Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7534,1.9208,.8856;1.681,1.4933,1.1478;.7382,2.1026,-.124;3.7035,1.272,1.2434;2.6749,-1.4191,.2338;1.953,-1.8737,.7203;-1.081,.164,1.1795;.0058,1.2498,1.0672;2.3092,-1.22,-.6395;-1.6735,.3428,1.9152;2.8844,.8197,1.4548;2.8933,-.0804,.9933;.4659,-2.332,1.5565;-.0623,-2.9774,1.0819;-.0766,-1.5294,1.5572;.6322,2.1757,-1.6419;.909,1.2938,-1.9627;-.3238,2.1903,-1.774;1.1132,-.5127,-2.1058;.259,-.7707,-1.7066;1.1361,-.9087,-2.9793;-1.8739,-.0692,-.0639;-1.9605,1.1102,-.8077;-1.1419,-1.0199,-.8317;-3.1158,-.5593,.2463; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.0669885098 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.861e-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 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7534,1.9208,.8856;1.681,1.4933,1.1478;.7382,2.1026,-.124;3.7035,1.272,1.2434;2.6749,-1.4191,.2338;1.953,-1.8737,.7203;-1.081,.164,1.1795;.0058,1.2498,1.0672;2.3092,-1.22,-.6395;-1.6735,.3428,1.9152;2.8844,.8197,1.4548;2.8933,-.0804,.9933;.4659,-2.332,1.5565;-.0623,-2.9774,1.0819;-.0766,-1.5294,1.5572;.6322,2.1757,-1.6419;.909,1.2938,-1.9627;-.3238,2.1903,-1.774;1.1132,-.5127,-2.1058;.259,-.7707,-1.7066;1.1361,-.9087,-2.9793;-1.8739,-.0692,-.0639;-1.9605,1.1102,-.8077;-1.1419,-1.0199,-.8317;-3.1158,-.5593,.2463; -857.98358257 821.06698851 -1679.05057108 -2825.23211545 1146.18154437 -1710.77702368 852.79344111 2.00608605 51.000008411773 51.000008411773 102.000016823545 -54.239891807385 -4.639389190400 -58.879280997786 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 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-530.8749 -530.5482 -530.3602 -192.0371 -35.5418 -34.3294 -34.0750 -32.4707 -31.4306 -31.1276 -30.9173 -30.6788 -30.3747 -30.1275 -17.9491 -17.7718 -17.6684 -17.2485 -17.0316 -16.8211 -16.4250 -16.2427 -15.8132 -15.2240 -15.0354 -14.1336 -13.7048 -13.3967 -13.1684 -12.8818 -12.8002 -12.6729 -12.4568 -12.2161 -11.9148 -11.8715 -11.3518 -11.1847 -11.1370 -10.9514 -10.8962 -10.5157 -10.3403 -10.1883 2.1790 3.1807 3.4946 3.8129 4.3350 5.5381 6.1309 6.4369 6.7947 7.2700 7.6694 8.2779 8.3582 8.8957 8.9778 9.2487 9.9868 10.8819 11.7873 12.9557 14.2556 15.1475 20.2712 21.2685 22.0708 22.7026 22.9429 23.1809 23.7523 23.7876 23.9871 24.2244 25.4150 25.7072 26.0892 26.2682 26.4060 26.8525 27.0295 27.7056 28.0162 28.1211 28.7099 29.2073 29.5477 30.1808 30.5185 30.7339 30.9952 31.6202 31.8064 32.2615 32.6164 32.8187 33.2361 33.4899 33.5289 33.8088 34.4973 34.7756 35.1006 35.6049 35.9994 36.1958 36.7831 36.9131 37.1594 37.7390 38.0115 38.7485 39.4529 40.3508 40.6250 42.2612 45.0785 45.8891 45.8995 46.4384 46.5335 46.9210 47.1194 47.3661 47.5601 47.6805 47.7683 47.7931 47.9016 48.0954 48.2481 48.4187 48.4957 48.5662 49.0643 49.2527 49.5672 49.6963 50.3803 50.5586 50.9590 51.2477 51.4696 52.4249 52.6685 53.2068 53.3365 54.0125 54.7780 57.0497 60.9844 65.8153 66.0095 66.4713 66.6473 68.4991 69.1282 69.2748 69.4226 70.4391 71.9800 72.6837 72.9267 73.2607 74.3672 75.9650 76.2258 77.7718 79.4907 83.2910 87.9052 89.1151 89.4116 270.4897 688.6868 689.2856 690.7322 693.5956 694.5651 695.8106 697.7571 890.1689 891.5738 899.4183 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899524 0.498644 0.490536 0.438660 -0.894253 0.459856 -0.785741 0.508859 0.439173 0.455396 -0.883281 0.477763 -0.851797 0.431080 0.458945 -0.863439 0.458911 0.457010 -0.876782 0.478340 0.440738 0.735652 -0.396246 -0.420005 -0.358496 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8995 0.5014 0.5095 0.5613 8.8943 0.5401 8.7857 0.4911 0.5608 0.5446 8.8833 0.5222 8.8518 0.5689 0.5411 8.8634 0.5411 0.5430 8.8768 0.5217 0.5593 4.2643 9.3962 9.4200 9.3585 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8995 0.4986 0.4905 0.4387 -0.8943 0.4599 -0.7857 0.5089 0.4392 0.4554 -0.8833 0.4778 -0.8518 0.4311 0.4589 -0.8634 0.4589 0.4570 -0.8768 0.4783 0.4407 0.7357 -0.3962 -0.4200 -0.3585 1.6786 0.7748 0.7882 0.7905 1.6622 0.8122 1.8613 0.7664 0.8197 0.7736 1.6673 0.7973 1.6885 0.7969 0.8015 1.7140 0.8097 0.7917 1.6897 0.7883 0.7888 3.6042 1.0124 0.9859 1.0580 1.6786 0.7748 0.7882 0.7905 1.6622 0.8122 1.8613 0.7664 0.8197 0.7736 1.6673 0.7973 1.6885 0.7969 0.8015 1.7140 0.8097 0.7917 1.6897 0.7883 0.7888 3.6042 1.0124 0.9859 1.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5052 0.5498 0.5509 0.2653 0.2366 0.7862 0.6670 0.7302 0.2181 0.1453 0.2095 0.7638 0.7594 0.5770 0.7945 0.7101 0.6823 0.7464 0.1264 0.6521 0.7873 0.1258 0.9296 0.8126 1.0220 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010455233 -857.902384333358 20.19616 -18.92557 1.27059 0.84731 -0.74547 0.10184 1.94959 -2.58191 -0.63233 1.42289 3.61669 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7539,1.9207,.8878;1.6829,1.4945,1.1469;.7362,2.1031,-.1216;3.7039,1.2718,1.2404;2.6746,-1.4183,.2329;1.9522,-1.8737,.7181;-1.0809,.1634,1.1778;.0079,1.2483,1.0701;2.3097,-1.219,-.6411;-1.6737,.3416,1.9141;2.8852,.8201,1.4541;2.8936,-.0811,.9947;.4657,-2.3291,1.5569;-.0624,-2.9746,1.083;-.0781,-1.5274,1.5589;.6328,2.1743,-1.6394;.9077,1.2928,-1.9619;-.3229,2.1902,-1.7725;1.1144,-.5142,-2.1055;.26,-.7715,-1.7048;1.1358,-.9096,-2.9796;-1.8747,-.0693,-.0652;-1.9616,1.1097,-.8092;-1.143,-1.0193,-.8346;-3.1163,-.5606,.2451; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.0889271387 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.863e-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 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7539,1.9207,.8878;1.6829,1.4945,1.1469;.7362,2.1031,-.1216;3.7039,1.2718,1.2404;2.6746,-1.4183,.2329;1.9522,-1.8737,.7181;-1.0809,.1634,1.1778;.0079,1.2483,1.0701;2.3097,-1.219,-.6411;-1.6737,.3416,1.9141;2.8852,.8201,1.4541;2.8936,-.0811,.9947;.4657,-2.3291,1.5569;-.0624,-2.9746,1.083;-.0781,-1.5274,1.5589;.6328,2.1743,-1.6394;.9077,1.2928,-1.9619;-.3229,2.1902,-1.7725;1.1144,-.5142,-2.1055;.26,-.7715,-1.7048;1.1358,-.9096,-2.9796;-1.8747,-.0693,-.0652;-1.9616,1.1097,-.8092;-1.143,-1.0193,-.8346;-3.1163,-.5606,.2451; -857.98359798 821.08892714 -1679.07252512 -2825.27868465 1146.20615954 -1710.77585905 852.79226107 2.00608746 51.000010345154 51.000010345154 102.000020690309 -54.239689753889 -4.639397313234 -58.879087067123 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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45.9086 46.4357 46.5377 46.9199 47.1162 47.3669 47.5620 47.6832 47.7675 47.7939 47.9050 48.0901 48.2469 48.4211 48.4983 48.5696 49.0689 49.2553 49.5715 49.7000 50.3636 50.5483 50.9563 51.2447 51.4658 52.4223 52.6735 53.2096 53.3358 54.0100 54.7806 57.0544 60.9838 65.8112 66.0051 66.4873 66.6553 68.5044 69.1244 69.2681 69.4120 70.4265 71.9583 72.6806 72.9278 73.2595 74.3681 75.9685 76.2273 77.7797 79.5023 83.2913 87.8865 89.1259 89.4067 270.4860 688.6945 689.2876 690.7283 693.6000 694.5710 695.8079 697.7517 890.1717 891.5689 899.4063 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899329 0.498615 0.490687 0.438632 -0.894499 0.459807 -0.785702 0.508659 0.439324 0.455361 -0.883240 0.477889 -0.851843 0.431043 0.458891 -0.863441 0.458894 0.456996 -0.876871 0.478340 0.440741 0.735818 -0.396082 -0.420084 -0.358605 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 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5050 0.5498 0.5514 0.2655 0.2364 0.7863 0.6671 0.7298 0.2180 0.1453 0.2092 0.7638 0.7595 0.5770 0.7945 0.7099 0.6824 0.7465 0.1264 0.6518 0.7872 0.1261 0.9299 0.8122 1.0218 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010456721 -857.902397470108 20.20089 -18.93307 1.26782 0.85032 -0.74634 0.10398 1.96444 -2.59358 -0.62914 1.41915 3.60720 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7547,1.9203,.8902;1.6827,1.4934,1.1518;.7398,2.1009,-.1195;3.7041,1.2733,1.2368;2.6744,-1.4181,.2318;1.9513,-1.8717,.7178;-1.0812,.1625,1.1762;.0077,1.2489,1.071;2.3094,-1.2189,-.6423;-1.6748,.3401,1.9124;2.8869,.8199,1.453;2.895,-.08,.9909;.4651,-2.3264,1.5577;-.0634,-2.9716,1.084;-.0783,-1.5243,1.5585;.6319,2.1734,-1.6367;.9078,1.2925,-1.9596;-.3237,2.1876,-1.7698;1.1151,-.5156,-2.1048;.2603,-.7722,-1.7035;1.1356,-.9109,-2.9792;-1.8752,-.0696,-.0669;-1.9622,1.1096,-.8105;-1.1436,-1.0191,-.8376;-3.1166,-.5615,.2436; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.1403884571 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.863e-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 0.007 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.9069 46.4314 46.5387 46.9134 47.1090 47.3676 47.5616 47.6800 47.7656 47.7930 47.9009 48.0884 48.2471 48.4217 48.4994 48.5685 49.0645 49.2493 49.5664 49.6919 50.3612 50.5406 50.9575 51.2438 51.4669 52.4168 52.6793 53.2101 53.3377 54.0136 54.7840 57.0469 60.9752 65.8097 66.0004 66.4864 66.6594 68.5159 69.1258 69.2668 69.4105 70.4203 71.9445 72.6871 72.9328 73.2343 74.3641 75.9928 76.2372 77.7708 79.5003 83.2866 87.8715 89.1244 89.4024 270.4786 688.7017 689.2922 690.7293 693.6043 694.5735 695.8159 697.7426 890.1676 891.5623 899.3975 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899231 0.498749 0.490599 0.438610 -0.894548 0.459737 -0.785722 0.508544 0.439400 0.455389 -0.883266 0.477797 -0.851930 0.431025 0.458860 -0.863467 0.458823 0.457161 -0.877001 0.478344 0.440754 0.736102 -0.395885 -0.420202 -0.358641 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 O H H H O H O H H H O H O H H O H H 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0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5049 0.5498 0.5518 0.2655 0.2365 0.7863 0.6671 0.7295 0.2183 0.1454 0.2089 0.7638 0.7595 0.5768 0.7945 0.7097 0.6826 0.7462 0.1263 0.6515 0.7872 0.1264 0.9299 0.8118 1.0218 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010460610 -857.902400939920 20.20374 -18.93836 1.26538 0.85439 -0.74585 0.10855 1.97961 -2.60718 -0.62757 1.41662 3.60077 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7551,1.9197,.8925;1.6839,1.4926,1.1518;.7388,2.1015,-.1171;3.7052,1.2737,1.233;2.6745,-1.4174,.2305;1.9514,-1.8693,.718;-1.0824,.1616,1.1752;.0083,1.248,1.0722;2.3086,-1.2186,-.6433;-1.6767,.3385,1.9107;2.8888,.8201,1.4518;2.8958,-.08,.9899;.4646,-2.3234,1.5577;-.0643,-2.9691,1.0848;-.0781,-1.5209,1.5568;.6322,2.1726,-1.6342;.9097,1.2919,-1.9566;-.3237,2.1851,-1.7666;1.1149,-.5173,-2.1034;.2594,-.7728,-1.7034;1.1358,-.9123,-2.9776;-1.8756,-.0699,-.0686;-1.9628,1.1098,-.8112;-1.1437,-1.0194,-.8395;-3.1169,-.562,.242; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.2243150613 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.863e-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 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.8959 46.4291 46.5337 46.9098 47.1058 47.3652 47.5607 47.6790 47.7629 47.7923 47.9012 48.0843 48.2466 48.4211 48.4968 48.5694 49.0571 49.2451 49.5625 49.6887 50.3639 50.5366 50.9571 51.2431 51.4677 52.4198 52.6825 53.2140 53.3412 54.0167 54.7885 57.0410 60.9661 65.8150 65.9994 66.4784 66.6668 68.5276 69.1267 69.2687 69.4182 70.4164 71.9350 72.6808 72.9369 73.2338 74.3752 76.0304 76.2432 77.7559 79.4916 83.2846 87.8679 89.1143 89.4013 270.4752 688.7119 689.2972 690.7311 693.6143 694.5757 695.8202 697.7376 890.1608 891.5593 899.3950 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899110 0.498706 0.490563 0.438632 -0.894692 0.459702 -0.785735 0.508391 0.439539 0.455457 -0.883196 0.477773 -0.852130 0.430997 0.458879 -0.863554 0.458795 0.457278 -0.877085 0.478417 0.440758 0.736233 -0.395722 -0.420302 -0.358593 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 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5046 0.5498 0.5523 0.2658 0.2365 0.7863 0.6671 0.7291 0.2186 0.1454 0.2087 0.7637 0.7595 0.5766 0.7945 0.7093 0.6827 0.7458 0.1262 0.6513 0.7872 0.1266 0.9299 0.8114 1.0218 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010465112 -857.902407439022 20.20628 -18.94240 1.26387 0.85717 -0.74656 0.11060 1.98993 -2.61906 -0.62914 1.41613 3.59952 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7557,1.9187,.8953;1.6852,1.4914,1.1534;.7391,2.1011,-.1143;3.7064,1.275,1.2279;2.6741,-1.4163,.2293;1.9516,-1.8688,.7169;-1.0838,.1605,1.1739;.009,1.2471,1.0739;2.3079,-1.2182,-.6445;-1.6786,.3364,1.9089;2.8913,.8206,1.4501;2.8973,-.0798,.9883;.4642,-2.3186,1.5573;-.0639,-2.9664,1.0862;-.0803,-1.5171,1.5555;.6321,2.1712,-1.631;.9107,1.2912,-1.9545;-.324,2.1826,-1.7627;1.1147,-.5184,-2.1016;.2593,-.7747,-1.7023;1.1365,-.9136,-2.9756;-1.8765,-.0701,-.0704;-1.9632,1.1101,-.8123;-1.1443,-1.0193,-.8414;-3.1179,-.562,.2391; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.3676334139 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.864e-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 0.007 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 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45.8953 46.4292 46.5348 46.9088 47.1051 47.3632 47.5619 47.6796 47.7630 47.7929 47.9027 48.0826 48.2474 48.4236 48.4999 48.5700 49.0579 49.2448 49.5618 49.6877 50.3615 50.5356 50.9606 51.2469 51.4671 52.4196 52.6844 53.2176 53.3444 54.0163 54.7919 57.0384 60.9659 65.8201 66.0015 66.4780 66.6804 68.5415 69.1280 69.2712 69.4206 70.4123 71.9257 72.6776 72.9398 73.2294 74.3870 76.0592 76.2555 77.7462 79.4893 83.2862 87.8663 89.1131 89.4023 270.4779 688.7259 689.3022 690.7290 693.6212 694.5782 695.8217 697.7322 890.1603 891.5590 899.3934 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899029 0.498749 0.490540 0.438611 -0.894913 0.459749 -0.785739 0.508267 0.439660 0.455477 -0.883136 0.477874 -0.852442 0.430863 0.459015 -0.863728 0.458847 0.457409 -0.877140 0.478486 0.440748 0.736228 -0.395599 -0.420295 -0.358503 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8990 0.5013 0.5095 0.5614 8.8949 0.5403 8.7857 0.4917 0.5603 0.5445 8.8831 0.5221 8.8524 0.5691 0.5410 8.8637 0.5412 0.5426 8.8771 0.5215 0.5593 4.2638 9.3956 9.4203 9.3585 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8990 0.4987 0.4905 0.4386 -0.8949 0.4597 -0.7857 0.5083 0.4397 0.4555 -0.8831 0.4779 -0.8524 0.4309 0.4590 -0.8637 0.4588 0.4574 -0.8771 0.4785 0.4407 0.7362 -0.3956 -0.4203 -0.3585 1.6794 0.7746 0.7880 0.7905 1.6618 0.8123 1.8619 0.7671 0.8196 0.7735 1.6676 0.7972 1.6878 0.7970 0.8018 1.7138 0.8097 0.7916 1.6898 0.7882 0.7888 3.6032 1.0135 0.9854 1.0579 1.6794 0.7746 0.7880 0.7905 1.6618 0.8123 1.8619 0.7671 0.8196 0.7735 1.6676 0.7972 1.6878 0.7970 0.8018 1.7138 0.8097 0.7916 1.6898 0.7882 0.7888 3.6032 1.0135 0.9854 1.0579 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5042 0.5498 0.5529 0.2661 0.2366 0.7863 0.6671 0.7288 0.2187 0.1453 0.2082 0.7637 0.7595 0.5763 0.7947 0.7088 0.6828 0.7454 0.1260 0.6511 0.7872 0.1267 0.9298 0.8113 1.0219 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 19 23 21 22 21 23 21 24 -0.010470127 -857.902410897237 20.21263 -18.94835 1.26428 0.85351 -0.74653 0.10698 2.00475 -2.63355 -0.62880 1.41606 3.59935 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7557,1.9187,.8953;1.6852,1.4914,1.1534;.7391,2.1011,-.1143;3.7064,1.275,1.2279;2.6741,-1.4163,.2293;1.9516,-1.8688,.7169;-1.0838,.1605,1.1739;.009,1.2471,1.0739;2.3079,-1.2182,-.6445;-1.6786,.3364,1.9089;2.8913,.8206,1.4501;2.8973,-.0798,.9883;.4642,-2.3186,1.5573;-.0639,-2.9664,1.0862;-.0803,-1.5171,1.5555;.6321,2.1712,-1.631;.9107,1.2912,-1.9545;-.324,2.1826,-1.7627;1.1147,-.5184,-2.1016;.2593,-.7747,-1.7023;1.1365,-.9136,-2.9756;-1.8765,-.0701,-.0704;-1.9632,1.1101,-.8123;-1.1443,-1.0193,-.8414;-3.1179,-.562,.2391; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 821.3676334139 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.864e-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 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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