Gaussian 16 GINC-N7012 ZW519 ABO_J-TS ES64L-G16RevC.02 4-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5355,-.0836,-.3695;-3.58,-1.5312,-.2216;-2.0961,-1.4437,-.9658;-.9372,.5475,-.9929;-.9702,-.2391,.5255;-2.2894,-1.4263,-2.0181;-1.3954,-2.2264,-.7625;-3.2957,-.8181,.9978;-4.1202,-.5785,1.6365;-2.5519,-1.2266,1.6496;-4.5257,-.4104,-.9436;-5.5721,-.4121,-.7203;-4.4032,-.5654,-1.9952;-3.9976,-2.5163,-.2149;-2.8567,.2307,-.0088;-3.8699,.9285,-.4014;-3.8047,1.7174,-1.1213;-5.6238,3.317,1.8658;-5.7835,.6133,1.2128;-7.1174,.9867,1.97;-6.778,1.5029,3.4273;-4.1945,2.0716,2.9614;-4.9383,4.1376,1.8234;-6.5305,3.6917,1.4386;-5.9675,.4453,.1722;-5.33,-.2645,1.6237;-7.7891,.1543,2.0018;-7.575,1.7953,1.4394;-7.6431,1.9365,3.8839;-6.4186,.7167,4.0579;-3.7648,1.304,3.5705;-3.4588,2.8484,2.9473;-4.8863,1.8261,1.4687;-5.6634,2.5235,3.1823; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9736408.1.houk_pod_xgold.q/Gau-15024.inp" -scrdir="/work/9736408.1.houk_pod_xgold.q/" nproc=12 mem=24GB chk=ABO_J-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=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=20,19=11,26=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=20,19=11,26=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 ABO_J-TS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 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 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -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 -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 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 9 11 11 11 12 15 16 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 3 4 5 15 3 8 11 14 6 7 9 10 15 26 12 13 16 25 16 17 23 24 33 34 20 25 26 33 21 27 28 29 30 34 31 32 33 34 1.5873 1.07 1.07 1.4051 1.6624 1.4409 1.6345 1.07 1.07 1.07 1.07 1.07 1.5186 1.2501 1.07 1.07 1.5864 1.2993 1.2914 1.07 1.07 1.07 1.7101 1.5377 1.5787 1.07 1.07 1.5301 1.5829 1.07 1.07 1.07 1.07 1.531 1.07 1.07 1.6635 1.5526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 8 2 2 2 12 12 13 11 1 1 8 11 11 15 23 23 23 24 24 33 20 20 20 25 25 26 19 19 19 21 21 27 20 20 20 29 29 30 31 31 31 32 32 33 12 9 18 18 19 18 18 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 11 11 11 11 11 11 12 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 26 33 33 33 34 34 34 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 26 12 13 16 13 16 16 25 8 16 16 15 17 17 24 33 34 33 34 34 25 26 33 26 33 33 21 27 28 27 28 28 29 30 34 30 34 34 32 33 34 33 34 34 19 19 19 22 22 21 22 22 118.9493 112.1042 87.4819 106.1179 122.9133 108.3325 100.1785 106.4161 113.5543 98.5496 121.8274 114.0915 101.0771 114.7899 108.91 106.2525 117.4523 108.4859 117.6371 117.6238 80.6682 104.9233 117.6334 117.8048 142.739 118.2008 105.5869 100.8695 108.4697 109.5258 114.2536 116.102 106.7099 141.3128 110.3546 88.4058 114.68 123.7174 104.9785 112.5269 116.4965 125.3138 120.0446 76.1123 110.9936 111.5851 103.1649 108.5186 112.8263 109.723 109.7266 111.1387 107.5899 111.1638 107.5646 109.5247 110.5864 112.0219 103.075 108.5306 112.7566 109.8513 104.6049 124.8844 120.5166 112.4152 116.1747 77.1245 135.9942 128.3306 118.4907 80.9265 120.7269 119.9846 90.2315 121.1646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 10 15 2 2 9 9 10 10 8 2 13 16 2 2 12 12 13 13 11 1 1 8 8 23 23 24 24 34 34 23 23 24 24 33 33 25 25 25 26 26 26 33 33 33 20 26 33 20 25 33 20 20 25 25 26 26 19 19 19 27 27 27 28 28 28 20 20 29 29 30 30 31 31 32 32 34 34 31 31 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 11 11 11 11 11 11 11 11 11 12 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 15 15 15 15 15 15 26 12 12 12 16 16 16 16 16 16 25 16 16 16 16 33 33 33 33 33 33 34 34 34 34 34 34 20 20 20 20 20 20 20 20 20 25 25 25 26 26 26 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 33 33 33 33 33 33 34 34 34 34 34 34 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 26 26 26 1 16 1 16 1 16 19 25 25 25 15 17 15 17 15 17 19 11 17 11 17 19 22 19 22 19 22 21 22 21 22 21 22 21 27 28 21 27 28 21 27 28 12 12 12 9 9 9 18 22 18 22 18 22 29 30 34 29 30 34 29 30 34 18 22 18 22 18 22 18 19 18 19 18 19 18 21 18 21 18 21 -144.3719 -30.5089 91.3209 91.081 -155.056 -33.2262 -17.6998 96.1631 -142.0071 63.1474 -99.7704 -173.5766 23.5056 -49.324 147.7582 -28.9072 -149.0469 89.3772 73.2361 -46.9036 -168.4795 -160.4182 79.4421 -42.1338 170.9982 -61.9807 54.6052 62.4957 -170.4833 -53.8974 -62.8946 64.1264 -179.2877 170.1651 48.6463 -70.5508 -86.5032 151.9779 32.7809 44.1437 -77.3752 163.4277 -34.0441 -166.9817 59.8277 -84.1813 84.5249 159.4217 -31.872 32.2138 -159.0799 -63.4005 98.5174 -141.4464 -16.1395 13.7665 140.5181 139.1223 -94.126 -98.9771 27.7746 -63.1314 102.3678 -16.5539 -60.1699 -179.0916 -167.9821 71.8828 -38.4346 -158.5697 78.7525 -41.3826 169.0007 -64.1438 40.5423 167.3979 -82.4743 44.3812 -168.9426 67.7002 -52.199 69.8815 -53.4756 -173.3749 -47.8454 -171.2025 68.8982 -138.4011 -15.4386 106.3729 -152.0228 85.3726 -38.3177 -22.5096 74.0287 97.3348 -166.1269 -141.5359 -44.9976 169.0035 -69.7896 48.2442 -67.654 53.5528 171.5866 52.2441 173.4509 -68.5153 30.4315 -80.3254 -88.8349 160.4082 149.9766 39.2197 159.0914 41.2499 -72.5857 169.5728 40.6917 -77.1498 -168.8393 -42.9299 63.1467 -170.9439 -45.7277 80.1817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 310 A 296 A 490 310 931.2231277102 34 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 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.38712 0.00056 0.00214 0.00354 0.00460 0.00554 0.00957 0.01039 0.01481 0.01928 0.02093 0.02188 0.02326 0.02420 0.02523 0.02871 0.03057 0.03096 0.03267 0.03563 0.03658 0.03806 0.03904 0.03961 0.04024 0.04114 0.04336 0.04379 0.04469 0.04618 0.04639 0.04766 0.04813 0.04857 0.05110 0.05171 0.05396 0.05812 0.05907 0.05968 0.06091 0.06334 0.06741 0.06904 0.07252 0.07417 0.07943 0.08207 0.08539 0.08841 0.09315 0.09352 0.09732 0.10662 0.11047 0.11970 0.12672 0.17866 0.18321 0.18486 0.18856 0.19914 0.20760 0.21251 0.22482 0.23859 0.24143 0.24883 0.25755 0.26292 0.27490 0.28764 0.30108 0.30946 0.31254 0.32163 0.33131 0.33642 0.33694 0.33737 0.33793 0.33816 0.33915 0.33984 0.34003 0.34108 0.34152 0.34188 0.34328 0.34447 0.34498 0.35003 0.35367 0.35496 0.36158 0.37905 A25 R19 A32 D62 A69 1 0.44027 -0.26799 0.26148 0.24792 0.23509 D93 D90 R14 D89 D88 1 2 0.00001013 0.00000000 0.00000018 0.00000018 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 R38 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 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1.85176 1.96984 1.90948 1.97111 1.90738 1.85391 1.94835 1.93655 1.85754 1.86504 1.95484 1.90216 1.96810 2.04891 2.05565 2.01782 2.05914 1.19844 2.06119 1.34248 2.05960 1.67169 2.06311 2.09480 1.70071 2.09131 -2.21583 -0.09970 1.99236 1.94904 -2.21801 -0.12595 -0.13475 1.98139 -2.20974 0.78003 -1.19853 2.84158 0.86302 -1.27052 3.03410 -0.53501 -2.64979 1.55648 1.27128 -0.84349 -2.92041 -2.74180 1.42661 -0.65031 3.02001 -1.07854 0.95894 1.04376 -3.05479 -1.01731 -1.11290 1.07173 3.10921 -3.13336 1.04146 -1.01722 -1.30624 2.86858 0.80990 0.89218 -1.21618 3.00832 -2.05262 1.99694 -0.24424 -1.11590 0.91230 3.12719 -1.12779 0.92898 2.95717 1.92552 1.53636 -2.56909 -0.40831 -0.23920 2.06421 1.82046 -2.15932 -2.33730 -0.03390 1.09010 1.50843 -0.78518 -0.43063 -2.72423 -2.83097 1.24795 -0.43434 -2.63860 1.51332 -0.69093 2.81436 -1.18415 0.36634 2.65102 -1.57963 0.70505 -2.66517 1.45055 -0.60949 1.54338 -0.62408 -2.68412 -0.53789 -2.70535 1.51780 1.97584 -2.17705 -0.12566 2.53361 0.41207 -1.66825 -0.67947 1.31897 1.45095 -2.83381 -2.79998 -0.80155 2.66795 -1.53697 0.53009 -1.44857 0.62970 2.69676 0.61087 2.68914 -1.52699 0.72614 -1.37257 -1.40762 2.77685 2.81567 0.71695 2.63221 0.43051 -1.25933 2.82215 0.69191 -1.50979 -2.63622 -0.34923 1.18930 -2.80689 -0.70514 1.58186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000034 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.858912e-12 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 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 9 11 11 11 12 15 16 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 3 4 5 15 3 8 11 14 6 7 9 10 15 26 12 13 16 25 16 17 23 24 33 34 20 25 26 33 21 27 28 29 30 34 31 32 33 34 1.5835 1.0996 1.1015 1.5197 1.5614 1.5368 1.5547 1.1021 1.1016 1.101 1.0993 1.1008 1.528 3.0057 1.1058 1.1014 1.5348 2.444 1.4139 1.0959 1.1002 1.0964 1.5125 1.4939 1.5411 1.099 1.1009 1.5221 1.5463 1.1009 1.1015 1.101 1.1011 1.5089 1.0965 1.1013 1.5113 1.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 8 2 2 2 12 12 13 11 1 1 8 11 11 15 23 23 23 24 24 33 20 20 20 25 25 26 19 19 19 21 21 27 20 20 20 29 29 30 31 31 31 32 32 33 12 9 18 18 19 18 18 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 11 11 11 11 11 11 12 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 26 33 33 33 34 34 34 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 26 12 13 16 13 16 16 25 8 16 16 15 17 17 24 33 34 33 34 34 25 26 33 26 33 33 21 27 28 27 28 28 29 30 34 30 34 34 32 33 34 33 34 34 19 19 19 22 22 21 22 22 112.0063 111.3435 97.7438 108.2497 113.4673 113.8232 100.4124 110.882 113.0803 98.6262 117.8129 114.427 104.8445 111.6777 111.376 111.7959 109.967 107.2345 113.4663 114.0182 91.6319 108.6956 114.8605 113.5289 112.8467 110.611 113.972 99.2732 107.1518 114.9889 110.9319 112.3252 102.9704 110.423 106.489 105.5201 116.3274 117.3169 112.5453 115.2536 117.3139 118.2769 118.3482 68.5603 111.0901 111.8808 108.2822 106.4929 110.7979 108.276 106.0981 112.8633 109.4049 112.9364 109.2851 106.2212 111.632 110.9559 106.4294 106.8591 112.004 108.9859 112.764 117.3937 117.7798 115.6128 117.9802 68.6657 118.097 76.9177 118.0065 95.7806 118.2074 120.0231 97.4437 119.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 10 15 2 2 9 9 10 10 8 2 13 16 2 2 12 12 13 13 11 1 1 8 8 23 23 24 24 34 34 23 23 24 24 33 33 25 25 25 26 26 26 33 33 33 20 26 33 20 25 33 20 20 25 25 26 26 19 19 19 27 27 27 28 28 28 20 20 29 29 30 30 31 31 32 32 34 34 31 31 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 11 11 11 11 11 11 11 11 11 12 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 15 15 15 15 15 15 26 12 12 12 16 16 16 16 16 16 25 16 16 16 16 33 33 33 33 33 33 34 34 34 34 34 34 20 20 20 20 20 20 20 20 20 25 25 25 26 26 26 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 33 33 33 33 33 33 34 34 34 34 34 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 26 26 26 1 16 1 16 1 16 19 25 25 25 15 17 15 17 15 17 19 11 17 11 17 19 22 19 22 19 22 21 22 21 22 21 22 21 27 28 21 27 28 21 27 28 12 12 12 9 9 9 18 22 18 22 18 22 29 30 34 29 30 34 29 30 34 18 22 18 22 18 22 18 19 18 19 18 19 18 21 18 21 18 -126.9579 -5.7122 114.1536 111.6719 -127.0824 -7.2166 -7.7204 113.5253 -126.6089 44.6924 -68.6709 162.8105 49.4472 -72.7954 173.8413 -30.6536 -151.8216 89.1798 72.8392 -48.3287 -167.3273 -157.0936 81.7385 -37.2601 173.0341 -61.7956 54.9433 59.8033 -175.0264 -58.2875 -63.7646 61.4057 178.1446 -179.5286 59.6714 -58.2825 -74.8423 164.3577 46.4038 51.1178 -69.6821 172.364 -117.6067 114.4164 -13.9938 -63.9364 52.2708 179.175 -64.6177 53.2264 169.4336 110.325 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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 1 Grimme-D2 -0.0295523227 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 0 168.14979999999997 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using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 34 MxSgA2= 34. 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.1530 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.98D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.04D+01 1.52D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.55D+00 2.63D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.99D-02 3.11D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 6.97D-04 2.95D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 7.18D-06 1.96D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 6.49D-08 1.73D-05. 55 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 4.96D-10 1.47D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.58D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 3.04D-14 1.10D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 3.00D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 777 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.67 Bohr**3. 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0.5719 0.0454 -0.5625 0.7851 0.2592 0.1125 -0.2378 0.9648 -0.018 0.0078 0.0102 -2.418 1.047 1.37 -0.863 0.374 0.489 -0.807 0.349 0.457 3 C 13 0.7293 -0.6514 -0.2092 0.5713 0.748 -0.3377 0.3765 0.1267 0.9177 -0.0023 9.0E-4 0.0014 -1.217 0.456 0.761 -0.434 0.163 0.272 -0.406 0.152 0.254 4 H 1 0.6488 -0.5986 0.4699 0.5206 0.7995 0.2997 -0.5551 0.0502 0.8303 -0.0032 0.0014 0.0018 -1.699 0.737 0.962 -0.606 0.263 0.343 -0.567 0.246 0.321 5 H 1 0.8108 0.4426 -0.383 0.4291 -0.0045 0.9032 -0.398 0.8967 0.1936 -0.0031 0.0011 0.0019 -1.634 0.598 1.037 -0.583 0.213 0.37 -0.545 0.199 0.346 6 H 1 0.8284 0.0825 0.554 0.2931 0.779 -0.5543 -0.4773 0.6216 0.6212 -0.0025 8.0E-4 0.0018 -1.354 0.415 0.94 -0.483 0.148 0.335 -0.452 0.138 0.314 7 H 1 -0.665 -0.2043 0.7184 0.653 -0.6259 0.4264 0.3625 0.7527 0.5496 -0.0043 0.0013 0.003 -0.573 0.171 0.402 -0.204 0.061 0.143 -0.191 0.057 0.134 8 C 13 -0.1528 0.5827 0.7982 0.9868 0.0459 0.1554 0.0539 0.8114 -0.582 -0.0022 7.0E-4 0.0015 -1.171 0.372 0.799 -0.418 0.133 0.285 -0.391 0.124 0.266 9 H 1 -0.0527 0.1188 0.9915 0.8479 0.5299 -0.0184 -0.5276 0.8397 -0.1287 -0.0027 9.0E-4 0.0018 -1.438 0.471 0.967 -0.513 0.168 0.345 -0.48 0.157 0.322 10 H 1 -0.1592 0.8722 -0.4626 -0.6256 0.2734 0.7307 0.7637 0.4057 0.5021 -0.015 0.0062 0.0088 -2.01 0.829 1.181 -0.717 0.296 0.421 -0.671 0.277 0.394 11 C 13 0.8377 -0.486 0.2493 0.5461 0.7373 -0.3977 0.0095 0.4693 0.883 -0.0018 -1.0E-4 0.0019 -0.952 -0.08 1.032 -0.34 -0.029 0.368 -0.318 -0.027 0.344 12 H 1 0.1794 0.7349 -0.654 0.9677 -0.2514 -0.017 0.177 0.6298 0.7563 -0.003 7.0E-4 0.0022 -1.586 0.391 1.195 -0.566 0.139 0.426 -0.529 0.13 0.399 13 H 1 0.2066 0.8606 0.4655 0.799 -0.423 0.4274 -0.5647 -0.2836 0.775 -0.0015 5.0E-4 0.001 -0.808 0.273 0.535 -0.288 0.097 0.191 -0.27 0.091 0.179 14 H 1 0.5494 0.8168 -0.1758 -0.3668 0.4249 0.8276 0.7507 -0.3902 0.533 -0.2217 0.105 0.1167 -29.751 14.091 15.661 -10.616 5.028 5.588 -9.924 4.7 5.224 15 C 13 0.3616 -0.366 0.8575 0.0698 0.9278 0.3666 0.9297 0.0727 -0.361 -0.0581 -0.0479 0.106 -7.8 -6.425 14.226 -2.783 -2.293 5.076 -2.602 -2.143 4.745 16 C 13 -0.3101 0.8013 -0.5116 0.9296 0.3683 0.0134 -0.1992 0.4715 0.8591 -0.005 -0.001 0.006 -2.659 -0.519 3.178 -0.949 -0.185 1.134 -0.887 -0.173 1.06 17 H 1 0.9686 -0.1424 0.2039 0.1064 0.9783 0.1778 -0.2248 -0.1505 0.9627 -0.0118 8.0E-4 0.011 -1.58 0.109 1.47 -0.564 0.039 0.525 -0.527 0.037 0.49 18 C 13 -0.3791 0.8657 0.3269 0.4629 -0.1285 0.8771 0.8013 0.4838 -0.352 -0.0056 0.0018 0.0039 -0.758 0.235 0.523 -0.27 0.084 0.187 -0.253 0.078 0.174 19 C 13 0.7779 -0.6209 0.0968 0.2706 0.47 0.8401 0.5671 0.6274 -0.5337 -0.0212 -0.0078 0.029 -2.841 -1.052 3.893 -1.014 -0.375 1.389 -0.947 -0.351 1.299 20 C 13 -0.4653 -0.0816 0.8814 0.8598 -0.2784 0.4281 0.2104 0.957 0.1997 -0.0068 -0.0045 0.0113 -0.919 -0.599 1.517 -0.328 -0.214 0.541 -0.306 -0.2 0.506 21 C 13 -0.3449 0.2312 0.9097 -0.0826 0.9579 -0.2748 0.935 0.17 0.3113 -0.0085 0.0012 0.0073 -1.138 0.159 0.979 -0.406 0.057 0.349 -0.38 0.053 0.326 22 C 13 0.7665 0.6302 0.124 -0.441 0.6568 -0.6117 -0.4669 0.4141 0.7813 -0.0071 -0.001 0.0081 -3.788 -0.527 4.315 -1.352 -0.188 1.54 -1.264 -0.176 1.439 23 H 1 0.9704 -0.1511 0.1886 0.1021 0.9637 0.2467 -0.219 -0.2202 0.9506 -0.0045 -8.0E-4 0.0053 -2.424 -0.41 2.835 -0.865 -0.146 1.012 -0.809 -0.137 0.946 24 H 1 0.2307 0.9436 -0.2377 0.6998 0.0088 0.7142 0.676 -0.3311 -0.6583 -0.0037 4.0E-4 0.0033 -1.997 0.234 1.763 -0.713 0.084 0.629 -0.666 0.078 0.588 25 H 1 -0.0507 0.7849 0.6176 0.6558 -0.4402 0.6133 0.7532 0.4361 -0.4924 -0.0035 0.0011 0.0024 -1.894 0.607 1.287 -0.676 0.216 0.459 -0.632 0.202 0.429 26 H 1 0.8956 -0.3235 0.3053 -0.2612 0.1731 0.9496 0.36 0.9303 -0.0705 -0.0022 -2.0E-4 0.0024 -1.181 -0.098 1.278 -0.421 -0.035 0.456 -0.394 -0.033 0.426 27 H 1 0.8687 -0.4935 -0.0434 0.3751 0.598 0.7083 -0.3236 -0.6315 0.7046 -0.0041 0.0 0.004 -2.169 0.026 2.143 -0.774 0.009 0.765 -0.724 0.009 0.715 28 H 1 0.8748 0.4841 -0.0201 0.084 -0.1107 0.9903 -0.4771 0.868 0.1375 -0.0036 -0.0031 0.0067 -1.901 -1.648 3.55 -0.678 -0.588 1.267 -0.634 -0.55 1.184 29 H 1 0.9814 -0.1843 -0.0538 -0.0785 -0.6409 0.7636 0.1752 0.7452 0.6435 -0.0036 -0.0025 0.0061 -1.908 -1.337 3.245 -0.681 -0.477 1.158 -0.636 -0.446 1.082 30 H 1 -0.5297 -0.1907 0.8264 0.0657 0.9622 0.2642 0.8456 -0.1942 0.4972 -0.0045 -8.0E-4 0.0053 -2.396 -0.422 2.818 -0.855 -0.151 1.006 -0.799 -0.141 0.94 31 H 1 0.5926 0.756 -0.2779 0.2963 0.1162 0.948 0.749 -0.6441 -0.1552 -0.0072 -0.001 0.0081 -3.822 -0.525 4.347 -1.364 -0.187 1.551 -1.275 -0.175 1.45 32 H 1 0.7978 -0.3619 -0.4822 0.3846 -0.3104 0.8693 0.4643 0.879 0.1084 -0.2872 0.127 0.1602 -38.538 17.036 21.503 -13.751 6.079 7.673 -12.855 5.683 7.172 33 C 13 -1.26882189e+00 -3.15324115e-01 -1.83859307e-01 2.40984017e+02 5.00861623e+00 1.32300400e+02 2.18362642e+00 -1.64339537e+00 1.23714490e+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 31 32 33 34 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 0.025216092 -0.019632373 -0.016108332 -0.002157280 -0.008333137 -0.052086187 -0.021273649 0.007531500 0.018635711 0.001239475 0.010954153 -0.021174663 0.017229596 -0.010690193 0.013048489 0.002918435 0.006535736 -0.021240398 0.005171127 -0.022696477 0.007693707 0.017229607 -0.005130020 0.010971376 0.012902394 0.000068013 0.000657240 0.022429677 -0.008093641 0.004972525 0.015184006 -0.013546602 0.018372550 -0.016452394 -0.027844534 -0.010611109 0.005695164 0.008259392 -0.022461013 -0.008633708 -0.022899973 -0.002327436 0.053553363 0.044010440 0.109633230 -0.046644305 0.006971063 -0.074763931 0.005458201 0.012794006 -0.012655245 -0.002681884 -0.057501130 0.011712874 -0.054013731 0.067177072 0.062878819 0.027707127 -0.017580334 0.022527159 0.024515005 0.012738614 -0.055206507 -0.049733456 -0.019310704 -0.027157557 0.020727995 0.008918710 0.002473814 -0.022069018 -0.004212066 -0.013264194 -0.016652405 0.013841242 0.007212658 -0.021001791 -0.005515176 0.005939637 -0.018672515 -0.016574164 -0.001589820 -0.012339528 0.012144341 -0.010261697 -0.016914996 0.010032834 0.009100696 0.007075523 -0.016865751 0.011957110 0.000240750 -0.027111864 0.007400503 0.009058122 0.020541411 -0.005320813 -0.010427030 0.058952011 0.070219521 0.046116031 0.002067596 -0.049178717 0.109633230 0.027811813 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2327 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 5.59D+01 1.45D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.38D+00 2.31D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 5.19D-02 3.62D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 6.98D-04 1.99D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 6.75D-06 1.91D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.93D-08 1.57D-05. 54 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 4.51D-10 1.67D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.64D-14 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 9.33D-15 Solved reduced A of dimension 776 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3739 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.61D+02 9.79D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.61D+01 1.38D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.00D+00 2.31D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.62D-02 2.98D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 6.01D-04 1.71D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.59D-06 1.81D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-08 1.79D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.27D-10 1.21D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.37D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.90D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4200 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.27D+02 8.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.86D+01 1.08D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.65D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.88D-02 2.61D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 5.00D-04 1.86D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.79D-06 1.97D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.96D-08 1.42D-05. 54 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.84D-10 1.41D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.09D-12 9.33D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.66D-14 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4302 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.07D+02 7.21D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.41D+01 1.07D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.41D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-02 2.62D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-04 1.72D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.36D-06 2.04D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.83D-08 1.27D-05. 54 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.87D-10 1.34D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D-12 9.23D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.66D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.02D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4519 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.98D+02 6.66D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.16D+01 1.09D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.29D+00 2.26D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.13D-02 2.54D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.02D-04 1.63D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.96D-06 1.79D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.61D-08 1.36D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.88D-10 1.25D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.17D-12 9.96D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.68D-14 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5268 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.99D+02 6.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.03D+01 1.12D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.25D+00 2.22D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-02 2.17D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.68D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.72D-06 1.47D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.52D-08 1.29D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.88D-10 1.21D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.13D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.72D-14 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6116 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D+02 6.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D+01 1.00D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.19D+00 2.02D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.67D-02 2.09D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.16D-04 1.48D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-06 1.28D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.23D-08 1.23D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.60D-10 9.28D-07. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.91D-12 7.85D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.61D-14 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6300 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D+02 6.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.75D+01 9.64D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.14D+00 1.93D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.46D-02 1.98D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.88D-04 1.36D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.13D-06 1.37D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.94D-08 1.14D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.34D-10 8.90D-07. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.72D-12 7.40D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.45D-14 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6627 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.07D+02 6.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.66D+01 9.17D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.10D+00 1.83D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.29D-02 1.83D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.65D-04 1.15D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.89D-06 1.37D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.67D-08 1.08D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.11D-10 9.39D-07. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.57D-12 7.95D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.30D-14 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7149 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.09D+02 6.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D+01 7.78D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.07D+00 1.69D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.24D-02 1.52D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.63D-04 1.29D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.84D-06 1.33D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.57D-08 1.02D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.00D-10 9.27D-07. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.49D-12 8.17D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.22D-14 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7052 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.10D+02 6.82D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.54D+01 7.88D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.08D+00 1.72D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D-02 1.62D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.77D-04 1.36D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.03D-06 1.37D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.74D-08 1.13D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.08D-10 9.09D-07. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.53D-12 8.45D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.26D-14 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6834 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D+02 7.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.61D+01 8.13D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.11D+00 1.80D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.42D-02 1.72D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.04D-04 1.35D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-06 1.38D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.14D-08 1.20D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.42D-10 8.97D-07. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.76D-12 7.23D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.44D-14 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6344 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.19D+02 7.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.73D+01 8.33D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.15D+00 1.98D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.52D-02 1.90D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.24D-04 1.19D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D-06 1.28D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-08 1.31D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.56D-10 1.02D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.81D-12 8.30D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.45D-14 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5852 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.22D+02 7.51D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D+01 8.14D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.15D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.60D-02 2.01D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.26D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.77D-06 1.32D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.45D-08 1.36D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.62D-10 1.00D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.84D-12 9.34D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.47D-14 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 770 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5490 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.24D+02 7.56D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.89D+01 8.08D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.18D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.63D-02 2.19D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.45D-04 1.27D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.76D-06 1.28D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.39D-08 1.35D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.57D-10 9.75D-07. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.83D-12 9.23D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.46D-14 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5199 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.27D+02 7.66D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.93D+01 8.04D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.18D+00 2.35D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.65D-02 2.36D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.50D-04 1.35D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.75D-06 1.29D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-08 1.29D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.57D-10 1.07D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.85D-12 8.29D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.46D-14 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5443 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.30D+02 7.98D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.86D+01 7.89D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.16D+00 2.33D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.53D-02 1.99D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-04 1.34D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.67D-06 1.28D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.22D-08 1.28D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.45D-10 1.02D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.75D-12 8.13D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.40D-14 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5172 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.91D+01 7.94D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.42D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.57D-02 2.18D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D-06 1.24D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D-08 1.19D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.07D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.73D-12 7.40D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.38D-14 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5093 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.98D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.42D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.24D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.41D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.66D-06 1.24D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D-08 1.20D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.44D-10 1.13D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.74D-12 7.30D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.38D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 770 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5085 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.24D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.14D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.73D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5083 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.26D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.64D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5086 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 8.00D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.14D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.76D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5090 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.32D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.24D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.14D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.77D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5085 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.77D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5086 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.77D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5085 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 8.00D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.26D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.78D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.53D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.636176942067 -544.691774219431 -0.055597277364 -544.753253868158 -0.061479648728 -544.765166388700 -0.011912520542 -544.767030782484 -0.001864393784 -544.768442450840 -0.001411668356 -544.768784465837 -0.000342014997 -544.768972593926 -0.000188128089 -544.769058796588 -0.000086202662 -544.769114799890 -0.000056003302 -544.769139269085 -0.000024469195 -544.769145111530 -0.000005842445 -544.769146427190 -0.000001315660 -544.769146783041 -0.000000355851 -544.769146867210 -0.000000084169 -544.769146886789 -0.000000019579 -544.769146890718 -0.000000003929 -544.769146891088 -0.000000000370 -544.769146891111 -0.000000000023 -544.769146891120 -0.000000000009 -544.769146891 20 0.5085 5.380514616780e+02 -3.104905631537e+03 1.098595177515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025250 LenY= 3220928709 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. 0.5085 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.26D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.78D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -544.7691469 0.508547 0. 0.070734 6.437E-9 5.219E-7 0.3049565 0.3169942 -544.4521527 -544.4512085 -544.5027429 C01 [X(C14H20)] -0.5208647 0.0698843 0.0132564 0.4477195 -0.2856129 -0.1080223 -0.0607591 0.1448357 -0.0605651 0.1600905 -0.1268692 0.0338643 0.075611 0.0183831 0.0408112 0.0638632 0.0562071 0.1518179 0.0627098 0.1181869 0.1521253 -0.0903512 0.0811059 0.0263731 0.0464205 0.0562139 -0.03721 0.0496801 -0.0661565 0.0367343 -0.0309242 -0.0314105 -0.016304 -0.1402994 -0.07255 -0.0153939 0.0033267 -0.0034014 0.0338385 -0.1156312 0.114498 -0.0190676 0.1600916 -0.073832 0.0329606 -0.044365 0.0213654 -0.0143003 0.0141487 -0.0144886 0.011844 -0.068119 -0.0391136 0.1265716 0.059082 0.0265449 -0.0825092 -0.0172525 0.0643739 0.0421744 0.1207176 -0.1031895 -0.1120477 0.0885592 -0.105979 -0.0442249 -0.0505824 0.005511 0.0300605 -0.2328125 0.2132932 0.0309813 0.1507632 -0.2991902 -0.0655451 -0.1237301 -0.070366 0.0678506 -0.0108234 0.0447488 0.0205455 0.042085 0.0325771 0.0171479 -0.0013706 0.1300945 -0.0136836 0.0832666 -0.1226162 0.0231074 -0.0029439 0.0228787 0.0337543 0.2727055 -0.145135 0.0074531 -0.0087901 0.0609578 -0.0639344 -0.0221078 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0.0273628 -0.0777503 0.0320201 0.1690947 -0.2592314 -0.1891679 -0.0309914 -0.0056775 -0.1256193 -0.3186263 0.3969623 0.213652 0.7577269 -1.0313443 -0.4979957 0.3518763 -0.4424605 -0.2101052 175.3629288|-43.3778781|169.1311838|-31.8856465|29.1371174|147.0047778 -0.000000254 -0.000000403 -0.000000421 -0.000000414 0.000000604 -0.000000630 -0.000000298 0.000000272 -0.000000562 -0.000000033 -0.000000535 -0.000000047 -0.000000430 -0.000000705 -0.000000722 -0.000000141 0.000000502 -0.000000247 -0.000000543 0.000000303 -0.000000913 -0.000000543 0.000000049 -0.000000924 -0.000000479 0.000000131 -0.000000972 -0.000000720 -0.000000147 -0.000001216 -0.000000024 0.000000592 -0.000000075 -0.000000091 0.000000801 -0.000000165 0.000000091 0.000000963 0.000000138 -0.000000535 0.000000975 -0.000000906 -0.000000269 -0.000000297 -0.000000426 0.000000001 0.000000035 0.000000029 0.000000219 -0.000000041 0.000000437 0.000000433 0.000000372 0.000000799 -0.000000054 -0.000000069 -0.000000181 0.000000083 -0.000000107 0.000000136 0.000000393 -0.000000320 0.000000692 0.000000495 -0.000000673 0.000000689 0.000000599 0.000000460 0.000001003 0.000000383 0.000000746 0.000000642 -0.000000340 0.000000159 -0.000000441 -0.000000146 -0.000000721 -0.000000076 -0.000000076 -0.000000306 -0.000000121 0.000000072 0.000000387 0.000000110 0.000000545 -0.000000083 0.000000913 0.000000414 -0.000000796 0.000000699 0.000000360 -0.000001091 0.000000608 0.000000592 -0.000000661 0.000000980 0.000000180 -0.000000196 0.000000282 0.000000530 -0.000000198 0.000000886 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4523,-.5116,.2219;-3.4709,-1.1404,-1.0981;-1.9378,-.8803,-1.2395;-.9005,.4393,.2452;-.8028,-1.2975,.6389;-1.7246,-.0707,-1.9555;-1.4356,-1.7863,-1.6126;-3.5301,-1.6754,.3413;-4.5546,-1.8194,.713;-2.9642,-2.6068,.4968;-4.2416,.1926,-.8833;-5.3255,.0024,-.7753;-4.1192,.9174,-1.7034;-3.8769,-1.7774,-1.9005;-2.8205,-.4335,.8786;-3.5391,.682,.3905;-3,1.633,.3134;-5.8213,2.5467,.8883;-5.8066,.3516,2.2838;-7.1503,.8837,2.8191;-6.8913,2.3458,3.2503;-4.3814,2.5054,2.6078;-5.2204,3.1834,.222;-6.7719,2.2426,.4345;-5.9635,-.4435,1.5415;-5.1902,-.0856,3.0845;-7.5633,.264,3.6299;-7.8977,.8699,2.01;-7.8066,2.9548,3.1907;-6.5438,2.3929,4.294;-4.1208,2.1533,3.613;-3.5956,3.1332,2.1592;-5.0405,1.5168,1.6739;-5.8031,2.8709,2.3464; Gaussian 16 GINC-N7012 ZW519 ABO_J-TS ES64L-G16RevC.02 96 C1[X(C14H20)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4523,-.5116,.2219;-3.4709,-1.1404,-1.0981;-1.9378,-.8803,-1.2395;-.9005,.4393,.2452;-.8028,-1.2975,.6389;-1.7246,-.0707,-1.9555;-1.4356,-1.7863,-1.6126;-3.5301,-1.6754,.3413;-4.5546,-1.8194,.713;-2.9642,-2.6068,.4968;-4.2416,.1926,-.8833;-5.3255,.0024,-.7753;-4.1192,.9174,-1.7034;-3.8769,-1.7774,-1.9005;-2.8205,-.4335,.8786;-3.5391,.682,.3905;-3,1.633,.3134;-5.8213,2.5467,.8883;-5.8066,.3516,2.2838;-7.1503,.8837,2.8191;-6.8913,2.3458,3.2503;-4.3814,2.5054,2.6078;-5.2204,3.1834,.222;-6.7719,2.2426,.4345;-5.9635,-.4435,1.5415;-5.1902,-.0856,3.0845;-7.5633,.264,3.6299;-7.8977,.8699,2.01;-7.8066,2.9548,3.1907;-6.5438,2.3929,4.294;-4.1208,2.1533,3.613;-3.5956,3.1332,2.1592;-5.0405,1.5168,1.6739;-5.8031,2.8709,2.3464; ABO_J-TS 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 34 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 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 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "ABO_J-TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 9 11 11 11 12 15 16 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 3 4 5 15 3 8 11 14 6 7 9 10 15 26 12 13 16 25 16 17 23 24 33 34 20 25 26 33 21 27 28 29 30 34 31 32 33 34 1.5835 1.0996 1.1015 1.5197 1.5614 1.5368 1.5547 1.1021 1.1016 1.101 1.0993 1.1008 1.528 3.0057 1.1058 1.1014 1.5348 2.444 1.4139 1.0959 1.1002 1.0964 1.5125 1.4939 1.5411 1.099 1.1009 1.5221 1.5463 1.1009 1.1015 1.101 1.1011 1.5089 1.0965 1.1013 1.5113 1.491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 8 2 2 2 12 12 13 11 1 1 8 11 11 15 23 23 23 24 24 33 20 20 20 25 25 26 19 19 19 21 21 27 20 20 20 29 29 30 31 31 31 32 32 33 12 9 18 18 19 18 18 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 11 11 11 11 11 11 12 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 26 33 33 33 34 34 34 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 26 12 13 16 13 16 16 25 8 16 16 15 17 17 24 33 34 33 34 34 25 26 33 26 33 33 21 27 28 27 28 28 29 30 34 30 34 34 32 33 34 33 34 34 19 19 19 22 22 21 22 22 112.0063 111.3435 97.7438 108.2497 113.4673 113.8232 100.4124 110.882 113.0803 98.6262 117.8129 114.427 104.8445 111.6777 111.376 111.7959 109.967 107.2345 113.4663 114.0182 91.6319 108.6956 114.8605 113.5289 112.8467 110.611 113.972 99.2732 107.1518 114.9889 110.9319 112.3252 102.9704 110.423 106.489 105.5201 116.3274 117.3169 112.5453 115.2536 117.3139 118.2769 118.3482 68.5603 111.0901 111.8808 108.2822 106.4929 110.7979 108.276 106.0981 112.8633 109.4049 112.9364 109.2851 106.2212 111.632 110.9559 106.4294 106.8591 112.004 108.9859 112.764 117.3937 117.7798 115.6128 117.9802 68.6657 118.097 76.9177 118.0065 95.7806 118.2074 120.0231 97.4437 119.823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 10 15 2 2 9 9 10 10 8 2 13 16 2 2 12 12 13 13 11 1 1 8 8 23 23 24 24 34 34 23 23 24 24 33 33 25 25 25 26 26 26 33 33 33 20 26 33 20 25 33 20 20 25 25 26 26 19 19 19 27 27 27 28 28 28 20 20 29 29 30 30 31 31 32 32 34 34 31 31 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 11 11 11 11 11 11 11 11 11 12 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 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-13.9938 -63.9364 52.2708 179.175 -64.6177 53.2264 169.4336 110.325 88.0269 -147.1983 -23.3949 -13.7049 118.2705 104.3047 -123.7199 -133.9177 -1.9422 62.4593 86.4264 -44.9874 -24.6733 -156.0871 -162.2029 71.5025 -24.8859 -151.1805 86.7071 -39.5875 161.2507 -67.8467 20.9895 151.8922 -90.5062 40.3965 -152.7033 83.1102 -34.9212 88.4291 -35.7575 -153.7888 -30.8186 -155.0052 86.9635 113.2067 -124.7364 -7.2004 145.1648 23.6097 -95.5839 -38.9305 75.5712 83.1334 -162.365 -160.427 -45.9254 152.8621 -88.0618 30.3719 -82.9969 36.0793 154.5129 35.0003 154.0764 -87.4899 41.6048 -78.6427 -80.6505 159.102 161.3259 41.0784 150.8145 24.6665 -72.1544 161.6976 39.6433 -86.5048 -151.0444 -20.0092 68.1419 -160.8229 -40.4013 90.6339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.38712 0.00056 0.00214 0.00354 0.00460 0.00554 0.00957 0.01039 0.01481 0.01928 0.02093 0.02188 0.02326 0.02420 0.02523 0.02871 0.03057 0.03096 0.03267 0.03563 0.03658 0.03806 0.03904 0.03961 0.04024 0.04114 0.04336 0.04379 0.04469 0.04618 0.04639 0.04766 0.04813 0.04857 0.05110 0.05171 0.05396 0.05812 0.05907 0.05968 0.06091 0.06334 0.06741 0.06904 0.07252 0.07417 0.07943 0.08207 0.08539 0.08841 0.09315 0.09352 0.09732 0.10662 0.11047 0.11970 0.12672 0.17866 0.18321 0.18486 0.18856 0.19914 0.20760 0.21251 0.22482 0.23859 0.24143 0.24883 0.25755 0.26292 0.27490 0.28764 0.30108 0.30946 0.31254 0.32163 0.33131 0.33642 0.33694 0.33737 0.33793 0.33816 0.33915 0.33984 0.34003 0.34108 0.34152 0.34188 0.34328 0.34447 0.34498 0.35003 0.35367 0.35496 0.36158 0.37905 A25 R19 A32 D62 A69 1 -0.44027 0.26799 -0.26148 -0.24792 -0.23509 D93 D90 R14 D89 D88 Angle between quadratic step and forces= 76.79 degrees. 1 2 0.00001701 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 R38 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 2.99247 2.07793 2.08150 2.87173 2.95066 2.90406 2.93796 2.08260 2.08175 2.08060 2.07729 2.08030 2.88743 5.67995 2.08959 2.08126 2.90037 4.61855 2.67182 2.07089 2.07901 2.07180 2.85822 2.82302 2.91233 2.07690 2.08047 2.87629 2.92204 2.08041 2.08161 2.08058 2.08073 2.85134 2.07199 2.08111 2.85588 2.81767 1.95488 1.94331 1.70595 1.88931 1.98038 1.98659 1.75253 1.93526 1.97362 1.72135 2.05622 1.99713 1.82988 1.94914 1.94388 1.95121 1.91929 1.87159 1.98036 1.98999 1.59928 1.89710 2.00469 1.98145 1.96955 1.93053 1.98919 1.73265 1.87015 2.00694 1.93613 1.96044 1.79717 1.92724 1.85858 1.84167 2.03030 2.04757 1.96429 2.01155 2.04751 2.06432 2.06557 1.19660 1.93889 1.95269 1.88988 1.85865 1.93379 1.88977 1.85176 1.96984 1.90948 1.97111 1.90738 1.85391 1.94835 1.93655 1.85754 1.86504 1.95484 1.90216 1.96810 2.04891 2.05565 2.01782 2.05914 1.19844 2.06118 1.34247 2.05960 1.67169 2.06311 2.09480 1.70071 2.09131 -2.21583 -0.09970 1.99236 1.94904 -2.21801 -0.12595 -0.13475 1.98139 -2.20974 0.78003 -1.19853 2.84158 0.86302 -1.27052 3.03410 -0.53501 -2.64979 1.55648 1.27128 -0.84349 -2.92041 -2.74180 1.42661 -0.65031 3.02001 -1.07854 0.95894 1.04376 -3.05479 -1.01731 -1.11290 1.07173 3.10921 -3.13337 1.04146 -1.01722 -1.30624 2.86858 0.80990 0.89217 -1.21618 3.00832 -2.05262 1.99694 -0.24424 -1.11590 0.91230 3.12719 -1.12779 0.92898 2.95717 1.92553 1.53636 -2.56910 -0.40832 -0.23920 2.06421 1.82046 -2.15932 -2.33730 -0.03390 1.09012 1.50843 -0.78518 -0.43063 -2.72423 -2.83097 1.24795 -0.43434 -2.63860 1.51332 -0.69093 2.81436 -1.18415 0.36634 2.65102 -1.57963 0.70505 -2.66518 1.45055 -0.60949 1.54338 -0.62409 -2.68412 -0.53789 -2.70535 1.51780 1.97583 -2.17706 -0.12567 2.53360 0.41207 -1.66825 -0.67946 1.31897 1.45095 -2.83380 -2.79998 -0.80155 2.66795 -1.53697 0.53009 -1.44857 0.62970 2.69676 0.61087 2.68914 -1.52699 0.72614 -1.37257 -1.40762 2.77685 2.81567 0.71695 2.63221 0.43051 -1.25933 2.82215 0.69191 -1.50979 -2.63622 -0.34923 1.18930 -2.80689 -0.70514 1.58186 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.07180 2.85822 2.82302 2.91233 2.07690 2.08047 2.87629 2.92204 2.08041 2.08161 2.08058 2.08073 2.85134 2.07199 2.08111 2.85588 2.81767 1.95488 1.94331 1.70595 1.88931 1.98038 1.98659 1.75253 1.93526 1.97362 1.72135 2.05622 1.99713 1.82988 1.94914 1.94388 1.95121 1.91929 1.87159 1.98036 1.98999 1.59928 1.89710 2.00469 1.98145 1.96956 1.93053 1.98919 1.73265 1.87015 2.00694 1.93613 1.96046 1.79717 1.92724 1.85858 1.84167 2.03030 2.04757 1.96429 2.01155 2.04751 2.06432 2.06557 1.19660 1.93889 1.95269 1.88988 1.85865 1.93379 1.88977 1.85176 1.96984 1.90948 1.97111 1.90738 1.85391 1.94835 1.93655 1.85754 1.86504 1.95484 1.90216 1.96810 2.04891 2.05565 2.01782 2.05914 1.19844 2.06120 1.34249 2.05960 1.67169 2.06311 2.09480 1.70071 2.09131 -2.21583 -0.09970 1.99236 1.94904 -2.21801 -0.12595 -0.13475 1.98139 -2.20974 0.78003 -1.19853 2.84158 0.86302 -1.27052 3.03410 -0.53501 -2.64979 1.55648 1.27128 -0.84350 -2.92041 -2.74180 1.42661 -0.65031 3.02001 -1.07854 0.95894 1.04376 -3.05479 -1.01731 -1.11290 1.07173 3.10921 -3.13337 1.04146 -1.01722 -1.30624 2.86858 0.80990 0.89217 -1.21618 3.00832 -2.05262 1.99695 -0.24423 -1.11590 0.91230 3.12719 -1.12779 0.92898 2.95718 1.92551 1.53637 -2.56908 -0.40831 -0.23920 2.06421 1.82046 -2.15932 -2.33730 -0.03390 1.09009 1.50843 -0.78518 -0.43063 -2.72423 -2.83097 1.24795 -0.43434 -2.63860 1.51332 -0.69093 2.81436 -1.18415 0.36634 2.65102 -1.57963 0.70505 -2.66517 1.45055 -0.60949 1.54338 -0.62408 -2.68412 -0.53789 -2.70535 1.51780 1.97585 -2.17705 -0.12565 2.53361 0.41208 -1.66825 -0.67947 1.31897 1.45095 -2.83381 -2.79998 -0.80155 2.66795 -1.53697 0.53009 -1.44857 0.62970 2.69676 0.61087 2.68914 -1.52699 0.72614 -1.37257 -1.40762 2.77685 2.81567 0.71695 2.63221 0.43051 -1.25933 2.82215 0.69191 -1.50979 -2.63622 -0.34923 1.18930 -2.80689 -0.70514 1.58186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.353125e-12 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 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 9 11 11 11 12 15 16 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 3 4 5 15 3 8 11 14 6 7 9 10 15 26 12 13 16 25 16 17 23 24 33 34 20 25 26 33 21 27 28 29 30 34 31 32 33 34 1.5835 1.0996 1.1015 1.5197 1.5614 1.5368 1.5547 1.1021 1.1016 1.101 1.0993 1.1008 1.528 3.0057 1.1058 1.1014 1.5348 2.444 1.4139 1.0959 1.1002 1.0964 1.5125 1.4939 1.5411 1.099 1.1009 1.5221 1.5463 1.1009 1.1015 1.101 1.1011 1.5089 1.0965 1.1013 1.5113 1.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 8 2 2 2 12 12 13 11 1 1 8 11 11 15 23 23 23 24 24 33 20 20 20 25 25 26 19 19 19 21 21 27 20 20 20 29 29 30 31 31 31 32 32 33 12 9 18 18 19 18 18 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 11 11 11 11 11 11 12 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 26 33 33 33 34 34 34 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 26 12 13 16 13 16 16 25 8 16 16 15 17 17 24 33 34 33 34 34 25 26 33 26 33 33 21 27 28 27 28 28 29 30 34 30 34 34 32 33 34 33 34 34 19 19 19 22 22 21 22 22 112.0063 111.3435 97.7438 108.2497 113.4673 113.8232 100.4124 110.882 113.0803 98.6262 117.8129 114.427 104.8445 111.6777 111.376 111.7959 109.967 107.2345 113.4663 114.0182 91.6319 108.6956 114.8605 113.5289 112.8467 110.611 113.972 99.2732 107.1518 114.9889 110.9319 112.3252 102.9704 110.423 106.489 105.5201 116.3274 117.3169 112.5453 115.2536 117.3139 118.2769 118.3482 68.5603 111.0901 111.8808 108.2822 106.4929 110.7979 108.276 106.0981 112.8633 109.4049 112.9364 109.2851 106.2212 111.632 110.9559 106.4294 106.8591 112.004 108.9859 112.764 117.3937 117.7798 115.6128 117.9802 68.6657 118.097 76.9177 118.0065 95.7806 118.2074 120.0231 97.4437 119.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 10 15 2 2 9 9 10 10 8 2 13 16 2 2 12 12 13 13 11 1 1 8 8 23 23 24 24 34 34 23 23 24 24 33 33 25 25 25 26 26 26 33 33 33 20 26 33 20 25 33 20 20 25 25 26 26 19 19 19 27 27 27 28 28 28 20 20 29 29 30 30 31 31 32 32 34 34 31 31 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 11 11 11 11 11 11 11 11 11 12 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 15 15 15 15 15 15 26 12 12 12 16 16 16 16 16 16 25 16 16 16 16 33 33 33 33 33 33 34 34 34 34 34 34 20 20 20 20 20 20 20 20 20 25 25 25 26 26 26 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 33 33 33 33 33 33 34 34 34 34 34 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 26 26 26 1 16 1 16 1 16 19 25 25 25 15 17 15 17 15 17 19 11 17 11 17 19 22 19 22 19 22 21 22 21 22 21 22 21 27 28 21 27 28 21 27 28 12 12 12 9 9 9 18 22 18 22 18 22 29 30 34 29 30 34 29 30 34 18 22 18 22 18 22 18 19 18 19 18 19 18 21 18 21 18 -126.9579 -5.7122 114.1536 111.6719 -127.0824 -7.2166 -7.7204 113.5253 -126.6089 44.6924 -68.6709 162.8105 49.4472 -72.7954 173.8413 -30.6536 -151.8216 89.1798 72.8392 -48.3287 -167.3273 -157.0936 81.7385 -37.2601 173.0341 -61.7956 54.9433 59.8033 -175.0264 -58.2875 -63.7646 61.4057 178.1446 -179.5286 59.6714 -58.2825 -74.8423 164.3577 46.4038 51.1178 -69.6821 172.364 -117.6067 114.4164 -13.9938 -63.9364 52.2708 179.175 -64.6177 53.2264 169.4336 110.325 88.0269 -147.1983 -23.3949 -13.7049 118.2705 104.3047 -123.7199 -133.9177 -1.9422 62.4593 86.4264 -44.9874 -24.6733 -156.0871 -162.2029 71.5025 -24.8859 -151.1805 86.7071 -39.5875 161.2507 -67.8467 20.9895 151.8922 -90.5062 40.3965 -152.7033 83.1102 -34.9212 88.4291 -35.7575 -153.7888 -30.8186 -155.0052 86.9635 113.2067 -124.7364 -7.2004 145.1648 23.6097 -95.5839 -38.9305 75.5712 83.1334 -162.365 -160.427 -45.9254 152.8621 -88.0618 30.3719 -82.9969 36.0793 154.5129 35.0003 154.0764 -87.4899 41.6048 -78.6427 -80.6505 159.102 161.3259 41.0784 150.8145 24.6665 -72.1544 161.6976 39.6433 -86.5048 -151.0444 -20.0092 68.1419 -160.8229 -40.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 310 A 296 A 296 490 310 52 52 923.5199340627 34 34 34 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 -0.0300886096 0.000000 2.492507 0.000000 1.583546 1.561423 0.000000 1.099594 3.302500 2.240904 0.000000 1.101484 3.187465 2.233955 1.783526 0.000000 2.238288 2.220123 1.101617 2.404653 3.014245 0.000000 2.234009 2.196442 1.101008 2.948036 2.389233 1.773272 0.000000 2.384608 1.536760 2.380550 3.375828 2.769374 3.333271 2.866601 0.000000 3.402349 2.217066 3.397353 4.321213 3.788595 4.264708 3.890730 1.099257 0.000000 2.598346 2.225009 2.655052 3.687907 2.530969 3.739315 2.731245 1.100848 1.787739 0.000000 3.081852 1.554699 2.566261 3.535150 4.045052 2.748502 3.510244 2.344232 2.587311 3.372390 0.000000 4.032474 2.202305 3.531536 4.562130 4.913692 3.790115 4.362640 2.699178 2.475561 3.741957 1.105765 0.000000 3.586265 2.240854 2.864512 3.792800 4.624942 2.602637 3.810514 3.354228 3.676793 4.312197 1.101353 1.775946 0.000000 3.462066 1.102067 2.236462 4.286783 4.016026 2.747376 2.458230 2.270819 2.700288 2.695970 2.246936 2.555929 2.712870 0.000000 1.519655 2.197737 2.337836 2.202120 2.207902 3.060233 3.155050 1.527965 2.226052 2.211230 2.348608 3.033269 3.190375 3.262788 0.000000 2.409952 2.354094 2.768055 2.653705 3.386320 3.059862 3.811806 2.357974 2.718886 3.340350 1.534810 2.238804 2.185501 3.378125 1.413869 0.000000 2.646288 3.147332 3.139507 2.416053 3.677091 3.110794 4.224732 3.350736 3.807293 4.243873 2.246877 3.041723 2.414982 4.159469 2.149893 1.095868 0.000000 5.374559 4.802625 5.599476 5.391604 6.326569 5.632143 6.653151 4.834805 4.549558 5.905506 3.343031 3.080013 3.502685 5.500588 4.229296 2.988905 3.020840 0.000000 4.894522 4.372503 5.375805 5.313492 5.519293 5.900233 6.233655 3.614452 2.957746 4.474855 3.536237 3.116301 4.366414 5.075952 3.392292 2.972419 3.660803 2.601230 0.000000 6.415520 5.742712 6.837683 6.773609 7.056945 7.290063 7.708839 5.078732 4.298811 5.924453 4.758692 4.126170 5.444388 6.330169 4.924147 4.356496 4.905569 2.873962 1.541140 0.000000 6.849685 6.539189 7.423164 6.968111 7.560567 7.722298 8.395635 5.994143 5.408071 6.894323 5.361273 4.914036 5.853513 7.253856 5.469977 4.709936 4.926999 2.600766 2.467314 1.546278 0.000000 4.834711 5.277765 5.677732 4.686953 5.580767 5.875279 6.701404 4.831270 4.724895 5.709577 4.190058 4.312957 4.601874 6.238789 3.750176 2.991783 2.816703 2.243220 2.602904 3.215799 2.595697 0.000000 5.277467 4.847552 5.424521 5.117837 6.306114 5.248920 6.510657 5.145818 5.070737 6.220296 3.335351 3.335258 3.170890 5.560551 4.390074 3.018633 2.709705 1.100164 3.551588 3.969586 3.558568 2.618355 0.000000 5.994061 4.968899 5.993599 6.144974 6.942861 6.044664 6.992749 5.086104 4.636135 6.165925 3.512994 2.928055 3.655597 5.476637 4.792939 3.590020 3.822765 1.096351 2.815652 2.770580 2.820213 3.241469 1.826819 0.000000 4.700774 3.696792 4.912393 5.300370 5.308160 5.507856 5.679243 2.979826 2.136488 3.842772 3.041247 2.444031 3.972816 4.240396 3.212193 2.910236 3.821348 3.064068 1.099049 2.191345 3.400178 3.512340 3.930367 3.015659 0.000000 4.727322 4.643534 5.468720 5.170912 5.167056 6.116531 6.249181 3.578866 3.005698 4.243513 4.089042 3.863113 5.007682 5.425633 3.256112 3.251565 3.927997 3.485764 1.100939 2.202686 2.972030 2.755813 4.345188 3.865832 1.762667 0.000000 7.039881 6.408873 7.527745 7.475245 7.555646 8.086940 8.320831 5.553575 4.679864 6.261698 5.604207 4.947840 6.382222 6.952876 5.527198 5.182877 5.804884 3.970070 2.214841 1.100906 2.220310 4.024034 5.062141 3.840805 2.724180 2.459925 0.000000 6.830049 5.770502 7.010271 7.229180 7.544201 7.397123 7.870094 5.323456 4.482339 6.222284 4.711380 3.889272 5.298048 6.202266 5.362580 4.653573 5.239142 2.895048 2.171761 1.101539 2.174730 3.923872 3.964470 2.373631 2.384490 3.065641 1.761506 0.000000 7.823453 7.345906 8.293228 7.918185 8.581732 8.522148 9.281124 6.917062 6.285493 7.850893 6.077480 5.531763 6.457539 7.984774 6.456572 5.587299 5.755809 3.067362 3.405748 2.204169 1.100996 3.503386 3.943782 3.028943 4.203001 4.012564 2.737225 2.397668 0.000000 7.137326 7.141555 7.908828 7.215002 7.741949 8.267424 8.857088 6.423193 5.875764 7.226975 6.078303 5.735501 6.635115 7.929473 5.789347 5.214656 5.383416 3.484891 2.958281 2.195721 1.101076 2.744403 4.353979 3.869196 3.994822 3.072170 2.452099 3.060921 1.768539 0.000000 5.071648 5.784885 6.124967 4.964876 5.635782 6.457233 7.073726 5.070679 4.937684 5.805724 4.906665 5.033318 5.458140 6.775604 3.982336 3.589890 3.523356 3.235842 2.802633 3.379370 2.800765 1.096452 3.710652 4.139969 3.798731 2.536828 3.926899 4.299050 3.795534 2.528283 0.000000 4.650915 5.374823 5.514320 4.264275 5.453608 5.540402 6.564557 5.141164 5.247785 6.009088 4.280288 4.626549 4.483651 6.377625 3.868055 3.023169 2.451983 2.629241 3.555428 4.258074 3.559716 1.101274 2.528851 3.722421 4.333743 3.709323 5.112466 4.863389 4.339138 3.714438 1.830153 0.000000 4.370094 4.148297 4.884780 4.510164 5.191254 5.166019 5.891271 3.774566 3.505697 4.764499 2.988473 2.893617 3.551664 4.998252 3.060155 2.144324 2.455206 1.512504 1.522069 2.482639 2.568579 1.511265 2.217621 2.249617 2.170842 2.140034 3.429270 2.948785 3.466953 3.145222 2.238512 2.221634 0.000000 5.906321 5.778829 6.470845 5.862053 6.730102 6.617703 7.512608 5.464097 5.121170 6.440948 4.476926 4.266296 4.801361 6.584394 4.687199 3.707127 3.677400 1.493878 2.520135 2.446922 1.508867 1.491048 2.224934 2.233612 3.414584 3.108261 3.397274 2.916267 2.175712 2.137769 2.224718 2.230879 1.693385 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9902,.916,-1.0117;-2.6991,-.8401,.733;-3.6615,.3054,.2861;-2.8616,2.0054,-.9353;-3.5885,.7015,-1.9113;-3.7878,1.0644,1.0744;-4.6589,-.1059,.0663;-2.1365,-1.2773,-.6286;-1.3254,-2.0151,-.5506;-2.8973,-1.6617,-1.3252;-1.3948,-.2594,1.3486;-.7131,-1.0741,1.6558;-1.5615,.3754,2.233;-3.1953,-1.6037,1.3536;-1.6816,.1462,-.9469;-.9098,.577,.1567;-.8282,1.6573,.3221;1.8215,.652,1.3682;1.4702,-1.0496,-.5677;2.9255,-1.4481,-.2537;3.7321,-.1294,-.2139;1.795,1.5298,-.696;1.378,1.5137,1.8889;2.0471,-.1788,2.0471;.7621,-1.784,-.1589;1.2821,-1.0037,-1.6514;3.3328,-2.1787,-.9693;2.9675,-1.9302,.7359;4.6141,-.2127,.4397;4.1015,.1366,-1.2165;1.9986,1.4271,-1.7685;1.3445,2.5013,-.4389;1.216,.3313,.0198;2.7781,.9403,.2576; 1.7021759 0.4065913 0.3925656 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.769146891122 -544.769146891 1 0.5085 5.380514618309e+02 -3.104905629876e+03 1.098595175701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025250 LenY= 3220928709 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. 0.5085 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.92D+01 7.99D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.58D-02 2.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-04 1.37D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-06 1.26D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.18D-08 1.19D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.43D-10 1.15D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.71D-12 7.78D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.36D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.84D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.842 8.845 129.524 14.578 1.493 128.133 212.679 11.834 152.103 16.912 2.731 156.989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H H H C H H C H H H C C H C C C C C H H H H H H H H H H C C 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 -0.02343 0.02631 0.03713 0.00041 -0.00025 -0.00031 0.00098 -0.00100 0.00157 0.00079 0.05231 -0.00714 -0.00142 -0.00037 0.28212 -0.17191 0.00536 0.00343 -0.00479 -0.01423 0.01261 0.00058 -0.00289 0.00020 0.00134 0.00031 0.00010 0.00019 -0.00443 -0.00042 0.00027 -0.00298 -0.00812 -0.09146 -13.17003 14.78626 20.86940 0.90700 -0.55800 -0.69703 2.18002 -0.56126 3.51630 1.76498 29.40307 -15.96040 -3.18320 -0.81864 158.57939 -96.63024 11.99007 1.93023 -2.69223 -7.99925 7.08676 0.32583 -6.45534 0.43771 3.00154 0.69395 0.23328 0.43118 -9.90114 -0.93915 0.60048 -6.66574 -4.56399 -51.41022 -4.69940 5.27610 7.44672 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 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