Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5827,.0811,1.0323;.6395,.1906,1.2892;1.6055,.3308,.0902;-1.2734,1.1939,1.1065;.5237,-3.2534,.7991;.4863,.659,-1.8824;2.0482,-2.5463,.8848;2.4073,-2.7957,1.742;-1.1928,.4617,-2.0377;-1.3849,-.3133,-1.4771;1.8777,-1.573,.9568;-1.4503,1.2206,-1.4836;-.3941,-3.6228,.7495;-.7013,-3.6213,1.6641;-1.0847,.3815,1.6107;-1.3942,-.3347,1.0195;1.4291,.8634,-1.6603;1.9589,.5592,-2.4032;-1.4861,2.5431,-.1452;-.5922,2.939,-.261;-2.0996,3.2799,-.0684;-1.7896,-1.5701,-.219;-1.2775,-2.3605,.096;-2.7175,-1.8172,-.1583;1.0852,3.3505,-.5316;1.4583,3.1972,.3434;1.318,2.5398,-1.0291; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 598.6246478912 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.089e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5827,.0811,1.0323;.6395,.1906,1.2892;1.6055,.3308,.0902;-1.2734,1.1939,1.1065;.5237,-3.2534,.7991;.4863,.659,-1.8824;2.0482,-2.5463,.8848;2.4073,-2.7957,1.742;-1.1928,.4617,-2.0377;-1.3849,-.3133,-1.4771;1.8777,-1.573,.9568;-1.4503,1.2206,-1.4836;-.3941,-3.6228,.7495;-.7013,-3.6213,1.6641;-1.0847,.3815,1.6107;-1.3942,-.3347,1.0195;1.4291,.8634,-1.6603;1.9589,.5592,-2.4032;-1.4861,2.5431,-.1452;-.5922,2.939,-.261;-2.0996,3.2799,-.0684;-1.7896,-1.5701,-.219;-1.2775,-2.3605,.096;-2.7175,-1.8172,-.1583;1.0852,3.3505,-.5316;1.4583,3.1972,.3434;1.318,2.5398,-1.0291; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1951 GEPOL Volume 1041.3610 GEPOL Surface-area 828.2242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59134195 598.62464789 -1285.21598984 -2139.72421613 854.50822629 -0.07049304 -1368.86428875 682.27294680 2.00632942 45.000028955267 45.000028955267 90.000057910534 -45.101648950087 -4.023954980784 -49.125603930871 0 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2581 -530.2536 -530.2404 -530.1823 -530.0598 -529.9732 -529.9490 -529.7613 -529.7406 -30.5507 -30.3797 -30.1810 -30.1197 -29.9845 -29.8675 -29.6629 -29.4919 -29.3427 -16.3305 -16.1030 -16.0664 -15.8535 -15.8073 -15.7996 -15.7251 -15.6391 -15.5209 -13.5590 -13.1300 -12.8312 -12.4542 -12.3415 -11.9772 -11.8566 -11.7302 -11.2736 -10.1853 -10.1597 -10.1309 -10.0665 -9.9466 -9.8931 -9.8748 -9.7309 -9.6778 2.8450 3.8290 4.3913 4.6807 5.1434 5.4097 6.0918 6.5164 7.3244 7.9196 8.2399 8.5327 9.1018 9.3169 9.5588 9.6674 9.8901 10.2959 22.1725 22.6529 22.9488 23.0737 23.4500 23.7761 24.0884 24.1634 24.7092 24.9563 25.1160 25.3318 25.7038 26.1305 26.5868 26.7346 27.2028 27.4632 27.6382 27.7951 28.0542 28.7777 29.1278 29.4755 30.0199 30.3555 30.6879 31.3208 31.4615 31.7938 32.0247 32.3439 32.8731 33.0237 33.0864 33.6756 33.9906 34.2542 34.8775 35.6628 36.4409 37.6535 37.9905 39.6326 40.0753 46.4122 47.4672 47.9627 48.2311 48.3011 48.3721 48.4109 48.4649 48.5268 48.5557 48.6256 48.6471 48.6679 48.6997 48.7569 48.8779 48.8973 48.9075 48.9968 49.0683 49.2343 49.3127 49.4406 49.5760 50.1140 50.9556 51.7003 52.8583 53.1526 53.4203 53.6660 53.9345 54.3897 54.7841 55.0701 55.8228 67.6765 68.0348 68.8068 69.3828 69.6600 69.7923 69.8875 70.5106 71.4725 73.4089 74.2968 74.4776 74.7530 74.9676 75.4536 75.6482 75.9897 76.4635 686.9050 689.2494 690.1184 692.6680 694.0832 695.3203 695.6312 696.1078 696.7785 -0.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952624 0.447573 0.453341 0.449848 0.464536 0.467537 -0.922149 0.457227 -0.936946 0.460175 0.461898 0.453351 -0.918187 0.457685 -0.947640 0.451516 -0.903409 0.469877 -0.899148 0.464571 0.468593 -0.903687 0.472807 0.466490 -0.906273 0.459420 0.463620 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9526 0.5524 0.5467 0.5502 0.5355 0.5325 8.9221 0.5428 8.9369 0.5398 0.5381 0.5466 8.9182 0.5423 8.9476 0.5485 8.9034 0.5301 8.8991 0.5354 0.5314 8.9037 0.5272 0.5335 8.9063 0.5406 0.5364 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9526 0.4476 0.4533 0.4498 0.4645 0.4675 -0.9221 0.4572 -0.9369 0.4602 0.4619 0.4534 -0.9182 0.4577 -0.9476 0.4515 -0.9034 0.4699 -0.8991 0.4646 0.4686 -0.9037 0.4728 0.4665 -0.9063 0.4594 0.4636 1.5883 0.8304 0.8171 0.8204 0.8117 0.8071 1.6187 0.7751 1.6113 0.8101 0.8154 0.8145 1.6281 0.7750 1.5926 0.8207 1.6785 0.7651 1.6789 0.8083 0.7660 1.6797 0.8032 0.7665 1.6403 0.7751 0.8074 1.5883 0.8304 0.8171 0.8204 0.8117 0.8071 1.6187 0.7751 1.6113 0.8101 0.8154 0.8145 1.6281 0.7750 1.5926 0.8207 1.6785 0.7651 1.6789 0.8083 0.7660 1.6797 0.8032 0.7665 1.6403 0.7751 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6658 0.6916 0.1767 0.1652 0.1213 0.6993 0.1200 0.1720 0.6401 0.1771 0.6272 0.7757 0.6376 0.6906 0.6991 0.1176 0.1151 0.7745 0.1800 0.6820 0.1360 0.7617 0.1302 0.6453 0.7633 0.1611 0.6208 0.7651 0.7719 0.6763 0 1 0 2 0 10 1 14 2 16 3 14 3 18 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 11 9 21 11 18 12 13 12 22 14 15 15 21 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010354326 -686.521729168444 -0.84198 -0.06623 -0.90821 0.13022 0.08652 0.21674 0.81304 -0.20779 0.60525 1.11272 2.82832 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0512,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3133,-1.4773;1.8796,-1.5741,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6354,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6607;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0994,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 598.5216513844 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.082e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0512,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3133,-1.4773;1.8796,-1.5741,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6354,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6607;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0994,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1951 GEPOL Volume 1041.4924 GEPOL Surface-area 828.3805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59128754 598.52165138 -1285.11293892 -2139.52648468 854.41354576 -0.07045969 -1368.87477995 682.28349241 2.00631379 45.000029981142 45.000029981142 90.000059962283 -45.102992567964 -4.023982724569 -49.126975292533 0 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2621 -530.2531 -530.2365 -530.1753 -530.0518 -529.9766 -529.9474 -529.7648 -529.7417 -30.5519 -30.3857 -30.1818 -30.1231 -29.9884 -29.8706 -29.6670 -29.4965 -29.3477 -16.3308 -16.1022 -16.0724 -15.8629 -15.8137 -15.8046 -15.7255 -15.6389 -15.5229 -13.5580 -13.1289 -12.8319 -12.4528 -12.3465 -11.9750 -11.8565 -11.7307 -11.2733 -10.1858 -10.1613 -10.1337 -10.0648 -9.9476 -9.8927 -9.8780 -9.7341 -9.6798 2.8464 3.8351 4.3908 4.6808 5.1460 5.4164 6.0886 6.5130 7.3205 7.9264 8.2524 8.5301 9.1017 9.3193 9.5543 9.6624 9.8901 10.3062 22.1732 22.6530 22.9509 23.0768 23.4534 23.7836 24.0967 24.1721 24.7043 24.9621 25.1185 25.3339 25.7113 26.1334 26.5898 26.7426 27.2045 27.4631 27.6528 27.7911 28.0530 28.7684 29.1160 29.4796 30.0107 30.3519 30.6903 31.3127 31.4584 31.7979 32.0237 32.3389 32.8765 33.0241 33.0961 33.6628 33.9888 34.2426 34.8645 35.6461 36.4434 37.6490 37.9863 39.6277 40.0671 46.4141 47.4587 47.9661 48.2301 48.2980 48.3688 48.4088 48.4634 48.5260 48.5526 48.6239 48.6451 48.6687 48.6948 48.7558 48.8760 48.8950 48.9072 48.9944 49.0665 49.2369 49.3038 49.4413 49.5753 50.1149 50.9658 51.6964 52.8692 53.1601 53.4174 53.6705 53.9294 54.3945 54.7887 55.0734 55.8262 67.7115 68.0816 68.8090 69.3764 69.6666 69.8307 69.8794 70.5037 71.4448 73.4370 74.2672 74.4812 74.7648 74.9759 75.4475 75.6212 76.0042 76.5025 686.9083 689.2485 690.1232 692.6655 694.0831 695.3104 695.6487 696.0952 696.7585 -0.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952395 0.447537 0.453347 0.449885 0.464501 0.467485 -0.922023 0.457271 -0.936874 0.460128 0.461936 0.453213 -0.918398 0.457702 -0.947536 0.451382 -0.903310 0.469948 -0.899093 0.464548 0.468559 -0.903847 0.473020 0.466423 -0.906454 0.459353 0.463691 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9524 0.5525 0.5467 0.5501 0.5355 0.5325 8.9220 0.5427 8.9369 0.5399 0.5381 0.5468 8.9184 0.5423 8.9475 0.5486 8.9033 0.5301 8.8991 0.5355 0.5314 8.9038 0.5270 0.5336 8.9065 0.5406 0.5363 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9524 0.4475 0.4533 0.4499 0.4645 0.4675 -0.9220 0.4573 -0.9369 0.4601 0.4619 0.4532 -0.9184 0.4577 -0.9475 0.4514 -0.9033 0.4699 -0.8991 0.4645 0.4686 -0.9038 0.4730 0.4664 -0.9065 0.4594 0.4637 1.5885 0.8304 0.8171 0.8204 0.8118 0.8072 1.6189 0.7750 1.6113 0.8101 0.8154 0.8147 1.6275 0.7749 1.5927 0.8208 1.6786 0.7651 1.6790 0.8084 0.7660 1.6794 0.8030 0.7666 1.6400 0.7751 0.8074 1.5885 0.8304 0.8171 0.8204 0.8118 0.8072 1.6189 0.7750 1.6113 0.8101 0.8154 0.8147 1.6275 0.7749 1.5927 0.8208 1.6786 0.7651 1.6790 0.8084 0.7660 1.6794 0.8030 0.7666 1.6400 0.7751 0.8074 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6662 0.6918 0.1765 0.1648 0.1211 0.6993 0.1199 0.1722 0.6401 0.1769 0.6275 0.7757 0.6379 0.6906 0.6993 0.1177 0.1150 0.7746 0.1796 0.6826 0.1355 0.7617 0.1303 0.6455 0.7634 0.1610 0.6210 0.7652 0.7720 0.6761 0 1 0 2 0 10 1 14 2 16 3 14 3 18 4 6 4 12 5 8 5 16 6 7 6 10 8 9 8 11 9 21 11 18 12 13 12 22 14 15 15 21 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010346865 -686.521744483205 -0.85114 -0.06481 -0.91595 0.10937 0.08560 0.19497 0.81327 -0.20693 0.60634 1.11563 2.83570 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0512,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3133,-1.4773;1.8796,-1.5741,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6354,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6607;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0994,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 598.5216513844 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.082e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0512,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3133,-1.4773;1.8796,-1.5741,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6354,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6607;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0994,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1951 GEPOL Volume 1041.4924 GEPOL Surface-area 828.3805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59125736 598.52165138 -1285.11290874 -2139.52471764 854.41180890 -0.07046077 -1368.87268228 682.28142492 2.00631680 45.000029981908 45.000029981908 90.000059963816 -45.102935120316 -4.023980606927 -49.126915727243 0 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2614 -530.2529 -530.2336 -530.1729 -530.0436 -529.9756 -529.9477 -529.7632 -529.7408 -30.5512 -30.3837 -30.1816 -30.1222 -29.9872 -29.8694 -29.6659 -29.4952 -29.3471 -16.3305 -16.1019 -16.0714 -15.8605 -15.8125 -15.8041 -15.7251 -15.6385 -15.5225 -13.5576 -13.1285 -12.8309 -12.4524 -12.3455 -11.9746 -11.8555 -11.7302 -11.2728 -10.1856 -10.1610 -10.1326 -10.0638 -9.9455 -9.8922 -9.8767 -9.7336 -9.6795 2.8468 3.8360 4.3912 4.6811 5.1466 5.4180 6.0889 6.5131 7.3207 7.9271 8.2534 8.5305 9.1019 9.3198 9.5545 9.6630 9.8907 10.3072 22.1741 22.6532 22.9512 23.0773 23.4537 23.7841 24.0971 24.1724 24.7049 24.9630 25.1192 25.3344 25.7120 26.1337 26.5904 26.7434 27.2050 27.4636 27.6538 27.7917 28.0534 28.7690 29.1163 29.4798 30.0110 30.3525 30.6912 31.3133 31.4589 31.7987 32.0261 32.3393 32.8774 33.0246 33.0968 33.6639 33.9897 34.2435 34.8649 35.6468 36.4442 37.6494 37.9867 39.6280 40.0679 46.4148 47.4593 47.9675 48.2309 48.2994 48.3694 48.4094 48.4637 48.5265 48.5533 48.6242 48.6454 48.6692 48.6962 48.7561 48.8773 48.8956 48.9080 48.9947 49.0668 49.2374 49.3052 49.4420 49.5756 50.1153 50.9671 51.6970 52.8699 53.1605 53.4178 53.6715 53.9298 54.3950 54.7891 55.0738 55.8264 67.7123 68.0832 68.8094 69.3767 69.6672 69.8320 69.8796 70.5041 71.4451 73.4376 74.2675 74.4817 74.7659 74.9762 75.4482 75.6217 76.0049 76.5037 686.9098 689.2513 690.1249 692.6665 694.0843 695.3113 695.6528 696.0965 696.7597 -0.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952364 0.447524 0.453335 0.449875 0.464434 0.467475 -0.922009 0.457271 -0.936887 0.460117 0.461929 0.453216 -0.918311 0.457693 -0.947506 0.451361 -0.903295 0.469943 -0.899091 0.464539 0.468556 -0.903793 0.473000 0.466393 -0.906428 0.459347 0.463678 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9524 0.5525 0.5467 0.5501 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