 21 22 17 17 17 24 24 25 17 17 27 18 18 18 24 24 29 16 19 19 19 21 21 27 20 20 20 24 24 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 23 24 24 24 24 24 24 27 27 27 27 27 27 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 23 18 19 20 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 24 29 30 29 30 30 18 21 27 31 27 31 31 24 32 33 32 33 33 117.3328 122.078 97.4183 119.9644 99.3614 98.014 113.1809 109.5822 115.8803 112.2108 107.7201 94.5289 114.3145 113.624 114.0679 112.6278 107.4869 118.0932 118.1202 119.2338 94.5443 115.3657 111.12 115.9532 111.7617 107.7415 98.2289 113.1029 110.3028 114.6656 113.1438 107.3041 101.2042 115.2527 111.1894 114.8256 140.6437 88.0933 106.0164 102.0719 107.9811 104.2253 99.1773 112.8543 113.2332 112.4742 110.8589 108.1333 93.0525 113.535 113.3456 113.3695 113.9323 109.0116 107.3114 121.3394 121.0493 104.8968 112.0394 110.9329 111.6668 110.128 107.2252 109.1312 100.807 99.3005 117.1684 109.8373 113.4856 114.6087 99.3196 115.1449 111.3456 110.5577 113.7211 106.8633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 5 15 6 1 1 1 7 7 7 19 19 19 20 20 20 1 1 1 7 7 7 18 18 18 20 20 20 1 1 7 7 18 18 19 19 17 17 17 22 22 22 23 23 23 17 21 22 17 17 17 25 25 25 26 26 26 17 17 17 28 28 28 18 18 18 29 29 29 30 30 30 19 19 19 21 21 21 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 23 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 23 23 23 18 21 22 23 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 24 25 26 27 28 27 28 27 28 27 28 24 29 30 24 29 30 24 29 30 16 16 16 21 27 31 21 27 31 21 27 31 24 32 33 24 32 33 19 27 31 19 27 31 19 27 31 20 32 33 20 32 33 20 32 33 -65.3123 57.3575 177.606 105.6154 -131.7148 -11.4664 -169.905 -47.2352 73.0133 83.0103 -155.6493 -35.4754 -88.118 33.2224 153.3963 -173.5448 -52.2044 67.9695 83.1652 -161.3126 -43.2962 -36.2246 79.2976 -162.686 -11.4455 -130.4386 105.6771 -132.1182 108.8888 -14.9956 103.5835 -15.4095 -139.2939 90.9347 -113.1485 -149.8732 6.0437 -27.0041 128.9127 -73.218 48.352 171.3526 131.1392 -107.2909 15.7098 -10.2512 -130.4288 106.0501 -131.3576 108.4648 -15.0563 104.6417 -15.5359 -139.057 -79.7716 171.317 43.8339 79.7026 163.1269 -77.6439 45.6192 144.4459 -96.3249 26.9381 42.4923 161.7215 -75.0155 -66.9956 52.2336 175.4966 175.0599 57.8991 -67.1992 156.8517 39.6909 -85.4075 -61.5181 -178.6789 56.2228 50.8087 -66.3521 168.5495 -146.1609 68.52 -116.4057 98.2752 83.7239 -61.5952 -24.2818 -169.6009 -6.7909 114.5319 -125.6728 -126.3022 -4.9793 114.8159 112.4955 -126.1817 -6.3864 -52.7439 -163.1892 73.0833 54.5878 -57.8289 178.2296 171.8881 59.4714 -64.4701 -62.6596 -175.0763 60.9822 -12.8325 105.2102 -132.9533 132.6078 -109.3495 12.487 -30.6779 73.4314 -156.8194 -152.2451 -48.1357 81.6134 88.7444 -167.1462 -37.3971 45.0501 -76.3776 163.4102 -60.083 178.4892 58.2771 170.777 49.3492 -70.8629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16796 0.00083 0.00121 0.00305 0.00353 0.00468 0.00598 0.00881 0.00941 0.01114 0.01234 0.01547 0.01603 0.01954 0.01999 0.02205 0.02637 0.02834 0.03021 0.03137 0.03279 0.03470 0.03591 0.03810 0.03898 0.04030 0.04070 0.04247 0.04309 0.04418 0.04543 0.04586 0.04628 0.04834 0.05293 0.05614 0.05757 0.05991 0.06175 0.06292 0.06362 0.06403 0.06500 0.06831 0.07098 0.07341 0.07476 0.07816 0.07886 0.08303 0.08770 0.09158 0.09541 0.10679 0.11104 0.11473 0.15388 0.17289 0.18120 0.19679 0.19877 0.21350 0.21770 0.22888 0.23125 0.25259 0.25666 0.25948 0.27631 0.28022 0.29388 0.29883 0.31040 0.32043 0.32441 0.32680 0.32905 0.33177 0.33368 0.33679 0.33800 0.33906 0.33981 0.34103 0.34159 0.34189 0.34287 0.34313 0.34374 0.34417 0.34501 0.35217 0.35933 R4 D10 D34 D1 D40 1 0.44732 0.22819 0.22574 -0.19949 -0.19481 D6 D12 R18 D2 D38 Angle between quadratic step and forces= 80.13 degrees. 1 2 0.00000187 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 R34 R35 R36 R37 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 A70 A71 A72 A73 A74 A75 A76 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.90136 2.91054 2.06073 3.95837 2.90460 2.08475 2.07776 2.87195 2.07722 2.08495 2.86140 2.07237 2.90163 2.08708 2.07827 2.07826 2.08076 4.18066 4.25631 2.90282 2.89754 2.71908 2.97166 2.07819 2.07881 2.89638 2.08070 2.08115 2.86571 2.06794 2.94182 2.08061 2.07950 2.92988 2.07961 2.09175 2.08276 2.04784 2.13066 1.70027 2.09377 1.73418 1.71067 1.97538 1.91257 2.02249 1.95845 1.88007 1.64984 1.99516 1.98311 1.99086 1.96573 1.87600 2.06112 2.06159 2.08102 1.65011 2.01351 1.93941 2.02377 1.95061 1.88044 1.71442 1.97402 1.92515 2.00129 1.97473 1.87281 1.76635 2.01154 1.94062 2.00409 2.45470 1.53752 1.85034 1.78149 1.88463 1.81907 1.73097 1.96968 1.97629 1.96304 1.93485 1.88728 1.62407 1.98156 1.97825 1.97867 1.98849 1.90261 1.87294 2.11777 2.11271 1.83079 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90136 2.91054 2.06073 3.95837 2.90460 2.08475 2.07776 2.87195 2.07722 2.08495 2.86140 2.07237 2.90163 2.08708 2.07827 2.07826 2.08076 4.18066 4.25632 2.90282 2.89754 2.71908 2.97166 2.07819 2.07881 2.89638 2.08070 2.08115 2.86570 2.06794 2.94182 2.08061 2.07950 2.92988 2.07961 2.09175 2.08276 2.04784 2.13066 1.70027 2.09377 1.73418 1.71067 1.97538 1.91257 2.02249 1.95845 1.88007 1.64984 1.99516 1.98311 1.99086 1.96573 1.87600 2.06112 2.06159 2.08102 1.65011 2.01351 1.93941 2.02377 1.95061 1.88044 1.71442 1.97402 1.92515 2.00129 1.97473 1.87281 1.76635 2.01154 1.94062 2.00409 2.45470 1.53752 1.85034 1.78149 1.88463 1.81907 1.73097 1.96968 1.97629 1.96304 1.93485 1.88728 1.62407 1.98156 1.97825 1.97867 1.98849 1.90261 1.87294 2.11777 2.11271 1.83079 1.95546 1.93614 1.94895 1.92210 1.87143 1.90470 1.75941 1.73312 2.04498 1.91702 1.98070 2.00030 1.73345 2.00966 1.94335 1.92960 1.98481 1.86512 -1.13992 1.00108 3.09981 1.84333 -2.29886 -0.20013 -2.96540 -0.82441 1.27432 1.44880 -2.71659 -0.61916 -1.53795 0.57984 2.67727 -3.02893 -0.91114 1.18629 1.45151 -2.81543 -0.75566 -0.63224 1.38401 -2.83940 -0.19976 -2.27658 1.84442 -2.30590 1.90047 -0.26172 1.80788 -0.26894 -2.43113 1.58711 -1.97481 -2.61578 0.10548 -0.47131 2.24995 -1.27790 0.84390 2.99067 2.28881 -1.87258 0.27419 -0.17892 -2.27641 1.85092 -2.29262 1.89307 -0.26278 1.82634 -0.27115 -2.42700 -1.39228 2.99005 0.76504 1.39107 2.84710 -1.35514 0.79620 2.52105 -1.68119 0.47016 0.74163 2.82257 -1.30927 -1.16929 0.91165 3.06299 3.05537 1.01053 -1.17285 2.73758 0.69274 -1.49064 -1.07369 -3.11853 0.98127 0.88678 -1.15806 2.94174 -2.55099 1.19590 -2.03166 1.71523 1.46126 -1.07504 -0.42380 -2.96009 -0.11852 1.99896 -2.19340 -2.20439 -0.08691 2.00392 1.96342 -2.20228 -0.11146 -0.92055 -2.84819 1.27554 0.95274 -1.00930 3.11069 3.00001 1.03797 -1.12522 -1.09362 -3.05566 1.06434 -0.22397 1.83626 -2.32047 2.31444 -1.90851 0.21794 -0.53543 1.28162 -2.73702 -2.65718 -0.84013 1.42442 1.54888 -2.91725 -0.65270 0.78627 -1.33304 2.85205 -1.04865 3.11522 1.01713 2.98062 0.86131 -1.23679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000012 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.060891e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 24 24 27 27 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 23 18 19 20 21 22 23 24 25 26 27 28 24 29 30 27 31 32 33 1.5353 1.5402 1.0905 2.0947 1.537 1.1032 1.0995 1.5198 1.0992 1.1033 1.5142 1.0966 1.5355 1.1044 1.0998 1.0998 1.1011 2.2123 2.2523 1.5361 1.5333 1.4389 1.5725 1.0997 1.1001 1.5327 1.1011 1.1013 1.5165 1.0943 1.5567 1.101 1.1004 1.5504 1.1005 1.1069 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 6 1 1 1 7 7 7 18 18 19 17 17 17 21 21 22 17 17 17 24 24 25 17 17 27 18 18 18 24 24 29 16 19 19 19 21 21 27 20 20 20 24 24 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 23 24 24 24 24 24 24 27 27 27 27 27 27 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 23 18 19 20 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 24 29 30 29 30 30 18 21 27 31 27 31 31 24 32 33 32 33 33 117.3328 122.078 97.4183 119.9644 99.3614 98.014 113.1809 109.5822 115.8803 112.2108 107.7201 94.5289 114.3145 113.624 114.0679 112.6278 107.4869 118.0932 118.1202 119.2338 94.5443 115.3657 111.12 115.9532 111.7617 107.7415 98.2289 113.1029 110.3028 114.6656 113.1438 107.3041 101.2042 115.2527 111.1894 114.8256 140.6437 88.0933 106.0164 102.0719 107.9811 104.2253 99.1773 112.8543 113.2332 112.4742 110.8589 108.1333 93.0525 113.535 113.3456 113.3695 113.9323 109.0116 107.3114 121.3394 121.0493 104.8968 112.0394 110.9329 111.6668 110.128 107.2252 109.1312 100.807 99.3005 117.1684 109.8373 113.4856 114.6087 99.3196 115.1449 111.3456 110.5577 113.7211 106.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 5 15 6 1 1 1 7 7 7 19 19 19 20 20 20 1 1 1 7 7 7 18 18 18 20 20 20 1 1 7 7 18 18 19 19 17 17 17 22 22 22 23 23 23 17 21 22 17 17 17 25 25 25 26 26 26 17 17 17 28 28 28 18 18 18 29 29 29 30 30 30 19 19 19 21 21 21 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 23 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 23 23 23 18 21 22 23 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 24 25 26 27 28 27 28 27 28 27 28 24 29 30 24 29 30 24 29 30 16 16 16 21 27 31 21 27 31 21 27 31 24 32 33 24 32 33 19 27 31 19 27 31 19 27 31 20 32 33 20 32 33 20 32 -65.3123 57.3575 177.606 105.6154 -131.7148 -11.4664 -169.905 -47.2352 73.0133 83.0103 -155.6493 -35.4754 -88.118 33.2224 153.3963 -173.5448 -52.2044 67.9695 83.1652 -161.3126 -43.2962 -36.2246 79.2976 -162.686 -11.4455 -130.4386 105.6771 -132.1182 108.8888 -14.9956 103.5835 -15.4095 -139.2939 90.9347 -113.1485 -149.8732 6.0437 -27.0041 128.9127 -73.218 48.352 171.3526 131.1392 -107.2909 15.7098 -10.2512 -130.4288 106.0501 -131.3576 108.4648 -15.0563 104.6417 -15.5359 -139.057 -79.7716 171.317 43.8339 79.7026 163.1269 -77.6439 45.6192 144.4459 -96.3249 26.9381 42.4923 161.7215 -75.0155 -66.9956 52.2336 175.4966 175.0599 57.8991 -67.1992 156.8517 39.6909 -85.4075 -61.5181 -178.6789 56.2228 50.8087 -66.3521 168.5495 -146.1609 68.52 -116.4057 98.2752 83.7239 -61.5952 -24.2818 -169.6009 -6.7909 114.5319 -125.6728 -126.3022 -4.9793 114.8159 112.4955 -126.1817 -6.3864 -52.7439 -163.1892 73.0833 54.5878 -57.8289 178.2296 171.8881 59.4714 -64.4701 -62.6596 -175.0763 60.9822 -12.8325 105.2102 -132.9533 132.6078 -109.3495 12.487 -30.6779 73.4314 -156.8194 -152.2451 -48.1357 81.6134 88.7444 -167.1462 -37.3971 45.0501 -76.3776 163.4102 -60.083 178.4892 58.2771 170.777 49.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 295 A 282 A 282 465 295 49 49 835.8643657809 33 33 33 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 -0.0293807881 0.000000 1.535333 0.000000 2.319001 1.537047 0.000000 1.895429 2.245242 1.519768 0.000000 2.325266 3.121067 2.601881 1.514189 0.000000 1.540192 2.626973 2.912899 2.240286 1.535478 0.000000 1.090490 2.307538 3.057871 2.347075 2.901532 2.288912 0.000000 2.215348 1.103202 2.249415 3.141824 3.691006 2.927253 3.102471 0.000000 2.167422 1.099503 2.202067 2.889956 4.012323 3.548935 2.493167 1.778859 0.000000 3.185403 2.227581 1.099217 2.209194 3.507001 3.967388 3.709294 2.956198 2.420518 0.000000 2.995671 2.222378 1.103311 2.194822 2.731049 3.110353 3.906731 2.474633 3.058286 1.776070 0.000000 2.631964 3.017527 2.254640 1.096650 2.262153 3.146603 2.659493 4.036746 3.352213 2.487363 3.044203 0.000000 3.213176 3.677777 2.884664 2.223819 1.104435 2.249843 3.937393 4.060961 4.658984 3.747176 2.586265 2.973961 0.000000 2.972439 4.020714 3.530744 2.168487 1.099774 2.195300 3.209420 4.678489 4.792938 4.311293 3.763341 2.461950 1.780317 0.000000 2.216070 3.544307 3.973172 3.115212 2.230835 1.099769 2.578575 3.800559 4.345918 4.997147 4.206945 3.838309 2.958560 2.417751 0.000000 2.182083 2.744977 3.099844 2.917056 2.213397 1.101092 3.128774 2.624662 3.775916 4.197151 2.973428 3.955362 2.465709 3.045652 1.772646 0.000000 2.094678 2.752342 4.115447 3.989627 4.151588 2.794535 2.212313 2.738649 2.976227 4.909764 4.651778 4.658212 4.956659 4.682367 2.842484 2.976221 0.000000 3.081017 3.526576 4.799971 4.838491 4.648362 3.136297 3.536845 3.051925 3.998475 5.713699 5.015143 5.698304 5.208740 5.269595 3.086918 2.811982 1.536106 0.000000 3.010076 4.073294 5.284591 4.780774 4.754546 3.457320 2.649462 4.232146 4.216910 6.068627 5.888778 5.256461 5.674570 4.960927 3.016241 3.886216 1.533314 2.386600 0.000000 2.998152 3.085776 4.599349 4.770637 5.275729 4.062344 2.953180 3.005908 2.820646 5.154641 5.238840 5.318227 6.074497 5.860934 4.248897 4.185377 1.438873 2.407199 2.346425 0.000000 4.337413 4.882835 6.248372 6.188601 6.004945 4.480191 4.489370 4.465221 5.134910 7.103602 6.552753 6.937468 6.646546 6.472318 4.158555 4.292474 2.367069 1.572537 2.380625 2.756846 0.000000 3.457743 3.424642 4.696665 5.068917 4.998330 3.591201 4.099441 2.647668 3.892761 5.551104 4.775224 6.001515 5.406851 5.784135 3.813510 3.013424 2.209353 1.099731 3.372990 2.645153 2.237060 0.000000 3.183182 3.850885 4.864929 4.727789 4.199009 2.692441 3.742813 3.432437 4.545241 5.884717 4.932249 5.642084 4.649997 4.757772 2.473570 2.252345 2.214255 1.100060 2.780952 3.388476 2.216960 1.781171 0.000000 4.211864 4.934316 6.327917 6.081230 6.102517 4.692677 3.978747 4.826536 4.945817 7.072214 6.870760 6.618914 6.940303 6.414131 4.304725 4.856606 2.224974 2.480928 1.532699 2.337734 1.556744 3.291397 3.177100 0.000000 3.192415 4.300561 5.416986 4.772905 4.943530 3.889223 2.465856 4.695305 4.255639 6.070716 6.177155 5.021618 5.967526 5.009006 3.493528 4.535950 2.216226 3.401598 1.101058 2.692160 3.396120 4.310464 3.804741 2.213660 0.000000 3.277499 4.547801 5.571623 4.878101 4.515508 3.230649 3.024659 4.696724 4.903188 6.459367 6.059839 5.389405 5.382086 4.579807 2.479847 3.677572 2.214098 2.615067 1.101295 3.336156 2.663947 3.702702 2.559805 2.220693 1.793099 0.000000 4.237114 4.570430 6.058062 6.055574 6.443523 5.153760 3.950779 4.496629 4.259844 6.607602 6.716699 6.510602 7.305054 6.874139 5.060197 5.330577 2.380881 3.059137 2.349699 1.516466 2.542716 3.501893 4.028361 1.550428 2.592289 3.375832 0.000000 3.394720 2.957944 4.475196 4.990098 5.618948 4.486765 3.581007 2.639187 2.589494 4.922967 5.026229 5.597908 6.292406 6.351965 4.877705 4.421839 2.214894 2.805454 3.391566 1.094309 3.328412 2.588833 3.818430 3.255741 3.768217 4.313331 2.282328 0.000000 5.092404 5.366805 6.795536 6.939154 6.857717 5.341520 5.301103 4.795357 5.520460 7.585876 7.057046 7.714635 7.440895 7.416539 5.145307 5.025971 3.098741 2.232594 3.332472 3.053906 1.101011 2.407705 2.998138 2.213892 4.258933 3.746646 2.716471 3.338134 0.000000 4.958126 5.674484 6.929464 6.730621 6.314407 4.795774 5.114361 5.266503 6.046706 7.858678 7.153565 7.494499 6.900734 6.678241 4.271583 4.582302 3.171891 2.218175 2.864750 3.798705 1.100425 2.942643 2.360165 2.193944 3.893991 2.735773 3.491710 4.410435 1.772209 0.000000 5.181733 5.999199 7.363430 7.010611 6.962020 5.577932 4.836715 5.924193 5.982632 8.103688 7.922319 7.482294 7.822433 7.156159 5.041352 5.789323 3.283398 3.450531 2.258443 3.358262 2.236064 4.278651 4.003371 1.100485 2.690285 2.678753 2.244081 4.264854 2.744658 2.462741 0.000000 4.641260 5.056343 6.466278 6.339051 6.844356 5.687736 4.108631 5.185273 4.590365 6.910023 7.250482 6.617863 7.792411 7.158800 5.557688 6.038608 3.073326 4.024412 2.721348 2.225173 3.512965 4.539053 4.917510 2.198712 2.502159 3.760896 1.106904 3.002363 3.754128 4.349858 2.543933 0.000000 5.116398 5.223829 6.752187 6.928807 7.338106 6.009784 4.945612 4.974351 4.863882 7.258734 7.342333 7.433367 8.132831 7.846653 5.966277 6.038281 3.219526 3.544490 3.354948 2.175116 2.823043 3.738658 4.583835 2.234593 3.682874 4.308354 1.102147 2.492803 2.544876 3.773671 2.714759 1.774194 0.000000 C13H20 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 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; 1.7893127 0.4876021 0.4504900 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.695725429716 -506.695725430 1 0.7448 5.003929691742e+02 -2.841855288117e+03 9.989316085202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043678 LenY= 3220956212 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. 0.7448 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.99D+02 6.54D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.66D+01 6.81D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.62D-01 1.13D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 8.79D-03 1.38D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 8.59D-05 8.50D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 7.72D-07 8.05D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 6.30D-09 5.74D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 45 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 4.67D-11 4.93D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 5 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 3.55D-13 4.38D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 2.60D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.183 8.418 126.792 3.215 0.232 115.254 193.898 8.020 144.879 5.793 0.362 138.688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.00280 -0.09185 0.03157 -0.20728 0.03665 -0.06274 -0.02078 0.00087 0.00075 -0.00028 -0.00355 0.00554 -0.00465 -0.00041 0.00045 0.00088 -0.30150 0.06973 0.01041 0.20745 -0.03393 -0.00027 0.00158 -0.01524 -0.00076 -0.00044 -0.04973 -0.00845 0.00022 -0.00067 0.00008 0.01723 0.00599 1.57662 -51.62570 17.74513 -116.50860 20.59814 -35.26620 -46.44042 1.94948 1.67818 -0.62632 -7.94179 12.39088 -10.40178 -0.92465 0.99872 1.96771 -169.47033 39.19701 5.85187 116.60732 -19.06961 -0.60364 3.53005 -8.56531 -1.68969 -0.98966 -27.95553 -18.89543 0.48354 -1.50079 0.17978 38.51062 13.39251 0.56258 -18.42133 6.33190 -41.57317 7.34993 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-11.8543 4.5649 0.5358 0.5591 -564.4928 -520.3366 -176.5356 0.0143 7.1524 6.3061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -506.6957254 0.744835 0. 0.173389 1.33E-9 8.66E-7 0.2974759 0.3093358 -506.3863896 -506.3854454 -506.436145 -0.4275938,-0.1490058,0.5765996,-0.2034578,0.2817324,0.4589927 C01 [X(C13H20)] 0.0445284 -0.1371583 0.0346319 -1.1757998 -0.0597417 0.0292535 0.1284931 -0.0185268 -0.0008476 -0.4470927 -0.0482622 -0.0180655 0.1943942 0.0207997 0.0401876 0.0224924 0.0432105 0.0506273 0.2052204 0.0355143 0.15744 0.1043223 -0.0206717 -0.022075 -0.1462997 0.058659 -0.0418166 -0.0835225 -0.0437098 0.0636195 0.2724398 -0.0452343 0.0698837 0.0306739 0.0724067 -0.0145361 -0.3169226 -0.0390452 0.0758693 0.086986 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