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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1695,-1.3461,.5261;-2.8276,-2.0214,.7208;-2.3353,-1.0626,-.4095;.6122,1.1675,1.2537;1.8559,-.9347,-2.6779;-.4163,-1.8251,.56;3.5565,.3769,-.3262;3.0488,.3262,.5042;-.1061,1.8012,.8839;-1.0051,1.4967,1.3103;4.2607,-.2728,-.2201;-.1681,1.6196,-.1188;1.5684,-.6721,-1.7976;2.3656,-.3033,-1.3432;1.6187,.1221,1.7005;1.6846,.0394,2.6588;.5467,-1.9948,.5525;.8338,-1.7472,-.3421;-2.2567,.9579,1.8671;-2.3112,.0691,1.4326;-2.1138,.7757,2.8036;-2.4916,-.4185,-1.9634;-1.7523,.2204,-1.9437;-3.2851,.1285,-1.9156;-.2607,1.2129,-1.6091;-.0591,1.9429,-2.2056;.4492,.5286,-1.7551;1.2186,-.7297,1.3631; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 630.7358639241 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 2.511e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1695,-1.3461,.5261;-2.8276,-2.0214,.7208;-2.3353,-1.0626,-.4095;.6122,1.1675,1.2537;1.8559,-.9347,-2.6779;-.4163,-1.8251,.56;3.5565,.3769,-.3262;3.0488,.3262,.5042;-.1061,1.8012,.8839;-1.0051,1.4967,1.3103;4.2607,-.2728,-.2201;-.1681,1.6196,-.1188;1.5684,-.6721,-1.7976;2.3656,-.3033,-1.3432;1.6187,.1221,1.7005;1.6846,.0394,2.6588;.5467,-1.9948,.5525;.8338,-1.7472,-.3421;-2.2567,.9579,1.8671;-2.3112,.0691,1.4326;-2.1138,.7757,2.8036;-2.4916,-.4185,-1.9634;-1.7523,.2204,-1.9437;-3.2851,.1285,-1.9156;-.2607,1.2129,-1.6091;-.0591,1.9429,-2.2056;.4492,.5286,-1.7551;1.2186,-.7297,1.3631; 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 1996 GEPOL Volume 1044.1601 GEPOL Surface-area 823.6421 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05070056 630.73586392 -1317.78656448 -2189.05571228 871.26914780 -0.14139983 -1369.64515629 682.59445573 2.00652839 44.999891692388 44.999891692388 89.999783384776 -45.131848420620 -4.030696453713 -49.162544874333 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 0.0000 0.0000 -531.5785 -530.8160 -530.7807 -530.6319 -530.5430 -530.5147 -530.3702 -530.3397 -530.1474 -32.0704 -30.8503 -30.7695 -30.7384 -30.4659 -30.2475 -30.1541 -29.9914 -29.8395 -17.2449 -17.2269 -16.6978 -16.5827 -16.4914 -16.3107 -16.2126 -16.0309 -15.9909 -15.8829 -13.7925 -13.4259 -13.3490 -12.6982 -12.6253 -12.5132 -12.2644 -12.0895 -11.6982 -10.7646 -10.6221 -10.5092 -10.3962 -10.3757 -10.2161 -10.1881 -10.0925 2.6202 3.7309 4.0709 4.6157 4.8255 4.9959 5.2520 6.2354 6.7973 7.6455 7.7743 8.0805 8.5553 8.9007 9.2047 9.4806 9.5947 9.9030 10.1919 20.6957 21.1331 22.0368 22.4949 22.8089 23.1337 23.5414 24.2031 24.2538 24.6831 24.6984 25.1195 25.3610 25.5883 26.0751 26.2338 26.5504 26.9789 27.1007 27.5976 27.7814 28.1078 28.7693 29.0831 29.6327 30.2131 30.6702 31.0768 31.3937 31.5267 31.5813 32.2014 32.2748 32.5572 32.7773 33.2085 33.3373 33.6239 34.2784 34.4942 35.5222 35.8119 36.5631 38.1137 39.0138 40.0121 46.4729 46.5545 46.8869 47.4326 47.6366 47.7538 47.8526 47.9182 47.9749 48.0469 48.0683 48.1486 48.2232 48.2961 48.3378 48.4251 48.4820 48.5749 48.5909 48.6583 48.8627 49.0186 49.1967 49.5250 49.8635 50.4876 51.8612 52.0876 52.5566 52.8948 53.3467 53.5658 53.7364 53.8825 54.6879 67.2936 67.7648 68.3932 68.9455 69.2542 69.6147 69.8443 70.1611 72.3416 72.7670 73.2617 74.0304 74.3527 74.4383 75.0092 75.4309 75.5928 78.0917 78.6455 687.7176 688.2795 689.4876 692.7975 694.1677 695.5275 695.7213 696.0024 698.0348 1.0000000 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 27 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 H -0.894370 0.475310 0.476133 0.508357 0.475489 0.463125 -0.897988 0.467942 -0.899696 0.505967 0.466707 0.510235 -0.895859 0.473672 -0.895649 0.483736 -0.929317 0.457271 -0.901466 0.480187 0.476345 -0.902529 0.469667 0.465480 -0.893984 0.483446 0.490547 0.481240 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 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 H 8.8944 0.5247 0.5239 0.4916 0.5245 0.5369 8.8980 0.5321 8.8997 0.4940 0.5333 0.4898 8.8959 0.5263 8.8956 0.5163 8.9293 0.5427 8.9015 0.5198 0.5237 8.9025 0.5303 0.5345 8.8940 0.5166 0.5095 0.5188 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 1.0000 -0.8944 0.4753 0.4761 0.5084 0.4755 0.4631 -0.8980 0.4679 -0.8997 0.5060 0.4667 0.5102 -0.8959 0.4737 -0.8956 0.4837 -0.9293 0.4573 -0.9015 0.4802 0.4763 -0.9025 0.4697 0.4655 -0.8940 0.4834 0.4905 0.4812 1.7042 0.7593 0.7972 0.7683 0.7597 0.8084 1.6535 0.7961 1.6908 0.7701 0.7673 0.7658 1.6948 0.7991 1.7110 0.7525 1.6237 0.8063 1.6710 0.7931 0.7585 1.6498 0.7970 0.7682 1.7182 0.7522 0.7809 0.7934 1.7042 0.7593 0.7972 0.7683 0.7597 0.8084 1.6535 0.7961 1.6908 0.7701 0.7673 0.7658 1.6948 0.7991 1.7110 0.7525 1.6237 0.8063 1.6710 0.7931 0.7585 1.6498 0.7970 0.7682 1.7182 0.7522 0.7809 0.7934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7574 0.6205 0.1271 0.1589 0.1745 0.5480 0.2171 0.7572 0.6806 0.6913 0.7684 0.1677 0.1050 0.5229 0.5587 0.2474 0.2064 0.6291 0.1740 0.7492 0.5968 0.7084 0.1922 0.6313 0.7582 0.6789 0.7690 0.1180 0.7496 0.6018 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011258009 -686.978884755503 0.03595 -0.10605 -0.07010 -0.55048 0.72545 0.17498 0.02164 0.35291 0.37455 0.41931 1.06580 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.8361,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9169;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 630.6159690353 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 2.508e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.8361,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9169;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; 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 1997 GEPOL Volume 1044.1106 GEPOL Surface-area 823.5599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05063896 630.61596904 -1317.66660799 -2188.80626489 871.13965690 -0.14142465 -1369.65564908 682.60501012 2.00651274 44.999894273567 44.999894273567 89.999788547134 -45.133225932328 -4.030720003984 -49.163945936312 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 0.0000 0.0000 -531.5731 -530.8211 -530.7825 -530.6402 -530.5413 -530.5186 -530.3608 -530.3287 -530.1479 -32.0677 -30.8535 -30.7734 -30.7413 -30.4729 -30.2549 -30.1590 -29.9994 -29.8420 -17.2415 -17.2269 -16.6999 -16.5853 -16.4977 -16.3111 -16.2160 -16.0390 -16.0020 -15.8842 -13.7940 -13.4243 -13.3510 -12.6982 -12.6279 -12.5115 -12.2662 -12.0922 -11.6998 -10.7671 -10.6233 -10.5121 -10.3973 -10.3778 -10.2179 -10.1890 -10.0927 2.6206 3.7330 4.0724 4.6144 4.8325 5.0042 5.2584 6.2331 6.7979 7.6528 7.7752 8.0831 8.5448 8.8940 9.2023 9.4765 9.5925 9.9044 10.1941 20.6966 21.1395 22.0396 22.4996 22.8114 23.1358 23.5457 24.2014 24.2626 24.6860 24.6972 25.1159 25.3611 25.5787 26.0751 26.2380 26.5557 26.9894 27.1045 27.5974 27.7838 28.1114 28.7639 29.0775 29.6226 30.2143 30.6654 31.0822 31.3984 31.5438 31.5819 32.2095 32.2743 32.5486 32.7824 33.2024 33.3379 33.6262 34.2854 34.4702 35.5251 35.8075 36.5651 38.1108 39.0222 40.0043 46.4787 46.5556 46.8845 47.4295 47.6321 47.7499 47.8509 47.9179 47.9716 48.0420 48.0648 48.1450 48.2197 48.2920 48.3360 48.4206 48.4797 48.5711 48.5909 48.6523 48.8577 49.0259 49.1904 49.5274 49.8532 50.4920 51.8588 52.0919 52.5622 52.8949 53.3459 53.5736 53.7381 53.8910 54.6863 67.3088 67.8006 68.3936 68.9303 69.2487 69.6217 69.8365 70.1547 72.3572 72.8047 73.2877 74.0313 74.3420 74.4246 74.9958 75.4233 75.5644 78.1019 78.6574 687.7212 688.2817 689.4829 692.7998 694.1552 695.5146 695.7046 695.9955 698.0391 1.0000000 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 27 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 H -0.894412 0.475242 0.476283 0.508309 0.475513 0.463056 -0.897978 0.467776 -0.899843 0.506043 0.466588 0.510245 -0.895656 0.473442 -0.895629 0.483730 -0.929203 0.457193 -0.901244 0.480165 0.476466 -0.902644 0.469739 0.465410 -0.893881 0.483544 0.490512 0.481235 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 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 H 8.8944 0.5248 0.5237 0.4917 0.5245 0.5369 8.8980 0.5322 8.8998 0.4940 0.5334 0.4898 8.8957 0.5266 8.8956 0.5163 8.9292 0.5428 8.9012 0.5198 0.5235 8.9026 0.5303 0.5346 8.8939 0.5165 0.5095 0.5188 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 1.0000 -0.8944 0.4752 0.4763 0.5083 0.4755 0.4631 -0.8980 0.4678 -0.8998 0.5060 0.4666 0.5102 -0.8957 0.4734 -0.8956 0.4837 -0.9292 0.4572 -0.9012 0.4802 0.4765 -0.9026 0.4697 0.4654 -0.8939 0.4835 0.4905 0.4812 1.7042 0.7593 0.7970 0.7683 0.7596 0.8085 1.6535 0.7964 1.6906 0.7699 0.7673 0.7657 1.6949 0.7993 1.7110 0.7524 1.6238 0.8063 1.6714 0.7932 0.7584 1.6495 0.7969 0.7682 1.7183 0.7521 0.7810 0.7934 1.7042 0.7593 0.7970 0.7683 0.7596 0.8085 1.6535 0.7964 1.6906 0.7699 0.7673 0.7657 1.6949 0.7993 1.7110 0.7524 1.6238 0.8063 1.6714 0.7932 0.7584 1.6495 0.7969 0.7682 1.7183 0.7521 0.7810 0.7934 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7575 0.6206 0.1271 0.1587 0.1741 0.5481 0.2170 0.7572 0.6807 0.6916 0.7685 0.1673 0.1050 0.5226 0.5586 0.2476 0.2064 0.6298 0.1737 0.7492 0.5970 0.7086 0.1920 0.6316 0.7581 0.6790 0.7691 0.1179 0.7495 0.6022 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011253073 -686.978885053321 0.02519 -0.11143 -0.08624 -0.55911 0.72614 0.16703 0.00823 0.35246 0.36069 0.40673 1.03383 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.8361,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9169;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 630.6159690353 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 2.508e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.8361,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9169;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; 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 1997 GEPOL Volume 1044.1106 GEPOL Surface-area 823.5599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05060430 630.61596904 -1317.66657333 -2188.80442031 871.13784698 -0.14142413 -1369.65331003 682.60270573 2.00651609 44.999894277342 44.999894277342 89.999788554684 -45.133161288313 -4.030717858258 -49.163879146571 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 0.0000 0.0000 -531.5749 -530.8183 -530.7815 -530.6355 -530.5412 -530.5179 -530.3568 -530.3197 -530.1481 -32.0680 -30.8524 -30.7723 -30.7406 -30.4710 -30.2531 -30.1577 -29.9972 -29.8416 -17.2416 -17.2270 -16.6992 -16.5845 -16.4969 -16.3102 -16.2151 -16.0375 -15.9995 -15.8837 -13.7934 -13.4239 -13.3499 -12.6973 -12.6267 -12.5108 -12.2651 -12.0912 -11.6993 -10.7662 -10.6227 -10.5110 -10.3967 -10.3772 -10.2162 -10.1860 -10.0927 2.6211 3.7338 4.0729 4.6148 4.8336 5.0050 5.2594 6.2331 6.7981 7.6538 7.7758 8.0840 8.5456 8.8944 9.2029 9.4771 9.5931 9.9046 10.1945 20.6968 21.1398 22.0401 22.4997 22.8118 23.1362 23.5466 24.2020 24.2635 24.6863 24.6980 25.1170 25.3614 25.5796 26.0762 26.2388 26.5569 26.9906 27.1052 27.5987 27.7845 28.1120 28.7644 29.0778 29.6231 30.2151 30.6662 31.0833 31.3991 31.5447 31.5829 32.2112 32.2751 32.5495 32.7835 33.2031 33.3386 33.6272 34.2862 34.4711 35.5258 35.8082 36.5654 38.1112 39.0226 40.0049 46.4788 46.5555 46.8850 47.4310 47.6330 47.7509 47.8515 47.9187 47.9722 48.0428 48.0657 48.1455 48.2205 48.2928 48.3365 48.4214 48.4810 48.5729 48.5913 48.6543 48.8584 49.0269 49.1917 49.5275 49.8540 50.4933 51.8593 52.0925 52.5629 52.8955 53.3464 53.5746 53.7389 53.8915 54.6868 67.3103 67.8027 68.3945 68.9309 69.2493 69.6221 69.8370 70.1552 72.3575 72.8063 73.2899 74.0323 74.3425 74.4251 74.9961 75.4239 75.5649 78.1020 78.6575 687.7229 688.2854 689.4844 692.8024 694.1593 695.5170 695.7065 695.9960 698.0387 1.0000000 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 27 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 H -0.894419 0.475238 0.476268 0.508308 0.475505 0.463056 -0.897928 0.467769 -0.899895 0.506044 0.466561 0.510252 -0.895653 0.473425 -0.895606 0.483722 -0.929205 0.457187 -0.901157 0.480133 0.476451 -0.902534 0.469671 0.465395 -0.893830 0.483532 0.490490 0.481222 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 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 H 8.8944 0.5248 0.5237 0.4917 0.5245 0.5369 8.8979 0.5322 8.8999 0.4940 0.5334 0.4897 8.8957 0.5266 8.8956 0.5163 8.9292 0.5428 8.9012 0.5199 0.5235 8.9025 0.5303 0.5346 8.8938 0.5165 0.5095 0.5188 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 1.0000 -0.8944 0.4752 0.4763 0.5083 0.4755 0.4631 -0.8979 0.4678 -0.8999 0.5060 0.4666 0.5103 -0.8957 0.4734 -0.8956 0.4837 -0.9292 0.4572 -0.9012 0.4801 0.4765 -0.9025 0.4697 0.4654 -0.8938 0.4835 0.4905 0.4812 1.7042 0.7593 0.7970 0.7683 0.7597 0.8085 1.6536 0.7964 1.6905 0.7699 0.7674 0.7657 1.6949 0.7993 1.7111 0.7524 1.6238 0.8063 1.6715 0.7932 0.7584 1.6496 0.7970 0.7682 1.7184 0.7521 0.7810 0.7934 1.7042 0.7593 0.7970 0.7683 0.7597 0.8085 1.6536 0.7964 1.6905 0.7699 0.7674 0.7657 1.6949 0.7993 1.7111 0.7524 1.6238 0.8063 1.6715 0.7932 0.7584 1.6496 0.7970 0.7682 1.7184 0.7521 0.7810 0.7934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7575 0.6206 0.1271 0.1587 0.1741 0.5481 0.2170 0.7572 0.6807 0.6916 0.7685 0.1673 0.1050 0.5225 0.5586 0.2476 0.2064 0.6298 0.1737 0.7492 0.5970 0.7086 0.1920 0.6316 0.7581 0.6791 0.7691 0.1178 0.7495 0.6022 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.011253073 -686.978850393988 0.02519 -0.11171 -0.08652 -0.55911 0.72634 0.16722 0.00823 0.35254 0.36077 0.40694 1.03437