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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6894,-.9579,-1.2226;-2.1029,-1.6142,-1.6117;-2.5167,-1.0224,-.2588;2.7008,.818,.184;-1.345,1.7957,-2.2251;1.6795,.8934,1.6256;.7821,1.2785,1.481;-1.8915,-.9225,1.3866;-.9832,-1.2789,1.2229;2.0164,1.2984,2.4315;-2.2761,-1.4796,2.0713;3.1896,.6658,-.6512;3.8157,-.0335,-.4405;-1.0372,1.1829,-1.5492;-1.7225,.4774,-1.4925;-.846,1.7587,1.1746;-1.3024,.9485,1.4566;-.8929,1.7118,.1995;1.046,-.7806,-1.7434;1.8363,-.2853,-1.4488;.35,-.1045,-1.785;.6265,-1.7102,.8339;1.0826,-.9821,1.2835;.7145,-1.4769,-.1162; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.1004686006 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 3.420e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6894,-.9579,-1.2226;-2.1029,-1.6142,-1.6117;-2.5167,-1.0224,-.2588;2.7008,.818,.184;-1.345,1.7957,-2.2251;1.6795,.8934,1.6256;.7821,1.2785,1.481;-1.8915,-.9225,1.3866;-.9832,-1.2789,1.2229;2.0164,1.2984,2.4315;-2.2761,-1.4796,2.0713;3.1896,.6658,-.6512;3.8157,-.0335,-.4405;-1.0372,1.1829,-1.5492;-1.7225,.4774,-1.4925;-.846,1.7587,1.1746;-1.3024,.9485,1.4566;-.8929,1.7118,.1995;1.046,-.7806,-1.7434;1.8363,-.2853,-1.4488;.35,-.1045,-1.785;.6265,-1.7102,.8339;1.0826,-.9821,1.2835;.7145,-1.4769,-.1162; 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 1757 GEPOL Volume 935.9150 GEPOL Surface-area 747.4438 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30094481 497.10046860 -1107.40141342 -1831.69358776 724.29217434 -0.06200790 -1216.75008244 606.44913762 2.00635141 39.999976463030 39.999976463030 79.999952926061 -40.084661537034 -3.573464699324 -43.658126236358 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 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 -530.2964 -530.2606 -530.2161 -530.1220 -530.0087 -529.9838 -529.9481 -529.8085 -30.5462 -30.2951 -30.2100 -30.0475 -29.9401 -29.7829 -29.6089 -29.4593 -16.2163 -16.1475 -16.0901 -15.8726 -15.8246 -15.6502 -15.6047 -15.5182 -13.3504 -13.0415 -12.6157 -12.4157 -12.2684 -12.0288 -11.8413 -11.3742 -10.1798 -10.1602 -10.1222 -10.0303 -9.9389 -9.8892 -9.8761 -9.7299 2.7741 3.9867 4.4455 4.8495 5.1982 6.0357 6.3676 6.9364 8.0455 8.2425 8.5026 8.7666 9.0759 9.3555 9.6525 9.7551 22.1015 22.5948 22.9398 23.2135 23.6389 24.1834 24.3608 25.0882 25.2433 25.3353 25.4725 25.8215 26.3879 26.6207 27.0781 27.4867 27.7114 28.1045 28.6238 28.9676 29.2700 29.5813 30.1728 30.5263 30.7401 31.0757 31.6149 32.1872 32.6172 32.7372 33.2147 33.5089 33.8194 34.2749 34.9253 36.0387 37.2041 38.1043 39.0249 39.9709 46.1250 47.4970 47.9951 48.0621 48.2241 48.2769 48.4069 48.4192 48.5198 48.5474 48.6375 48.7353 48.8095 48.8423 48.8768 48.9090 48.9597 49.1824 49.3366 49.3905 49.4444 50.1176 50.8542 51.5094 51.7114 53.3761 53.5787 53.7711 54.0465 54.6216 55.4040 55.6361 67.7091 68.1340 68.2594 68.5878 69.3395 69.7312 69.9565 70.2442 73.7915 73.8818 74.2439 74.3327 74.4520 74.6755 75.0270 75.3152 686.7160 688.5017 691.1386 693.0189 694.4354 694.8469 695.3508 696.3252 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910108 0.458771 0.462688 0.460683 0.468641 -0.904872 0.465205 -0.903448 0.465955 0.466660 0.467645 -0.914799 0.456733 -0.897265 0.465293 -0.929495 0.450241 0.456059 -0.941709 0.445502 0.446713 -0.932439 0.448526 0.448818 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9101 0.5412 0.5373 0.5393 0.5314 8.9049 0.5348 8.9034 0.5340 0.5333 0.5324 8.9148 0.5433 8.8973 0.5347 8.9295 0.5498 0.5439 8.9417 0.5545 0.5533 8.9324 0.5515 0.5512 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9101 0.4588 0.4627 0.4607 0.4686 -0.9049 0.4652 -0.9034 0.4660 0.4667 0.4676 -0.9148 0.4567 -0.8973 0.4653 -0.9295 0.4502 0.4561 -0.9417 0.4455 0.4467 -0.9324 0.4485 0.4488 1.6344 0.7750 0.8101 0.8123 0.7659 1.6686 0.8103 1.6762 0.8088 0.7674 0.7670 1.6225 0.7754 1.6831 0.8065 1.6172 0.8146 0.8144 1.5939 0.8287 0.8220 1.6103 0.8153 0.8276 1.6344 0.7750 0.8101 0.8123 0.7659 1.6686 0.8103 1.6762 0.8088 0.7674 0.7670 1.6225 0.7754 1.6831 0.8065 1.6172 0.8146 0.8144 1.5939 0.8287 0.8220 1.6103 0.8153 0.8276 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 0.7734 0.6676 0.1611 0.1428 0.1356 0.6739 0.7639 0.6370 0.7652 0.1699 0.6312 0.7645 0.1005 0.1720 0.7773 0.1432 0.6429 0.1271 0.1135 0.7145 0.6892 0.6860 0.7068 0.1563 0.7190 0.6729 0 1 0 2 0 14 2 7 3 5 3 11 4 13 5 6 5 9 6 15 7 8 7 10 7 16 8 21 11 12 11 19 13 14 13 17 13 20 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009202829 -610.239850066612 0.00138 -0.18938 -0.18799 -0.17340 0.09949 -0.07391 1.03472 0.10172 1.13644 1.15425 2.93388 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6914,-.952,-1.2186;-2.1136,-1.6146,-1.6115;-2.5121,-1.0193,-.2563;2.6998,.8209,.1822;-1.339,1.7886,-2.23;1.6787,.8889,1.6264;.7829,1.2762,1.4782;-1.8902,-.9243,1.3889;-.9832,-1.2826,1.2244;2.0131,1.2929,2.4328;-2.2757,-1.4817,2.0721;3.1852,.6663,-.6546;3.8167,-.0268,-.4398;-1.0359,1.1806,-1.5484;-1.721,.4752,-1.4935;-.8435,1.758,1.1727;-1.3003,.949,1.4554;-.8984,1.7104,.1985;1.0451,-.7779,-1.7415;1.8416,-.2901,-1.4511;.3577,-.0925,-1.7877;.6228,-1.7087,.8357;1.0804,-.9814,1.2855;.7147,-1.4748,-.1137; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.3780303717 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 3.413e-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 0.014 sec Total time needed 0.022 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6914,-.952,-1.2186;-2.1136,-1.6146,-1.6115;-2.5121,-1.0193,-.2563;2.6998,.8209,.1822;-1.339,1.7886,-2.23;1.6787,.8889,1.6264;.7829,1.2762,1.4782;-1.8902,-.9243,1.3889;-.9832,-1.2826,1.2244;2.0131,1.2929,2.4328;-2.2757,-1.4817,2.0721;3.1852,.6663,-.6546;3.8167,-.0268,-.4398;-1.0359,1.1806,-1.5484;-1.721,.4752,-1.4935;-.8435,1.758,1.1727;-1.3003,.949,1.4554;-.8984,1.7104,.1985;1.0451,-.7779,-1.7415;1.8416,-.2901,-1.4511;.3577,-.0925,-1.7877;.6228,-1.7087,.8357;1.0804,-.9814,1.2855;.7147,-1.4748,-.1137; 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 1756 GEPOL Volume 935.4556 GEPOL Surface-area 746.9645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.30107238 497.37803037 -1107.67910276 -1832.27121219 724.59210943 -0.06172175 -1216.76033002 606.45925763 2.00633483 39.999976096642 39.999976096642 79.999952193283 -40.086042343812 -3.573746025913 -43.659788369725 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 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 -530.2954 -530.2485 -530.2126 -530.1274 -530.0098 -529.9854 -529.9478 -529.7934 -30.5524 -30.3007 -30.2154 -30.0495 -29.9414 -29.7870 -29.6106 -29.4541 -16.2194 -16.1498 -16.0963 -15.8662 -15.8164 -15.6487 -15.6004 -15.5107 -13.3612 -13.0503 -12.6174 -12.4207 -12.2713 -12.0300 -11.8480 -11.3721 -10.1805 -10.1611 -10.1210 -10.0316 -9.9373 -9.8925 -9.8764 -9.7204 2.7850 3.9928 4.4539 4.8558 5.2002 6.0381 6.3735 6.9463 8.0524 8.2531 8.5126 8.7783 9.0923 9.3677 9.6806 9.7595 22.0953 22.5772 22.9133 23.2055 23.6393 24.1761 24.3511 25.0857 25.2380 25.3336 25.4633 25.8205 26.3870 26.6389 27.0862 27.5115 27.7172 28.1160 28.6369 28.9722 29.2928 29.6068 30.2222 30.5267 30.7438 31.0947 31.6353 32.1809 32.6374 32.7390 33.2103 33.5241 33.8227 34.2918 34.9277 36.0434 37.1910 38.0831 39.0119 39.9543 46.1391 47.5029 47.9932 48.0640 48.2188 48.2736 48.4059 48.4108 48.5162 48.5400 48.6327 48.7339 48.8121 48.8406 48.8782 48.9114 48.9607 49.1842 49.3242 49.3798 49.4325 50.1199 50.8527 51.5177 51.7183 53.3540 53.5766 53.7704 54.0471 54.6212 55.3970 55.6287 67.7400 68.1674 68.2811 68.5702 69.3814 69.7721 69.9998 70.3013 73.8137 73.9171 74.2375 74.3691 74.4779 74.7109 75.0851 75.3002 686.7315 688.5139 691.1614 693.0319 694.4845 694.8699 695.3669 696.3521 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910114 0.458809 0.462740 0.460607 0.468602 -0.904823 0.465312 -0.903828 0.466240 0.466609 0.467481 -0.914429 0.456783 -0.897243 0.465522 -0.929353 0.450167 0.456157 -0.942338 0.445697 0.446572 -0.932586 0.448644 0.448774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9101 0.5412 0.5373 0.5394 0.5314 8.9048 0.5347 8.9038 0.5338 0.5334 0.5325 8.9144 0.5432 8.8972 0.5345 8.9294 0.5498 0.5438 8.9423 0.5543 0.5534 8.9326 0.5514 0.5512 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9101 0.4588 0.4627 0.4606 0.4686 -0.9048 0.4653 -0.9038 0.4662 0.4666 0.4675 -0.9144 0.4568 -0.8972 0.4655 -0.9294 0.4502 0.4562 -0.9423 0.4457 0.4466 -0.9326 0.4486 0.4488 1.6345 0.7749 0.8101 0.8123 0.7660 1.6689 0.8102 1.6755 0.8085 0.7675 0.7671 1.6233 0.7753 1.6835 0.8064 1.6175 0.8146 0.8144 1.5933 0.8285 0.8221 1.6103 0.8153 0.8277 1.6345 0.7749 0.8101 0.8123 0.7660 1.6689 0.8102 1.6755 0.8085 0.7675 0.7671 1.6233 0.7753 1.6835 0.8064 1.6175 0.8146 0.8144 1.5933 0.8285 0.8221 1.6103 0.8153 0.8277 -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 0.7734 0.6671 0.1618 0.1432 0.1354 0.6743 0.7640 0.6369 0.7653 0.1700 0.6304 0.7646 0.1001 0.1725 0.7773 0.1435 0.6421 0.1272 0.1144 0.7149 0.6891 0.6856 0.7063 0.1564 0.7184 0.6729 0 1 0 2 0 14 2 7 3 5 3 11 4 13 5 6 5 9 6 15 7 8 7 10 7 16 8 21 11 12 11 19 13 14 13 17 13 20 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009207221 -610.239869434501 0.01822 -0.18757 -0.16935 -0.17677 0.10174 -0.07503 1.01913 0.10197 1.12110 1.13630 2.88824 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6914,-.952,-1.2186;-2.1136,-1.6146,-1.6115;-2.5121,-1.0193,-.2563;2.6998,.8209,.1822;-1.339,1.7886,-2.23;1.6787,.8889,1.6264;.7829,1.2762,1.4782;-1.8902,-.9243,1.3889;-.9832,-1.2826,1.2244;2.0131,1.2929,2.4328;-2.2757,-1.4817,2.0721;3.1852,.6663,-.6546;3.8167,-.0268,-.4398;-1.0359,1.1806,-1.5484;-1.721,.4752,-1.4935;-.8435,1.758,1.1727;-1.3003,.949,1.4554;-.8984,1.7104,.1985;1.0451,-.7779,-1.7415;1.8416,-.2901,-1.4511;.3577,-.0925,-1.7877;.6228,-1.7087,.8357;1.0804,-.9814,1.2855;.7147,-1.4748,-.1137; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.3780303717 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 3.413e-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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:-2.6914,-.952,-1.2186;-2.1136,-1.6146,-1.6115;-2.5121,-1.0193,-.2563;2.6998,.8209,.1822;-1.339,1.7886,-2.23;1.6787,.8889,1.6264;.7829,1.2762,1.4782;-1.8902,-.9243,1.3889;-.9832,-1.2826,1.2244;2.0131,1.2929,2.4328;-2.2757,-1.4817,2.0721;3.1852,.6663,-.6546;3.8167,-.0268,-.4398;-1.0359,1.1806,-1.5484;-1.721,.4752,-1.4935;-.8435,1.758,1.1727;-1.3003,.949,1.4554;-.8984,1.7104,.1985;1.0451,-.7779,-1.7415;1.8416,-.2901,-1.4511;.3577,-.0925,-1.7877;.6228,-1.7087,.8357;1.0804,-.9814,1.2855;.7147,-1.4748,-.1137; 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 1756 GEPOL Volume 935.4556 GEPOL Surface-area 746.9645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.30105088 497.37803037 -1107.67908125 -1832.27002313 724.59094188 -0.06172306 -1216.75907759 606.45802671 2.00633683 39.999976097323 39.999976097323 79.999952194645 -40.086005047027 -3.573744490606 -43.659749537633 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 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 -530.2917 -530.2472 -530.2096 -530.1292 -530.0099 -529.9818 -529.9467 -529.7960 -30.5517 -30.3001 -30.2143 -30.0491 -29.9415 -29.7864 -29.6098 -29.4540 -16.2187 -16.1490 -16.0955 -15.8664 -15.8164 -15.6477 -15.6001 -15.5110 -13.3607 -13.0501 -12.6172 -12.4209 -12.2710 -12.0297 -11.8478 -11.3717 -10.1793 -10.1599 -10.1201 -10.0319 -9.9375 -9.8913 -9.8761 -9.7209 2.7851 3.9930 4.4544 4.8560 5.2005 6.0382 6.3744 6.9465 8.0526 8.2535 8.5127 8.7786 9.0926 9.3678 9.6808 9.7599 22.0955 22.5775 22.9133 23.2055 23.6395 24.1764 24.3511 25.0861 25.2380 25.3337 25.4636 25.8204 26.3868 26.6391 27.0862 27.5117 27.7177 28.1160 28.6370 28.9727 29.2935 29.6069 30.2227 30.5274 30.7444 31.0950 31.6355 32.1815 32.6377 32.7391 33.2110 33.5248 33.8231 34.2923 34.9282 36.0436 37.1914 38.0835 39.0122 39.9547 46.1397 47.5030 47.9937 48.0642 48.2193 48.2738 48.4062 48.4113 48.5165 48.5407 48.6330 48.7344 48.8122 48.8410 48.8780 48.9116 48.9610 49.1845 49.3238 49.3799 49.4323 50.1202 50.8528 51.5180 51.7187 53.3547 53.5773 53.7707 54.0475 54.6216 55.3971 55.6289 67.7405 68.1671 68.2815 68.5701 69.3818 69.7729 70.0006 70.3015 73.8140 73.9174 74.2377 74.3692 74.4784 74.7107 75.0855 75.3004 686.7329 688.5142 691.1628 693.0325 694.4856 694.8712 695.3678 696.3526 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910148 0.458815 0.462745 0.460590 0.468580 -0.904774 0.465287 -0.903820 0.466256 0.466610 0.467470 -0.914423 0.456784 -0.897183 0.465527 -0.929288 0.450140 0.456126 -0.942400 0.445737 0.446552 -0.932579 0.448640 0.448756 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9101 0.5412 0.5373 0.5394 0.5314 8.9048 0.5347 8.9038 0.5337 0.5334 0.5325 8.9144 0.5432 8.8972 0.5345 8.9293 0.5499 0.5439 8.9424 0.5543 0.5534 8.9326 0.5514 0.5512 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9101 0.4588 0.4627 0.4606 0.4686 -0.9048 0.4653 -0.9038 0.4663 0.4666 0.4675 -0.9144 0.4568 -0.8972 0.4655 -0.9293 0.4501 0.4561 -0.9424 0.4457 0.4466 -0.9326 0.4486 0.4488 1.6345 0.7749 0.8101 0.8123 0.7660 1.6690 0.8102 1.6756 0.8085 0.7675 0.7672 1.6233 0.7753 1.6836 0.8064 1.6175 0.8146 0.8144 1.5932 0.8284 0.8222 1.6103 0.8153 0.8277 1.6345 0.7749 0.8101 0.8123 0.7660 1.6690 0.8102 1.6756 0.8085 0.7675 0.7672 1.6233 0.7753 1.6836 0.8064 1.6175 0.8146 0.8144 1.5932 0.8284 0.8222 1.6103 0.8153 0.8277 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 0.7734 0.6671 0.1619 0.1432 0.1354 0.6743 0.7640 0.6369 0.7653 0.1700 0.6304 0.7646 0.1001 0.1725 0.7773 0.1435 0.6421 0.1273 0.1145 0.7149 0.6891 0.6855 0.7063 0.1564 0.7184 0.6729 0 1 0 2 0 14 2 7 3 5 3 11 4 13 5 6 5 9 6 15 7 8 7 10 7 16 8 21 11 12 11 19 13 14 13 17 13 20 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009207221 -610.239847930004 0.01822 -0.18744 -0.16922 -0.17677 0.10187 -0.07490 1.01913 0.10228 1.12141 1.13658 2.88894